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mirror of https://github.com/pfloos/quack synced 2024-12-23 21:04:00 +01:00
quack/src/QuAcK
2020-04-16 17:02:01 +02:00
..
ACFDT_correlation_energy.f90 clean up 2020-01-25 15:49:09 +01:00
ACFDT.f90 clean up ACFDT 2020-03-13 10:25:20 +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 check BSE 2020-03-13 09:49:08 +01:00
Bethe_Salpeter_B_matrix.f90 check BSE 2020-03-13 09:49:08 +01:00
Bethe_Salpeter.f90 lr from Toto 2020-04-14 15:59:34 +02:00
CCD_correlation_energy.f90 core in CC 2020-03-26 16:57:46 +01:00
CCD.f90 core in CC 2020-03-26 16:57:46 +01:00
CCSD_correlation_energy.f90 core in CC 2020-03-26 16:57:46 +01:00
CCSD_Ec_nc.f90 non-canonical CC 2019-09-11 20:56:36 +02:00
CCSD.f90 core in CC 2020-03-26 16:57:46 +01:00
CCSDT.f90 core in CC 2020-03-26 16:57:46 +01:00
chem_to_phys_ERI.f90 cleanup 2019-03-19 10:13:33 +01:00
CIS.f90 clean up 2020-01-15 22:29:43 +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
drCCD.f90 core in CC 2020-03-26 16:57:46 +01:00
drift.f90 cleanup 2019-03-19 10:13:33 +01:00
dSigmaC.f90 QP solutions 2020-02-12 12:25:24 +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
evGF2.f90 numgrid 2020-03-21 16:31:39 +01:00
evGF3.f90 GF clean up 2020-03-19 10:21:18 +01:00
evGT.f90 evGT 2020-04-13 14:19:14 +02:00
evGW.f90 evGT 2020-04-13 14:19:14 +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_Tmatrix.f90 b4 removing soG0T0 2020-04-13 11:33:48 +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 core in CC 2020-03-26 16:57:46 +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 core in CC 2020-03-26 16:57:46 +01:00
form_delta_OOVV.f90 core in CC 2020-03-26 16:57:46 +01:00
form_delta_OV.f90 core in CC 2020-03-26 16:57:46 +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 core in CC 2020-03-26 16:57:46 +01:00
form_h.f90 core in CC 2020-03-26 16:57:46 +01:00
form_ladder_r.f90 core in CC 2020-03-26 16:57:46 +01:00
form_r1_nc.f90 non-canonical CC 2019-09-11 20:56:36 +02:00
form_r1.f90 core in CC 2020-03-26 16:57:46 +01:00
form_r2_nc.f90 non-canonical CCSD 2019-09-11 14:47:18 +02:00
form_r2.f90 core in CC 2020-03-26 16:57:46 +01:00
form_ring_r.f90 core in CC 2020-03-26 16:57:46 +01:00
form_T.f90 core in CC 2020-03-26 16:57:46 +01:00
form_tau_nc.f90 non-canonical CCSD 2019-09-11 14:47:18 +02:00
form_tau.f90 core in CC 2020-03-26 16:57:46 +01:00
form_taus_nc.f90 non-canonical CCSD 2019-09-11 14:47:18 +02:00
form_u.f90 core in CC 2020-03-26 16:57:46 +01:00
form_ub.f90 core in CC 2020-03-26 16:57:46 +01:00
form_ubb.f90 core in CC 2020-03-26 16:57:46 +01:00
form_v.f90 core in CC 2020-03-26 16:57:46 +01:00
form_X.f90 core in CC 2020-03-26 16:57:46 +01:00
G0F2.f90 numgrid 2020-03-21 16:31:39 +01:00
G0F3.f90 GF clean up 2020-03-19 10:21:18 +01:00
G0T0.f90 RS in GW 2020-04-16 17:02:01 +02:00
G0W0.f90 RS in GW 2020-04-16 17:02:01 +02:00
generate_shell.f90 cleanup 2019-03-19 10:13:33 +01:00
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 examples 2020-01-17 17:35:40 +01:00
initialize_random_generator.f90 cleanup 2019-03-19 10:13:33 +01:00
