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Code Releases Activity
qp2/src/tc_bi_ortho
History
Anthony Scemama 4257185f12
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
2023-10-13 15:10:55 +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_mat_triple.irp.f
Fixed Conflict
2023-09-15 11:37:11 +02:00
h_tc_bi_ortho_psi.irp.f
Fixed Conflict
2023-09-15 11:37:11 +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
Fixed Conflict
2023-09-15 11:37:11 +02:00
normal_ordered_v0.irp.f
REDUCED NB OF DGEMM IN NORMAL_OREDER TABLE
2023-09-07 21:13:57 +02:00
normal_ordered.irp.f
REDUCED NB OF DGEMM IN NORMAL_OREDER TABLE
2023-09-07 21:13:57 +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
Fixed Conflict
2023-09-15 11:37:11 +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
Fix natorb with numerical integrals of Jastrow
2023-10-13 15:10:51 +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
Fixed Conflict
2023-09-15 11:37:11 +02:00
slater_tc_opt_diag.irp.f
noL tested for Ne and O
2023-09-16 00:28:18 +02:00
slater_tc_opt_double.irp.f
noL tested for Ne and O
2023-09-16 00:28:18 +02:00
slater_tc_opt_single.irp.f
noL tested for Ne and O
2023-09-16 00:28:18 +02:00
slater_tc_opt.irp.f
Fix locks in openmp
2023-09-20 15:16:10 +02:00
slater_tc_slow.irp.f
noL tested for Ne and O
2023-09-16 00:28:18 +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 attachment orbitals
2023-10-03 20:04:34 +02:00
tc_bi_ortho.irp.f
Add many call provide in TC
2023-09-22 16:26:58 +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
Fixed Conflict
2023-09-15 11:37:11 +02:00
tc_hmat.irp.f
Fix locks in openmp
2023-09-20 15:16:10 +02:00
tc_natorb.irp.f
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
2023-10-13 15:10:55 +02:00
tc_prop.irp.f
added attachment orbitals
2023-10-03 20:04:34 +02:00
tc_som.irp.f
added keywords for r1 grid
2023-07-02 21:49:25 +02:00
tc_utils.irp.f
noL dredding
2023-09-12 21:00:56 +02:00
test_natorb.irp.f
added keywords for r1 grid
2023-07-02 21:49:25 +02:00
test_normal_order.irp.f
Fixed Conflict
2023-09-15 11:37:11 +02:00
test_s2_tc.irp.f
Fixed Conflict
2023-09-15 11:37:11 +02:00
test_spin_dens.irp.f
added spin density
2023-02-24 21:38:09 +01:00
test_tc_bi_ortho.irp.f
OPTIM E_3e for TCSCF
2023-09-18 12:03:29 +02:00
test_tc_fock.irp.f
Fixed Conflict
2023-09-15 11:37:11 +02:00
test_tc_two_rdm.irp.f
Fixed Conflict
2023-09-15 11:37:11 +02:00
two_rdm_naive.irp.f
Fixed Conflict
2023-09-15 11:37:11 +02:00