
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
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 |__ |  _|___|_____|  23.9.2b1
 |___|_|             

User:   aes38@compute-13
Date:   Sat Oct 21 22:53:52 2023
Arch:   x86_64
Pid:    31979
CWD:    /users/home/aes38/Rydberg/new/ammonia/pw/thirdext
Python: 3.9.6
gpaw:   /users/home/aes38/gpaw/gpaw (f5d5d6d24c)
_gpaw:  /users/home/aes38/gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (f5d5d6d24c)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  6.2.2
units:  Angstrom and eV
cores: 48
OpenMP: False
OMP_NUM_THREADS: 1

Reading from ../ground.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: dzp
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: False,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {ecut: 600.0,
         name: pw}
  nbands: -10
  occupations: {name: fixed-uniform}
  spinpol: True
  symmetry: off
  xc: PBE

Initialize ...

species:
  N:
    name: Nitrogen
    id: f7500608b86eaa90eef8b1d9a670dc53
    Z: 7.0
    valence: 5
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/N.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.18,
                           lmax: 2}
    cutoffs: {filter: 1.11,
              core: 0.96}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -18.583   0.603
      - 2p(3.00)    -7.089   0.529
      -  s           8.629   0.603
      -  p          20.123   0.529
      -  d           0.000   0.577
  
    # LCAO basis set for N:
    #   Name: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/N.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=4.8594 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.0625 Bohr: 2p-sz confined orbital
    #     l=0, rc=2.6094 Bohr: 2s-dz split-valence wave
    #     l=1, rc=3.2656 Bohr: 2p-dz split-valence wave
    #     l=2, rc=6.0625 Bohr: d-type Gaussian polarization
    #   Number of RI-basis functions 0

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # LCAO basis set for H:
    #   Name: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/H.dzp.basis.gz
    #   Number of radial functions: 3
    #   Number of spherical harmonics: 5
    #     l=0, rc=6.4219 Bohr: 1s-sz confined orbital
    #     l=0, rc=3.6094 Bohr: 1s-dz split-valence wave
    #     l=1, rc=6.4219 Bohr: p-type Gaussian polarization
    #   Number of RI-basis functions 0

Reference energy: -1519.191991  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

1 k-point (Gamma)
1 k-point in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.00000000    0.00000000    0.00000000          1/1

Wave functions: Plane wave expansion
  Cutoff energy: 600.000 eV
  Number of coefficients: 314827 (reduced to 157414)
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using Numpy's FFT
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: # Uniform distribution of occupation numbers 

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: L-BFGS algorithm
       Line search: step size equals one
       Preconditioning: True
       Orbital-density self-interaction corrections: ks
       WARNING: do not use it for metals as occupation numbers are
                not found variationally
 

Densities:
  Coarse grid: 147*144*140 grid
  Fine grid: 294*288*280 grid
  Total Charge: 0.000000 

Density mixing:
  Method: difference
  Backend: no-mixing
  Linear mixing parameter: 0
  old densities: 0
  Damping of long wavelength oscillations: 0 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 294*288*280 grid
  Using the PBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 1215.13 MiB
  Calculator: 103.52 MiB
    Density: 31.02 MiB
      Arrays: 16.72 MiB
      Localized functions: 14.31 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 12.77 MiB
      Arrays: 12.42 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.35 MiB
    Wavefunctions: 59.72 MiB
      Arrays psit_nG: 1.40 MiB
      Eigensolver: 0.25 MiB
      Projections: 0.00 MiB
      Projectors: 0.43 MiB
      PW-descriptor: 57.65 MiB

Total number of cores used: 48
Domain decomposition: 4 x 4 x 3

Number of atoms: 4
Number of atomic orbitals: 28
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: all

... initialized

Input parameters:
  eigensolver: {blocksize: 1,
                converge_unocc: False,
                excited_state: True,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}

Input parameters:
  occupations: {name: mom,
                numbers: [[1. 1. 1. ... 0. 0. 0.]
 [1. 1. 1. ... 0. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: False,
                use_projections: True}

Excited-state calculation with Maximum Overlap Method
  Gaussian smearing of holes and excited electrons: off

Initialize ...