lCCD.f90 core in CC 2020-03-26 16:57:46 +01:00
linear_response_A_matrix.f90 GIC functional 2020-04-06 19:40:42 +02:00
linear_response_B_matrix.f90 GIC functional 2020-04-06 19:40:42 +02:00
linear_response_B_pp.f90 b4 removing soG0T0 2020-04-13 11:33:48 +02:00
linear_response_C_pp.f90 RS in GW 2020-04-16 17:02:01 +02:00
linear_response_D_pp.f90 RS in GW 2020-04-16 17:02:01 +02:00
linear_response_ph.f90 T-matrix self-energy 2019-10-06 22:35:36 +02:00
linear_response_pp.f90 RS in GW 2020-04-16 17:02:01 +02:00
linear_response.f90 check BSE 2020-03-13 09:49:08 +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 examples 2020-01-17 17:35:40 +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 clean up 2020-01-15 22:29:43 +01:00
MP2F12.f90 bug 2019-10-28 16:34:09 +01:00
MP3_correlation_energy.f90 core in CC 2020-03-26 16:57:46 +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 sort ppRPA 2020-03-25 21:10:21 +01:00
overlap.f90 cleanup 2019-03-19 10:13:33 +01:00
pCCD.f90 pCCD and ppRPA 2020-03-24 12:28:56 +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 RS in GW 2020-04-16 17:02:01 +02:00
print_evGF2.f90 numgrid 2020-03-21 16:31:39 +01:00
print_evGF3.f90 numgrid 2020-03-21 16:31:39 +01:00
print_evGT.f90 evGT 2020-04-13 14:19:14 +02:00
print_evGW.f90 evGT 2020-04-13 14:19:14 +02:00
print_excitation.f90 b4 removing soG0T0 2020-04-13 11:33:48 +02:00
print_G0F2.f90 numgrid 2020-03-21 16:31:39 +01:00
print_G0F3.f90 GF clean up 2020-03-19 10:21:18 +01:00
print_G0T0.f90 evGT 2020-04-13 14:19:14 +02:00
print_G0W0.f90 clean up 2020-01-15 22:29:43 +01:00
print_qsGW.f90 clean up 2020-01-15 22:29:43 +01:00
print_RHF.f90 clean up 2020-01-15 22:29:43 +01:00
print_UHF.f90 UHF is working 2019-03-19 11:21:34 +01:00
QP_graph.f90 graphical GW 2020-03-12 15:04:16 +01:00
QP_roots.f90 experimenting with QP_roots 2020-02-12 21:44:35 +01:00
qsGW_PT.f90 cleanup 2019-03-19 10:13:33 +01:00
qsGW.f90 BSE clean up 2020-03-11 16:41:20 +01:00
QuAcK.f90 RS in GW 2020-04-16 17:02:01 +02:00
quadrature_grid.f90 workin on numgrid 2020-03-25 09:48:58 +01:00
rCCD.f90 core in CC 2020-03-26 16:57:46 +01:00
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 core in CC 2020-03-26 16:57:46 +01:00
read_MOs.f90 cleanup 2019-03-19 10:13:33 +01:00
read_options.f90 GF clean up 2020-03-19 10:33:56 +01:00
renormalization_factor_Tmatrix.f90 b4 removing soG0T0 2020-04-13 11:33:48 +02:00
renormalization_factor.f90 COHSEX done and debugged 2019-10-24 08:07:31 +02:00
RHF.f90 examples 2020-01-17 17:35:40 +01:00
rij.f90 cleanup 2019-03-19 10:13:33 +01:00
RPA.f90 core in CC 2020-03-26 16:57:46 +01:00
RPAx.f90 core in CC 2020-03-26 16:57:46 +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.f90 update stretched H2 2020-04-09 14:31:50 +02:00
self_energy_Tmatrix.f90 revive eDFT code 2020-03-14 23:00:44 +01:00
SigmaC.f90 QP solutions 2020-02-12 12:25:24 +01:00
sort_ppRPA.f90 cleaning ppRPA 2020-04-15 08:53:02 +02:00
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
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