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qp2/src/tc_bi_ortho
eginer 0ffaf820a2
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tc two rdm works for O CISD in biorthonormal basis
2023-08-16 18:10:00 +02:00
..
31.tc_bi_ortho.bats Improve 5idx 2023-06-02 20:32:31 +02:00
compute_deltamu_right.irp.f added keywords for r1 grid 2023-07-02 21:49:25 +02:00
dav_h_tc_s2.irp.f minor modif in non-sym Dav 2023-06-21 10:44:37 +02:00
dressing_vectors_lr.irp.f removed UGLY NON ASCII CHARACTERS 2023-06-29 18:31:48 +02:00
e_corr_bi_ortho.irp.f renaming the routines in tc slater rules in _slow when they are naively built 2023-05-22 18:17:17 +02:00
EZFIO.cfg added tc_bi_ortho 2023-02-07 17:07:49 +01:00
h_biortho.irp.f removed UGLY NON ASCII CHARACTERS 2023-06-29 18:31:48 +02:00
h_tc_bi_ortho_psi.irp.f clarified the TC-CASSCF gradients 2023-08-10 15:58:31 +02:00
h_tc_s2_u0.irp.f fixed conf 2023-05-06 20:42:39 +02:00
h_tc_u0.irp.f fixed conflict after TC S^2 merge 2023-04-10 20:41:16 +02:00
NEED added tc_bi_ortho 2023-02-07 17:07:49 +01:00
normal_ordered_contractions.irp.f no aaa // 2023-06-10 11:57:28 +02:00
normal_ordered_old.irp.f added some comments for normal ordering old 2023-06-18 20:28:48 +02:00
normal_ordered.irp.f Normal Ordering: Enhanced // 2023-06-10 18:09:20 +02:00
print_he_tc_energy.irp.f added tc_bi_ortho 2023-02-07 17:07:49 +01:00
print_tc_dump.irp.f Changed formats E to ES 2023-07-04 22:17:31 +02:00
print_tc_energy.irp.f added keywords for r1 grid 2023-07-02 21:49:25 +02:00
print_tc_spin_dens.irp.f added keywords for r1 grid 2023-07-02 21:49:25 +02:00
print_tc_var.irp.f added keywords for r1 grid 2023-07-02 21:49:25 +02:00
print_tc_wf.irp.f added keywords for r1 grid 2023-07-02 21:49:25 +02:00
psi_det_tc_sorted.irp.f merged with debug-fci-tc 2023-03-16 14:08:57 +01:00
psi_left_qmc.irp.f save left_part for qmcchem correctly 2023-03-16 09:01:34 +01:00
psi_r_l_prov.irp.f fixed bug in tc_bi_ortho 2023-04-15 00:59:22 +02:00
pt2_tc_cisd.irp.f added keywords for r1 grid 2023-07-02 21:49:25 +02:00
save_bitcpsileft_for_qmcchem.irp.f few modif in save tc-wf for qmcchem 2023-03-31 10:32:02 +02:00
save_tc_bi_ortho_nat.irp.f added keywords for r1 grid 2023-07-02 21:49:25 +02:00
select_dets_bi_ortho.irp.f added keywords for r1 grid 2023-07-02 21:49:25 +02:00
slater_tc_3e_slow.irp.f routine htilde_mu_mat_opt_bi_ortho works 2023-07-10 18:56:01 +02:00
slater_tc_opt_diag.irp.f added keywords for r1 grid 2023-07-02 21:49:25 +02:00
slater_tc_opt_double.irp.f removed UGLY NON ASCII CHARACTERS 2023-06-29 18:31:48 +02:00
slater_tc_opt_single.irp.f removed UGLY NON ASCII CHARACTERS 2023-06-29 18:31:48 +02:00
slater_tc_opt.irp.f Merge pull request #303 from AbdAmmar/dev-stable-tc-scf 2023-07-03 01:49:00 +02:00
slater_tc_slow.irp.f Merge pull request #303 from AbdAmmar/dev-stable-tc-scf 2023-07-03 01:49:00 +02:00
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 clean in PROVIDERS 2023-07-02 15:29:21 +02:00
tc_bi_ortho_prop.irp.f added keywords for r1 grid 2023-07-02 21:49:25 +02:00
tc_bi_ortho.irp.f added keywords for r1 grid 2023-07-02 21:49:25 +02:00
tc_cisd_sc2_utils.irp.f renaming the routines in tc slater rules in _slow when they are naively built 2023-05-22 18:17:17 +02:00
tc_cisd_sc2.irp.f added keywords for r1 grid 2023-07-02 21:49:25 +02:00
tc_h_eigvectors.irp.f found a bug in left-right coefficients in perturbation 2023-08-07 16:39:53 +02:00
tc_hmat.irp.f Merge pull request #303 from AbdAmmar/dev-stable-tc-scf 2023-07-03 01:49:00 +02:00
tc_natorb.irp.f added routines to rotate orbitals without touching core orbitals 2023-06-22 11:58:32 +02:00
tc_prop.irp.f fixed stupid bug in TC 1-RDM and one-e gradient: o-v, o-a are ok 2023-07-11 01:56:28 +02:00
tc_som.irp.f added keywords for r1 grid 2023-07-02 21:49:25 +02:00
tc_utils.irp.f fixed bug in nucl_aos 2023-06-22 18:26:52 +02:00
test_natorb.irp.f added keywords for r1 grid 2023-07-02 21:49:25 +02:00
test_normal_order.irp.f merged with Abdallah 2023-07-03 11:03:43 +02:00
test_s2_tc.irp.f added keywords for r1 grid 2023-07-02 21:49:25 +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 keywords for r1 grid 2023-07-02 21:49:25 +02:00
test_tc_fock.irp.f routine htilde_mu_mat_opt_bi_ortho works 2023-07-10 18:56:01 +02:00
test_tc_two_rdm.irp.f tc two rdm works for O CISD in biorthonormal basis 2023-08-16 18:10:00 +02:00
two_rdm_naive.irp.f tc two rdm works for O CISD in biorthonormal basis 2023-08-16 18:10:00 +02:00