species:
  N:
    name: Nitrogen
    id: f7500608b86eaa90eef8b1d9a670dc53
    Z: 7.0
    valence: 5
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/N.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.18,
                           lmax: 2}
    cutoffs: {filter: 1.11,
              core: 0.96}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -18.583   0.603
      - 2p(3.00)    -7.089   0.529
      -  s           8.629   0.603
      -  p          20.123   0.529
      -  d           0.000   0.577
  
    # LCAO basis set for N:
    #   Name: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/N.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=4.8594 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.0625 Bohr: 2p-sz confined orbital
    #     l=0, rc=2.6094 Bohr: 2s-dz split-valence wave
    #     l=1, rc=3.2656 Bohr: 2p-dz split-valence wave
    #     l=2, rc=6.0625 Bohr: d-type Gaussian polarization
    #   Number of RI-basis functions 0

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # LCAO basis set for H:
    #   Name: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/H.dzp.basis.gz
    #   Number of radial functions: 3
    #   Number of spherical harmonics: 5
    #     l=0, rc=6.4219 Bohr: 1s-sz confined orbital
    #     l=0, rc=3.6094 Bohr: 1s-dz split-valence wave
    #     l=1, rc=6.4219 Bohr: p-type Gaussian polarization
    #   Number of RI-basis functions 0

Reference energy: -1519.191991  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: L-BFGS algorithm
       Line search: step size equals one
       Preconditioning: True
       Orbital-density self-interaction corrections: ks
       WARNING: do not use it for metals as occupation numbers are
                not found variationally
 

Density mixing:
  Method: difference
  Backend: no-mixing
  Linear mixing parameter: 0
  old densities: 0
  Damping of long wavelength oscillations: 0 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 1215.13 MiB
  Calculator: 103.52 MiB
    Density: 31.02 MiB
      Arrays: 16.72 MiB
      Localized functions: 14.31 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 12.77 MiB
      Arrays: 12.42 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.35 MiB
    Wavefunctions: 59.72 MiB
      Arrays psit_nG: 1.40 MiB
      Eigensolver: 0.25 MiB
      Projections: 0.00 MiB
      Projectors: 0.43 MiB
      PW-descriptor: 57.65 MiB

Total number of cores used: 48
Domain decomposition: 4 x 4 x 3

Number of atoms: 4
Number of atomic orbitals: 28
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from wave functions
              .----------------------------------------------------.  
             /|                                                    |  
            / |                                                    |  
           /  |                                                    |  
          /   |                                                    |  
         /    |                                                    |  
        /     |                                                    |  
       /      |                                                    |  
      /       |                                                    |  
     /        |                                                    |  
    /         |                                                    |  
   /          |                                                    |  
  /           |                                                    |  
 *            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                   N                                |  
 |            |                 H   H                              |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            .----------------------------------------------------.  
 |           /                                                    /   
 |          /                                                    /    
 |         /                                                    /     
 |        /                                                    /      
 |       /                                                    /       
 |      /                                                    /        
 |     /                                                    /         
 |    /                                                    /          
 |   /                                                    /           
 |  /                                                    /            
 | /                                                    /             
 |/                                                    /              
 *----------------------------------------------------*               

Positions:
   0 N     10.811924   10.468765   10.381028    ( 0.0000,  0.0000,  0.0000)
   1 H     10.811924   11.406294   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 H     11.623849   10.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 H     10.000000   10.000000   10.000000    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    no    21.623849    0.000000    0.000000   147     0.1471
  2. axis:    no     0.000000   21.406294    0.000000   144     0.1487
  3. axis:    no     0.000000    0.000000   20.381028   140     0.1456

  Lengths:  21.623849  21.406294  20.381028
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1471

