globulion/eopdev-v1.0.0.zip
globulion-eopdev-2a7a650
.gitignore
153 Bytes
CMakeLists.txt
7.8 kB
Doxygen.config
12.4 kB
LICENSE.md
26.6 kB
README.md
2.4 kB
__init__.py
1.4 kB
cmake
CTestTestfile.cmake.in
14.1 kB
compile
112 Bytes
create-doc
238 Bytes
doc
doc.rst
2.3 kB
doxygen
latex
refman.pdf
1.7 MB
examples
prog
example_cphf.cc
657 Bytes
example_davidson_liu.cc
1.6 kB
example_gefp.cc
31 Bytes
example_integrals_iter.cc
1.3 kB
example_scf_perturb.cc
1.3 kB
example_timing.cc
236 Bytes
psithon
0.basic
dmatpol.inp
1.8 kB
oep.inp
1.2 kB
solver.inp
2.1 kB
1.scan-camm
example_python.inp
2.9 kB
scan-1.inp
2.0 kB
scan-2.inp
2.2 kB
util.py
6.4 kB
2.efp2-test
ct-test-efp2.inp
2.0 kB
efp2.py
9.6 kB
run.sh
51 Bytes
3.gdf-basis-opt
oepfit.gbs
1.1 kB
opt.inp
2.8 kB
4.rvs
dds.py
1.1 kB
dzp-d.gbs
3.3 kB
dzp.gbs
12.2 kB
eint.py
858 Bytes
results.dat
1.5 kB
run_all.sh
310 Bytes
test.py
891 Bytes
water-dimer-steven-fink_roo_2.8085.psi
355 Bytes
water-dimer-steven-fink_roo_2.8085.xyz
260 Bytes
water-dimer-steven-fink_roo_2.8085.zmat
208 Bytes
water-dimer-steven-fink_roo_3.0085.psi
355 Bytes
water-dimer-steven-fink_roo_3.0085.xyz
261 Bytes
water-dimer-steven-fink_roo_3.0085.zmat
208 Bytes
water-dimer-steven-fink_roo_3.3085.psi
355 Bytes
water-dimer-steven-fink_roo_3.3085.xyz
260 Bytes
water-dimer-steven-fink_roo_3.3085.zmat
208 Bytes
images
oepdev-doxygen-logo-sample.png
4.3 kB
oepdev-doxygen-logo-sample.xcf
11.5 kB
toc.png
25.7 kB
gefp
.gitignore
22 Bytes
LICENSE.md
26.6 kB
README.md
1.3 kB
doc
examples
2.dfi
references
DFI.pdf
392.8 kB
tests
DFI_J.log
2.2 MB
DFI_J.py
4.8 kB
DFI_JK.log
2.5 MB
DFI_JK.py
4.0 kB
dfi_j.pdf
15.3 kB
dfi_j_new.pdf
15.3 kB
dfi_jk.pdf
15.2 kB
dfi_jk_new.pdf
15.2 kB
run_tests.sh
119 Bytes
timer.dat
4.7 kB
3.tdfi-ti
c2h4-opt.xyz
485 Bytes
c2h4-opt.zmat
377 Bytes
cis.py
5.2 kB
energies.dat
15.5 kB
oep.py
3.3 kB
tdfi.dat
958 Bytes
test.py
2.7 kB
jctc-2011
mandado.inp
6.5 kB
gefp
__init__.py
342 Bytes
basis
__init__.py
286 Bytes
_util.py
330 Bytes
edf.py
6.8 kB
optimize.py
22.4 kB
parameters.py
4.4 kB
quambo.py
18.2 kB
template
__init__.py
16 Bytes
extended.py
6.3 kB
standard.py
5.2 kB
core
__init__.py
249 Bytes
driver.py
9.5 kB
utilities.py
43.5 kB
density
__init__.py
357 Bytes
ci.py
4.4 kB
dfi.py
18.7 kB
opdm.py
22.1 kB
parameters.py
5.3 kB
partitioning.py
