Anthony Scemama 01b70ffb17 Removed penalty method from TCSCF: problem with normal ordering

2023-05-11 22:45:18 +02:00

..

31.tc_bi_ortho.bats

added spin density

2023-02-24 21:38:09 +01:00

compute_deltamu_right.irp.f

added tc_bi_ortho

2023-02-07 17:07:49 +01:00

dav_h_tc_s2.irp.f

Removed penalty method from TCSCF: problem with normal ordering

2023-05-11 22:45:18 +02:00

dressing_vectors_lr.irp.f

added tc_bi_ortho

2023-02-07 17:07:49 +01:00

e_corr_bi_ortho.irp.f

added tc_bi_ortho

2023-02-07 17:07:49 +01:00

EZFIO.cfg

added tc_bi_ortho

2023-02-07 17:07:49 +01:00

h_biortho.irp.f

added tc_bi_ortho

2023-02-07 17:07:49 +01:00

h_tc_bi_ortho_psi.irp.f

added tc_bi_ortho

2023-02-07 17:07:49 +01:00

h_tc_s2_u0.irp.f

Added JSON in FCI_TC

2023-04-24 01:22:24 +02:00

h_tc_u0.irp.f

beginning to work on s2 for TC

2023-04-10 16:12:32 +02:00

NEED

added tc_bi_ortho

2023-02-07 17:07:49 +01:00

normal_ordered.irp.f

added tc_bi_ortho

2023-02-07 17:07:49 +01:00

print_he_tc_energy.irp.f

added tc_bi_ortho

2023-02-07 17:07:49 +01:00

print_tc_spin_dens.irp.f

added spin density

2023-02-24 21:38:09 +01:00

print_tc_wf.irp.f

added tc_bi_ortho

2023-02-07 17:07:49 +01:00

psi_det_tc_sorted.irp.f

merged with debug-fci-tc

2023-03-16 14:08:57 +01:00

psi_left_qmc.irp.f

added tc_bi_ortho

2023-02-07 17:07:49 +01:00

psi_r_l_prov.irp.f

fixed the bug of misalignement between coefs and determinants in fci_tc_bi_ortho

2023-03-16 14:00:21 +01:00

save_bitcpsileft_for_qmcchem.irp.pouet

added

2023-02-07 17:24:09 +01:00

save_lr_bi_ortho_states.irp.f

added tc_bi_ortho

2023-02-07 17:07:49 +01:00

save_tc_bi_ortho_nat.irp.f

added tc_bi_ortho

2023-02-07 17:07:49 +01:00

select_dets_bi_ortho.irp.f

added tc_bi_ortho

2023-02-07 17:07:49 +01:00

slater_tc_3e.irp.f

removed STUPID DAMN BUG in ordering of psi_selectors for TC

2023-03-14 23:49:38 +01:00

slater_tc_opt_diag.irp.f

added the nuclear repulsion in src/tc_bi_ortho/slater_tc_opt_diag.irp.f

2023-02-19 10:51:07 +01:00

slater_tc_opt_double.irp.f

removed STUPID DAMN BUG in ordering of psi_selectors for TC

2023-03-14 23:49:38 +01:00

slater_tc_opt_single.irp.f

added tc_bi_ortho

2023-02-07 17:07:49 +01:00

slater_tc_opt.irp.f

added tc_bi_ortho

2023-02-07 17:07:49 +01:00

slater_tc.irp.f

added tc_bi_ortho

2023-02-07 17:07:49 +01:00

spin_mulliken.irp.f

added spin density

2023-02-24 21:38:09 +01:00

symmetrized_3_e_int_prov.irp.f

added tc_bi_ortho

2023-02-07 17:07:49 +01:00

symmetrized_3_e_int.irp.f

added tc_bi_ortho

2023-02-07 17:07:49 +01:00

tc_bi_ortho_prop.irp.f

added tc_bi_ortho

2023-02-07 17:07:49 +01:00

tc_bi_ortho.irp.f

beginning to work on s2 for TC

2023-04-10 16:12:32 +02:00

tc_cisd_sc2_utils.irp.f

added tc_bi_ortho

2023-02-07 17:07:49 +01:00

tc_cisd_sc2.irp.f

added tc_bi_ortho

2023-02-07 17:07:49 +01:00

tc_h_eigvectors.irp.f

last update on davidson S2

2023-04-12 22:44:14 +02:00

tc_hmat.irp.f

added tc_bi_ortho

2023-02-07 17:07:49 +01:00

tc_natorb.irp.f

added tc spin density

2023-02-23 16:12:00 +01:00

tc_prop.irp.f

added tc spin density

2023-02-23 16:12:00 +01:00

tc_som.irp.f

added tc_bi_ortho

2023-02-07 17:07:49 +01:00

test_natorb.irp.f

added tc_bi_ortho

2023-02-07 17:07:49 +01:00

test_normal_order.irp.f

added tc_bi_ortho

2023-02-07 17:07:49 +01:00

test_s2_tc.irp.f

fixed bug in S2 for TC davidson

2023-04-12 18:43:44 +02:00

test_spin_dens.irp.f

added spin density

2023-02-24 21:38:09 +01:00

test_tc_bi_ortho.irp.f

added tc_bi_ortho

2023-02-07 17:07:49 +01:00

test_tc_fock.irp.f

added tc_bi_ortho

2023-02-07 17:07:49 +01:00