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Code Releases Activity
qp2/src/tc_bi_ortho
History
eginer 1d5ff0df66
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Details
added the possibility to select 3idx, 4-idx and 5idx
2023-05-22 11:52:16 +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 pt2_tc and pt2_tc_cisd
2023-05-01 14:00:04 +02:00
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
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.irp.f
added comments in normal_ordered.irp.
2023-05-19 11:33:39 +02:00
print_he_tc_energy.irp.f
added tc_bi_ortho
2023-02-07 17:07:49 +01:00
print_tc_energy.irp.f
jast 201 added
2023-05-06 18:25:06 +02:00
print_tc_spin_dens.irp.f
added spin density
2023-02-24 21:38:09 +01:00
print_tc_var.irp.f
minor modif
2023-05-01 09:15:58 +02:00
print_tc_wf.irp.f
norm modif in print_tc_wf
2023-05-02 21:47:29 +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 some testing PT2 TC programs
2023-05-02 10:47:56 +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 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
added the possibility to select 3idx, 4-idx and 5idx
2023-05-22 11:52:16 +02:00
slater_tc_opt_diag.irp.f
added the possibility to select 3idx, 4-idx and 5idx
2023-05-22 11:52:16 +02:00
slater_tc_opt_double.irp.f
added the possibility to select 3idx, 4-idx and 5idx
2023-05-22 11:52:16 +02:00
slater_tc_opt_single.irp.f
added the possibility to select 3idx, 4-idx and 5idx
2023-05-22 11:52:16 +02:00
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
added pt2_tc and pt2_tc_cisd
2023-05-01 14:00:04 +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
save tc coef
2023-05-13 12:18:36 +02:00
tc_hmat.irp.f
added the possibility to select 3idx, 4-idx and 5idx
2023-05-22 11:52:16 +02:00
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
tc_utils.irp.f
minor modif
2023-05-01 09:15:58 +02:00
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