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mirror of https://github.com/pfloos/quack synced 2024-12-23 21:04:00 +01:00
quack/src/QuAcK
2020-01-13 23:08:03 +01:00
..
obj create utils 2019-03-20 13:38:42 +01:00
ADC2.f90 BSE Ec 2019-05-04 17:13:50 +02:00
ADC.f90 cleanup 2019-03-19 10:13:33 +01:00
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 Ec AC 2020-01-08 10:17:19 +01:00
Bethe_Salpeter_B_matrix.f90 Ec AC 2020-01-08 10:17:19 +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 Ec AC 2020-01-08 10:17:19 +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_AC.f90 RPA and ACRPA 2020-01-13 23:08:03 +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 Ec AC 2020-01-08 10:17:19 +01:00
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_Tmatrix.f90 bug 2019-10-28 16:34:09 +01:00
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_ladder_r.f90 ppRPA done 2019-10-15 23:13:00 +02:00
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_ring_r.f90 ppRPA done 2019-10-15 23:13:00 +02:00
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
G0T0.f90 bug 2019-10-28 16:34:09 +01:00
G0W0.f90 RPA and ACRPA 2020-01-13 23:08:03 +01:00
generate_shell.f90 cleanup 2019-03-19 10:13:33 +01:00
GF2_diag.f90 G0T0 bug and clean up 2019-10-18 23:16:37 +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
huckel_guess.f90 huckel guess and ppRPA 2019-10-05 22:06:25 +02:00
initialize_random_generator.f90 cleanup 2019-03-19 10:13:33 +01:00
ladder_CCD.f90 ppRPA done 2019-10-15 23:13:00 +02:00
linear_response_A_matrix.f90 Ec AC 2020-01-08 10:17:19 +01:00
linear_response_B_matrix.f90 Ec AC 2020-01-08 10:17:19 +01:00
linear_response_B_pp.f90 spinorb Tmatrix 2019-10-23 08:22:36 +02:00
linear_response_C_pp.f90 spinorb Tmatrix 2019-10-23 08:22:36 +02:00
linear_response_D_pp.f90 spinorb Tmatrix 2019-10-23 08:22:36 +02:00
linear_response_ph.f90 T-matrix self-energy 2019-10-06 22:35:36 +02:00
linear_response_pp.f90 remove ERI copy in qsGW 2019-10-30 10:31:05 +01:00
linear_response.f90 Ec AC 2020-01-08 10:17:19 +01:00
LSD_SR.f ECMD 2019-07-15 12:07:54 +02:00
Makefile remove ERI copy in qsGW 2019-10-30 10:31:05 +01:00
MCMP2.f90 cleanup 2019-03-19 10:13:33 +01:00
MinMCMP2.f90 cleanup 2019-03-19 10:13:33 +01:00
mo_guess.f90 Ec AC 2020-01-08 10:17:19 +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 bug 2019-10-28 16:34:09 +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
ppRPA.f90 ppRPA done 2019-10-15 23:13:00 +02:00
print_evGW.f90 sph ready 2019-05-07 22:55:36 +02:00
print_excitation.f90 Ec AC 2020-01-08 10:17:19 +01:00
print_G0T0.f90 bug 2019-10-28 16:34:09 +01:00
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 done 2019-09-26 22:46:32 +02:00
print_RHF.f90 fix bug in printing qsGW energy after BSE 2019-09-23 13:31:01 +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 Ec AC 2020-01-08 10:17:19 +01:00
QuAcK.f90 RPA and ACRPA 2020-01-13 23:08:03 +01:00
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 RPA and ACRPA 2020-01-13 23:08:03 +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_Tmatrix_so.f90 spinorb Tmatrix 2019-10-23 08:22:36 +02:00
renormalization_factor_Tmatrix.f90 T-matrix in spinorbitals 2019-10-22 23:03:01 +02:00
renormalization_factor.f90 COHSEX done and debugged 2019-10-24 08:07:31 +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
ring_CCD.f90 ppRPA done 2019-10-15 23:13:00 +02:00
RPA.f90 RPA and ACRPA 2020-01-13 23:08:03 +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
self_energy_Tmatrix_diag_so.f90 spinorb Tmatrix 2019-10-23 08:22:36 +02:00
self_energy_Tmatrix_diag.f90 singlet and triplet G0T0 2019-10-20 08:18:58 +02:00
self_energy_Tmatrix.f90 T-matrix self-energy 2019-10-06 22:35:36 +02:00
soG0T0.f90 remove ERI copy in qsGW 2019-10-30 10:31:05 +01:00
sort_ppRPA.f90 remove ERI copy in qsGW 2019-10-30 10:31:05 +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 RPA and ACRPA 2020-01-13 23:08:03 +01:00
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