37.8 kB
population.py
5.7 kB
rvs.py
17.1 kB
energy
__init__.py
164 Bytes
efp2.py
3.3 kB
math
__init__.py
253 Bytes
composite.py
8.6 kB
matrix.py
21.9 kB
orthonorm.py
1.5 kB
setup.py
2.5 kB
include
doxygen
oepdev_manual.h
51.6 kB
oepdev_modules.h
13.0 kB
oepdev_namespaces.h
278 Bytes
oepdev_files.h
998 Bytes
oepdev_options.h
12.7 kB
main.cc
9.9 kB
manual.pdf
1.7 MB
misc
latex
adjcalc.sty
5.4 kB
adjustbox.sty
34.4 kB
algorithm.sty
2.9 kB
algorithmicx
README
256 Bytes
algc.sty
1.3 kB
algcompatible.sty
3.0 kB
algmatlab.sty
2.2 kB
algorithmicx.pdf
196.1 kB
algorithmicx.sty
26.8 kB
algorithmicx.tex
47.0 kB
algpascal.sty
1.3 kB
algpseudocode.sty
3.5 kB
collectbox.sty
9.1 kB
doxygen.sty
11.2 kB
eu.pdf
110.6 kB
footer.tex
225 Bytes
header.tex
5.1 kB
references.bib
63.2 kB
tabu.sty
115.0 kB
tc-pgf.def
1.5 kB
toc.eps
64.8 kB
trimclip.sty
10.8 kB
patch
psi4-1.2.1-psiapi_extend-for-oepdev.patch
63.1 kB
run_patch-psi4-1.2.1_git.406f4de
236 Bytes
python
A24_hcn_bb.py
29.8 kB
multipole-components_psi4.py
398 Bytes
multipole-components_psi4.txt
525 Bytes
timer.py
988 Bytes
tabu
tabu.dtx
350.3 kB
tabu.ins
6.1 kB
tabu.pdf
2.5 MB
oepdev
export
export_cphf.cc
1.1 kB
export_dmtp.cc
9.3 kB
export_gefp.cc
7.3 kB
export_oep.cc
1.8 kB
export_solver.cc
4.4 kB
export_util.cc
6.5 kB
lib3d
dmtp.h
24.1 kB
dmtp_base.cc
160.0 kB
dmtp_camm.cc
6.5 kB
esp.cc
3.9 kB
esp.h
4.7 kB
space3d.cc
18.7 kB
space3d.h
23.9 kB
libgefp
fragmented_system.cc
2.1 kB
gefp.cc
26.3 kB
gefp.h
73.7 kB
gefp_efp2.cc
5.5 kB
gefp_frag.cc
62.3 kB
gefp_oep_efp2.cc
4.2 kB
gefp_polar_abinitio.cc
21.0 kB
gefp_polar_base.cc
44.6 kB
gefp_polar_ffabinitio.cc
8.5 kB
gefp_polar_nonuniform_base.cc
4.2 kB
gefp_polar_nonuniform_field_1.cc
1.7 kB
gefp_polar_nonuniform_field_1_grad_1.cc
6.9 kB
gefp_polar_nonuniform_field_2.cc
5.0 kB
gefp_polar_nonuniform_field_2_grad_1.cc
13.1 kB
gefp_polar_uniform_base.cc
2.6 kB
gefp_polar_uniform_field_1.cc
1.5 kB
gefp_polar_uniform_field_2.cc
4.3 kB
libints
eri.cc
32.6 kB
eri.h
10.9 kB
recurr.cc
9.6 kB
recurr.h
6.3 kB
liboep
oep.h
15.8 kB
oep_base.cc
11.1 kB
oep_coupling_eet.cc
12.2 kB
oep_energy_coul.cc
4.5 kB
oep_energy_ct.cc
8.0 kB
oep_energy_pauli.cc
12.5 kB
oep_gdf.cc
8.3 kB
oep_gdf.h
11.6 kB
libpsi
integral.cc
4.0 kB
integral.h
4.2 kB
multipole_potential.cc
7.6 kB
multipole_potential.h
