| .. |
|
obj
|
create utils
|
2019-03-20 13:38:42 +01:00 |
|
ADC.f90
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
|
ADC2.f90
|
BSE Ec
|
2019-05-04 17:13:50 +02:00 |
|
antisymmetrize_ERI.f90
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
|
AO_values_grid.f90
|
basis correction
|
2019-07-09 16:17:10 +02:00 |
|
AO_values.f90
|
create utils
|
2019-03-20 13:38:42 +01:00 |
|
AOtoMO_integral_transform.f90
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
|
AOtoMO_oooa.f90
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
|
AOtoMO_oooo.f90
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
|
AOtoMO_oooooo.f90
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
|
AOtoMO_oovv.f90
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
|
AOtoMO_transform.f90
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
|
basis_correction.f90
|
ECMD
|
2019-07-15 12:07:54 +02:00 |
|
Bethe_Salpeter_A_matrix.f90
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
|
Bethe_Salpeter_B_matrix.f90
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
|
CCD.f90
|
fix CC
|
2019-04-19 10:31:14 +02:00 |
|
CCSD_Ec_nc.f90
|
non-canonical CC
|
2019-09-11 20:56:36 +02:00 |
|
CCSD.f90
|
BSE Ec
|
2019-05-04 17:13:50 +02:00 |
|
CCSDT.f90
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
|
chem_to_phys_ERI.f90
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
|
CIS.f90
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
|
Coulomb_matrix_AO_basis.f90
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
|
Coulomb_matrix_MO_basis.f90
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
|
dcgw.f90
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
|
density_matrix.f90
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
|
density.f90
|
GW correction
|
2019-07-09 23:09:32 +02:00 |
|
dft_grid.f
|
basis correction
|
2019-07-09 16:17:10 +02:00 |
|
drift.f90
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
|
ec_srlda.f90
|
ECMD
|
2019-07-15 12:07:54 +02:00 |
|
ecmd_lda.f90
|
ECMD
|
2019-07-15 12:07:54 +02:00 |
|
evGW.f90
|
eta parameter
|
2019-09-22 21:15:53 +02:00 |
|
exchange_matrix_AO_basis.f90
|
UHF is working
|
2019-03-19 11:21:34 +01:00 |
|
exchange_matrix_MO_basis.f90
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
|
excitation_density_RI.f90
|
fix DIIS in GW
|
2019-04-01 15:53:39 +02:00 |
|
excitation_density_SOSEX_RI.f90
|
basis correction
|
2019-07-09 16:17:10 +02:00 |
|
excitation_density_SOSEX.f90
|
cleanup excitation_energy
|
2019-04-02 09:59:30 +02:00 |
|
excitation_density.f90
|
Sph
|
2019-04-02 22:58:24 +02:00 |
|
f_grid.f90
|
GW correction
|
2019-07-09 23:09:32 +02:00 |
|
fc_srlda.f90
|
ECMD
|
2019-07-15 12:07:54 +02:00 |
|
form_abh.f90
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
|
form_cF_nc.f90
|
non-canonical CCSD
|
2019-09-11 14:47:18 +02:00 |
|
form_cW_nc.f90
|
non-canonical CC
|
2019-09-11 20:56:36 +02:00 |
|
form_delta_OOOVVV.f90
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
|
form_delta_OOVV.f90
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
|
form_delta_OV.f90
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
|
form_EOM_one_body.f90
|
create utils
|
2019-03-20 13:38:42 +01:00 |
|
form_EOM_two_body.f90
|
create utils
|
2019-03-20 13:38:42 +01:00 |
|
form_g.f90
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
|
form_h.f90
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
|
form_r1_nc.f90
|
non-canonical CC
|
2019-09-11 20:56:36 +02:00 |
|
form_r1.f90
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
|
form_r2_nc.f90
|
non-canonical CCSD
|
2019-09-11 14:47:18 +02:00 |
|
form_r2.f90
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
|
form_T.f90
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
|
form_tau_nc.f90
|
non-canonical CCSD
|
2019-09-11 14:47:18 +02:00 |
|
form_tau.f90
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
|
form_taus_nc.f90
|
non-canonical CCSD
|
2019-09-11 14:47:18 +02:00 |
|
form_u.f90
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
|
form_ub.f90
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
|
form_ubb.f90
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
|
form_v.f90
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
|
form_X.f90