     iter     time        total  log10-change:  magmom         iter
                         energy  eigst   dens             inner loop
iter:   1 22:59:09   -10.400745  +0.75  -4.50c   +0.0000          13
iter:   2 23:00:30   -11.135526  +0.34  -4.39c   +0.0000          13
iter:   3 23:01:32   -11.553966  -0.25  -2.76    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:   4 23:02:40   -11.270363  -0.45  -4.32c   -0.0000           7
iter:   5 23:03:42   -11.515128  -0.53  -3.59    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:   6 23:05:03   -11.642777  -1.00  -4.06c   -0.0000           6
iter:   7 23:05:47   -11.691617  -1.04  -3.90    -0.0000           7
iter:   8 23:06:30   -11.689804  -0.74  -4.28c   -0.0000           7
iter:   9 23:07:07   -11.712467  -1.54  -3.50    +0.0000           6
iter:  10 23:07:32   -11.717102  -1.68  -3.64    -0.0000           4
iter:  11 23:08:22   -11.734874  -1.65  -4.48c   +0.0000           8
iter:  12 23:09:00   -11.737524  -1.80  -3.42    +0.0000           6
iter:  13 23:09:37   -11.732314  -1.45  -3.04    +0.0000           6
iter:  14 23:10:14   -11.740374  -2.20  -4.02c   +0.0000           6
iter:  15 23:10:52   -11.742293  -2.50  -3.20    +0.0000           6
iter:  16 23:11:23   -11.743699c -2.71  -3.33    +0.0000           5
iter:  17 23:12:00   -11.742873c -1.97  -3.56    +0.0000           6
iter:  18 23:12:31   -11.744746c -2.82  -3.64    +0.0000           5
iter:  19 23:12:56   -11.745137c -3.06  -4.48c   +0.0000           4
iter:  20 23:13:33   -11.745825c -2.97  -3.96    +0.0000           6
iter:  21 23:13:58   -11.746215c -2.93  -3.80    +0.0000           4
iter:  22 23:14:22   -11.746449c -3.21  -3.88    +0.0000           4
iter:  23 23:14:41   -11.746541c -3.60  -3.62    +0.0000           3
iter:  24 23:15:12   -11.746611c -3.96  -3.96    -0.0000           5
iter:  25 23:15:56   -11.746652c -3.86  -3.48    -0.0000           7
iter:  26 23:16:21   -11.746669c -3.95  -4.31c   +0.0000           4
iter:  27 23:16:39   -11.746689c -4.69  -4.03c   +0.0000           3
iter:  28 23:17:04   -11.746695c -4.98  -4.07c   +0.0000           4
iter:  29 23:17:29   -11.746696c -4.97  -3.60    +0.0000           4
iter:  30 23:17:35   -11.746698c -5.29  -4.22c   +0.0000           1
iter:  31 23:18:00   -11.746699c -5.30  -3.59    +0.0000           4
iter:  32 23:18:07   -11.746700c -5.22  -3.98    +0.0000           1
iter:  33 23:18:13   -11.746701c -5.99  -4.70c   +0.0000           1
iter:  34 23:18:19   -11.746701c -6.26  -4.72c   +0.0000           1
iter:  35 23:18:25   -11.746701c -6.38  -4.60c   +0.0000           1
iter:  36 23:18:32   -11.746701c -5.66  -4.32c   +0.0000           1
iter:  37 23:18:38   -11.746701c -6.81  -5.42c   +0.0000           1
iter:  38 23:18:44   -11.746701c -7.07  -5.42c   +0.0000           1
iter:  39 23:18:57   -11.746701c -7.17  -5.16c   +0.0000           2
iter:  40 23:19:03   -11.746701c -7.48c -5.31c   +0.0000           1

Occupied states converged after 148 e/g evaluations
Unoccupied states are not converged.

Converged after 40 iterations.

Dipole moment: (-0.367096, -0.209006, 0.301040) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, 0.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.395837)
   1 H  ( 0.000000,  0.000000,  0.002037)
   2 H  ( 0.000000,  0.000000,  0.002138)
   3 H  ( 0.000000,  0.000000, -0.002953)

Energy contributions relative to reference atoms: (reference = -1519.191991)

Kinetic:        +15.857852
Potential:      -15.133923
External:        +0.000000
XC:             -12.470752
Entropy (-ST):   +0.000000
Local:           +0.000122
SIC:             +0.000000
--------------------------
Free energy:    -11.746701
Extrapolated:   -11.746701

Spin contamination: 0.954753 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -26.17266    1.00000    -27.19746    1.00000
    1    -16.28519    1.00000    -16.69540    1.00000
    2    -16.15617    1.00000    -16.37535    1.00000
    3    -10.30219    0.00000    -13.77707    1.00000
    4     -2.64247    0.00000     -1.58042    0.00000
    5     -1.56550    1.00000     -0.01264    0.00000
    6     -0.90225    0.00000      0.17114    0.00000
    7     -0.13362    0.00000      0.27503    0.00000
    8     -0.06111    0.00000      0.30510    0.00000
    9      0.14176    0.00000      0.32560    0.00000
   10      0.19923    0.00000      0.35383    0.00000
   11      0.29887    0.00000      0.42074    0.00000
   12      0.31643    0.00000      0.67363    0.00000
   13      0.35836    0.00000      1.09055    0.00000