2.0 kB
osrecur.cc
54.7 kB
osrecur.h
3.1 kB
potential.cc
2.5 kB
potential.h
3.6 kB
libsolver
solver.h
61.0 kB
solver_base.cc
1.2 kB
solver_coupling_eet.cc
60.1 kB
solver_energy_coul.cc
21.6 kB
solver_energy_ct.cc
77.1 kB
solver_energy_pauli.cc
63.8 kB
ti_data.cc
6.4 kB
ti_data.h
11.7 kB
libtest
basic.cc
5.5 kB
basis_rotation.cc
4.4 kB
camm.cc
6.3 kB
cis_rhf_dl.cc
3.0 kB
cis_rhf_explicit.cc
3.6 kB
cis_uhf_dl.cc
3.2 kB
cis_uhf_explicit.cc
3.6 kB
cphf.cc
1.1 kB
ct_energy_benchmark_ol.cc
1.0 kB
ct_energy_oep_based_ol.cc
982 Bytes
dmatpol.cc
5.4 kB
dmatpolX.cc
3.2 kB
dmtp_energy.cc
2.3 kB
dmtp_pot_field.cc
2.3 kB
dmtp_superimposition.cc
4.6 kB
efp2_energy.cc
7.1 kB
eri_1_1.cc
2.8 kB
eri_2_2.cc
2.5 kB
eri_3_1.cc
2.8 kB
esp_solver.cc
1.4 kB
kabsch_superimposition.cc
2.7 kB
oep_efp2_energy.cc
7.5 kB
points_collection3d.cc
6.4 MB
quambo.cc
1.5 kB
rep_energy_benchmark_dds.cc
902 Bytes
rep_energy_benchmark_efp2.cc
938 Bytes
rep_energy_benchmark_hs.cc
909 Bytes
rep_energy_benchmark_murrell_etal.cc
920 Bytes
rep_energy_benchmark_ol.cc
942 Bytes
rep_energy_oep_based_murrell_etal.cc
1.4 kB
scf_perturb.cc
1.9 kB
test.cc
3.9 kB
test.h
4.5 kB
test_custom.cc
10.8 kB
unitary_optimizer.cc
3.1 kB
unitary_optimizer_2.cc
2.3 kB
unitary_optimizer_4_2.cc
12.5 kB
libutil
basis_rotation.cc
10.0 kB
basis_rotation.h
5.4 kB
cis.h
22.4 kB
cis_base.cc
28.5 kB
cis_rhf.cc
889 Bytes
cis_rhf_direct.cc
3.5 kB
cis_rhf_dl.cc
7.5 kB
cis_rhf_explicit.cc
4.1 kB
cis_uhf.cc
1.3 kB
cis_uhf_dl.cc
12.3 kB
cis_uhf_explicit.cc
7.4 kB
cphf.cc
10.8 kB
cphf.h
7.5 kB
davidson_liu.cc
8.9 kB
davidson_liu.h
7.8 kB
diis.cc
2.3 kB
diis.h
2.4 kB
gram_schmidt.cc
1.6 kB
gram_schmidt.h
2.6 kB
integrals_iter.cc
12.6 kB
integrals_iter.h
13.4 kB
kabsch_superimposer.cc
3.4 kB
kabsch_superimposer.h
3.5 kB
quambo.cc
23.8 kB
quambo.h
5.8 kB
scf_perturb.cc
4.5 kB
scf_perturb.h
4.3 kB
unitary_optimizer.cc
60.8 kB
unitary_optimizer.h
31.3 kB
util.cc
29.2 kB
util.h
11.4 kB
wavefunction_union.cc
40.4 kB
wavefunction_union.h
15.5 kB
pymodule.py
10.8 kB
tests
oepdev
basic.inp
1.5 kB
basis_rotation.inp
1.1 kB
camm.inp
1.5 kB
cis-rhf.inp
1.9 kB
cis-rhf_direct.inp
2.0 kB
cis-rhf_dl.inp
2.3 kB
cis-rhf_dl_fc.inp
2.3 kB
cis-uhf.inp
1.9 kB
cis-uhf_dl.inp
2.3 kB
cis-uhf_dl_fc.inp
2.3 kB
cphf.inp
1.2 kB
ct_energy_benchmark_ol.inp