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
|
G0W0.f90
|
eta parameter
|
2019-09-22 21:15:53 +02:00 |
|
generate_shell.f90
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
|
GF2_diag.f90
|
fix bug in GF2
|
2019-04-29 09:52:21 +02:00 |
|
GF2.f90
|
sph ready
|
2019-04-24 15:33:04 +02:00 |
|
GF3_diag.f90
|
fix bug in GF3
|
2019-04-29 09:54:36 +02:00 |
|
Green_function.f90
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
|
Hartree_matrix_AO_basis.f90
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
|
Hartree_matrix_MO_basis.f90
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
|
initialize_random_generator.f90
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
|
linear_response_A_matrix.f90
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
|
linear_response_B_matrix.f90
|
BSE Ec
|
2019-05-04 17:13:50 +02:00 |
|
linear_response.f90
|
TDHF Ec
|
2019-05-23 09:53:23 +02:00 |
|
LSD_SR.f
|
ECMD
|
2019-07-15 12:07:54 +02:00 |
|
Makefile
|
sph ready
|
2019-05-07 22:55:36 +02:00 |
|
MCMP2.f90
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
|
MinMCMP2.f90
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
|
MO_values_grid.f90
|
GW correction
|
2019-07-09 23:09:32 +02:00 |
|
MOM_overlap.f90
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
|
MOM.f90
|
correcting bug in MOM
|
2019-05-08 09:06:14 +02:00 |
|
MOtoAO_transform.f90
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
|
MP2.f90
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
|
MP2F12.f90
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
|
MP3.f90
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
|
mu_grid.f90
|
GW correction
|
2019-07-09 17:25:21 +02:00 |
|
natural_orbital.f90
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
|
NDrift.f90
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
|
Newton.f90
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
|
norm_trial.f90
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
|
optimize_timestep.f90
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
|
orthogonalization_matrix.f90
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
|
overlap.f90
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
|
phys_to_chem_ERI.f90
|
EOM-CC under way
|
2019-03-19 23:02:22 +01:00 |
|
plot_GW.f90
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
|
print_evGW.f90
|
sph ready
|
2019-05-07 22:55:36 +02:00 |
|
print_excitation.f90
|
sph ready
|
2019-05-07 22:55:36 +02:00 |
|
print_G0W0.f90
|
sph ready
|
2019-05-07 22:55:36 +02:00 |
|
print_GF2.f90
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
|
print_GF3.f90
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
|
print_qsGW.f90
|
sph ready
|
2019-05-07 22:55:36 +02:00 |
|
print_RHF.f90
|
eta parameter
|
2019-09-22 21:15:53 +02:00 |
|
print_UHF.f90
|
UHF is working
|
2019-03-19 11:21:34 +01:00 |
|
qsGW_PT.f90
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
|
qsGW.f90
|
eta parameter
|
2019-09-22 21:15:53 +02:00 |
|
QuAcK.f90
|
eta parameter
|
2019-09-22 21:15:53 +02:00 |
|
quadrature_grid.f90
|
basis correction
|
2019-07-09 16:17:10 +02:00 |
|
read_F12_integrals.f90
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
|
read_grid.f90
|
basis correction
|
2019-07-09 16:17:10 +02:00 |
|
read_methods.f90
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
|
read_MOs.f90
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
|
read_options.f90
|
eta parameter
|
2019-09-22 21:15:53 +02:00 |
|
renormalization_factor.f90
|
eta parameter
|
2019-09-22 21:15:53 +02:00 |
|
RHF.f90
|
eta parameter
|
2019-09-22 21:15:53 +02:00 |
|
rij.f90
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
|
self_energy_correlation_diag.f90
|
eta parameter
|
2019-09-22 21:15:53 +02:00 |
|
self_energy_correlation.f90
|
eta parameter
|
2019-09-22 21:15:53 +02:00 |
|
self_energy_exchange.f90
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
|
spatial_to_spin_ERI.f90
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
|
spatial_to_spin_MO_energy.f90
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
|
TDHF.f90
|
TDHF Ec
|
2019-05-23 09:53:23 +02:00 |
|
transition_probability.f90
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
|
UHF.f90
|
UHF is working
|
2019-03-19 11:21:34 +01:00 |
