.. |
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
|
moar clean up
|
2020-03-13 09:18:18 +01:00 |
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
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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
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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 |
evGW.f90
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revive eDFT code
|
2020-03-14 23:00:44 +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
|
fix bug in print energy eDFT
|
2020-03-27 20:46:13 +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
|
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
|
core in CC
|
2020-03-26 16:57:46 +01:00 |
G0W0.f90
|
revive eDFT code
|
2020-03-14 23:00:44 +01:00 |
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
|
check BSE
|
2020-03-13 09:49:08 +01:00 |
linear_response_B_matrix.f90
|
check BSE
|
2020-03-13 09:49:08 +01:00 |
linear_response_B_pp.f90
|
GF clean up
|
2020-03-19 10:21:18 +01:00 |
linear_response_C_pp.f90
|
pCCD and ppRPA
|
2020-03-24 12:28:56 +01:00 |
linear_response_D_pp.f90
|
pCCD and ppRPA
|
2020-03-24 12:28:56 +01:00 |
linear_response_ph.f90
|
T-matrix self-energy
|
2019-10-06 22:35:36 +02:00 |
linear_response_pp.f90
|
sort ppRPA
|
2020-03-25 21:10:21 +01:00 |
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
|
CCD variants
|
2020-03-21 22:50:43 +01:00 |
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_evGW.f90
|
clean up
|
2020-01-15 22:29:43 +01:00 |
print_excitation.f90
|
pCCD and ppRPA
|
2020-03-24 12:28:56 +01:00 |
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
|
numgrid
|
2020-03-21 16:31:39 +01:00 |
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
|
core in CC
|
2020-03-26 16:57:46 +01:00 |
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_so.f90
|
GF clean up
|
2020-03-19 10:21:18 +01:00 |
renormalization_factor_Tmatrix.f90
|
numgrid
|
2020-03-21 16:31:39 +01:00 |
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_so.f90
|
GF clean up
|
2020-03-19 10:21:18 +01:00 |
self_energy_Tmatrix_diag.f90
|
workin on numgrid
|
2020-03-25 09:48:58 +01:00 |
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 |
soG0T0.f90
|
core in CC
|
2020-03-26 16:57:46 +01:00 |
sort_ppRPA.f90
|
core in CC
|
2020-03-26 16:57:46 +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 |
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 |