2.3 kB
ct_energy_benchmark_ol_quambo.inp
2.3 kB
ct_energy_oep_based_ol.inp
2.5 kB
ct_energy_oep_based_ol_quambo.inp
2.5 kB
dmatpol.inp
1.6 kB
dmatpol_X.inp
2.6 kB
dmtp_energy.inp
1.6 kB
dmtp_pot_field.inp
1.5 kB
dmtp_superimposition.inp
1.6 kB
efp2_energy.inp
1.6 kB
efp2_energy_quambo.inp
1.6 kB
eri_1_1.inp
805 Bytes
eri_2_2.inp
798 Bytes
eri_3_1.inp
805 Bytes
esp_solver.inp
1.2 kB
kabsch_superimposition.inp
1.3 kB
oep_efp2_energy.inp
1.6 kB
oep_efp2_energy_quambo.inp
1.6 kB
points_collection3d.inp
1.5 kB
quambo_acbs.inp
1.9 kB
quambo_mcbs.inp
1.9 kB
ref
UnitaryOptimize_4_2
derivative.py
1.5 kB
expression.py
1.5 kB
final.py
13.5 kB
test.py
672 Bytes
update.py
3.6 kB
basis_rotation
rot_10f.py
12.4 kB
rot_6d.py
3.8 kB
cis
g16.cis-rhf.inp
318 Bytes
g16.cis-rhf.log
173.7 kB
g16.cis-rhf_fc.inp
315 Bytes
g16.cis-rhf_fc.log
145.1 kB
g16.cis-uhf.inp
318 Bytes
g16.cis-uhf.log
199.5 kB
g16.cis-uhf_fc.inp
315 Bytes
g16.cis-uhf_fc.log
166.6 kB
dmtp_energy
reference.py
421 Bytes
w1.inp
232 Bytes
w1.par
3.2 kB
w2.inp
232 Bytes
w2.par
3.2 kB
w2.xyz
321 Bytes
dmtp_sup_pot_field
dma.py
83.5 kB
potential_and_field.py
1.9 kB
rotate.py
3.1 kB
units.py
6.4 kB
utilities2.py
2.7 kB
w1.inp
232 Bytes
w1.par
3.2 kB
w2.inp
232 Bytes
w2.par
3.2 kB
w2.xyz
321 Bytes
efp2_oep_efp2
6-311ppg2df
note.txt
108 Bytes
water-dimer._eint_.inp
159.7 kB
water-dimer._eint_.log
23.9 kB
water-dimer.psi
511 Bytes
water._1_.inp
588 Bytes
water.psi
254 Bytes
6-31ppgss
note.txt
144 Bytes
water-dimer._eint_._noquambo_.inp
136.1 kB
water-dimer._eint_._noquambo_.log
24.2 kB
water-dimer._eint_._quambo_.inp
111.7 kB
water-dimer._eint_._quambo_.log
24.2 kB
water._1_._noquambo_.inp
661 Bytes
water._1_._noquambo_.log
98.0 kB
water._1_._quambo_.inp
660 Bytes
water._1_._quambo_.log
99.8 kB
kabsch_superimposition
reference.log
372 Bytes
reference.psi
593 Bytes
reference.py
428 Bytes
ref_basic.py
1.1 kB
ref_dpol_menh2.dat
1.1 kB
ref_rlmo_menh2.dat
746 Bytes
scf_perturb
charges.inp
1.4 kB
field.inp
1.4 kB
rep_energy_benchmark_dds.inp
1.0 kB
rep_energy_benchmark_efp2.inp
1.3 kB
rep_energy_benchmark_hs.inp
1.0 kB
rep_energy_benchmark_murrell_etal.inp
1.1 kB
rep_energy_benchmark_ol.inp
1.2 kB
rep_energy_oep_based_murrell_etal.inp
1.2 kB
scf_perturb.inp
1.5 kB
unitaryOptimizer.inp
1.5 kB
unitaryOptimizer_4_2.inp
1.5 kB