Fermi level: inf

Writing to mixed.gpw (mode='all')

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     2.738     2.738   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 2.783     0.165   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.074     0.074   0.0% |
 Communicate:                                0.047     0.047   0.0% |
 Poisson:                                    0.004     0.004   0.0% |
 XC 3D grid:                                 2.493     2.493   0.2% |
PWDescriptor:                                0.609     0.609   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                1503.266     0.115   0.0% |
 Apply H:                                    0.546     0.544   0.0% |
  HMM T:                                     0.001     0.001   0.0% |
 Density:                                    2.790     0.000   0.0% |
  Atomic density matrices:                   0.001     0.001   0.0% |
  Mix:                                       2.352     2.352   0.2% |
  Multipole moments:                         0.003     0.003   0.0% |
  Pseudo density:                            0.434     0.434   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                1495.863     0.596   0.0% |
  Get Search Direction:                      1.607     1.607   0.1% |
  Inner loop:                             1493.411     1.965   0.1% |
   Energy and gradients:                   133.322     0.112   0.0% |
    Unitary gradients:                       0.408     0.408   0.0% |
    e/g grid calculations:                 132.802     1.120   0.1% |
     Apply H:                              131.682   131.400   8.7% |--|
      HMM T:                                 0.283     0.283   0.0% |
   Unitary matrix:                           0.080     0.080   0.0% |
   Update Kohn-Sham energy:               1358.043     0.518   0.0% |
    Density:                               668.324     0.007   0.0% |
     Atomic density matrices:                0.239     0.239   0.0% |
     Mix:                                  562.384   562.384  37.1% |--------------|
     Multipole moments:                      0.341     0.341   0.0% |
     Pseudo density:                       105.354   105.348   6.9% |--|
      Symmetrize density:                    0.005     0.005   0.0% |
    Hamiltonian:                           689.202    39.319   2.6% ||
     Atomic:                                 0.054     0.053   0.0% |
      XC Correction:                         0.001     0.001   0.0% |
     Calculate atomic Hamiltonians:         17.289    17.289   1.1% |
     Communicate:                           11.469    11.469   0.8% |
     New Kinetic Energy:                     0.177     0.177   0.0% |
     Poisson:                                1.151     1.151   0.1% |
     XC 3D grid:                           619.743   619.743  40.8% |---------------|
  Orthonormalize:                            0.249     0.010   0.0% |
   calc_s_matrix:                            0.031     0.031   0.0% |
   inverse-cholesky:                         0.016     0.016   0.0% |
   projections:                              0.146     0.146   0.0% |
   rotate_psi_s:                             0.046     0.046   0.0% |
 Hamiltonian:                                2.862     0.163   0.0% |
  Atomic:                                    0.000     0.000   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.073     0.073   0.0% |
  Communicate:                               0.048     0.048   0.0% |
  New Kinetic Energy:                        0.001     0.001   0.0% |
  Poisson:                                   0.005     0.005   0.0% |
  XC 3D grid:                                2.573     2.573   0.2% |
 Orthonormalize:                             0.007     0.000   0.0% |
  Orthonormalize:                            0.007     0.001   0.0% |
   calc_s_matrix:                            0.001     0.001   0.0% |
   inverse-cholesky:                         0.002     0.002   0.0% |
   projections:                              0.003     0.003   0.0% |
   rotate_psi_s:                             0.001     0.001   0.0% |
 Subspace diag:                              1.081     0.001   0.0% |
  calc_h_matrix:                             1.076     0.003   0.0% |
   Apply H:                                  1.073     1.070   0.1% |
    HMM T:                                   0.002     0.002   0.0% |
  diagonalize:                               0.003     0.003   0.0% |
  rotate_psi:                                0.002     0.002   0.0% |
 projections:                                0.003     0.003   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       8.158     8.158   0.5% |
-------------------------------------------------------------------
Total:                                              1517.554 100.0%

Memory usage: 1.62 GiB
Date: Sat Oct 21 23:19:10 2023
