PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-23 04:43:45 +01:00
Code Releases Activity
2,210 Commits 30 Branches 18 Tags 61 MiB
76732ff299
Commit Graph

94 Commits

Author SHA1 Message Date
Anthony Scemama
a1eb62f66d Merge branch 'dev-stable' of github.com:AbdAmmar/qp2 into AbdAmmar-dev-stable 2024-05-06 17:32:37 +02:00
Abdallah Ammar
bd8d45b99b FIXED BUG IN OPTIM J_BH 2024-05-02 17:18:45 +02:00
Anthony Scemama
944c41b101 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2024-05-02 16:22:43 +02:00
Anthony Scemama
425e7e4ee0 Changed symetric_fock_tc into symmetric_fock_tc 2024-05-02 16:22:01 +02:00
Abdallah Ammar
23acd603d0 removed diag_three_elem_hf 2024-05-01 23:17:36 +02:00
Abdallah Ammar
fd7a3c08ac fixed conf 2024-05-01 23:14:39 +02:00
Abdallah Ammar
d43d960b1a TC-SCF CLEANED 2024-05-01 23:10:18 +02:00
Abdallah Ammar
da8eac81e0 TC-SCF CLEANED 2024-05-01 21:52:00 +02:00
Abdallah Ammar
c50018e8bd TC SPRING CLEANING: BEGINNING 2024-05-01 20:25:01 +02:00
eginer
0465a0f439 added local/normal_order_old/NEED 2024-05-01 19:03:21 +02:00
eginer
c150f2a2a2 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2024-05-01 19:00:15 +02:00
eginer
40ea886cf1 added NEED in local/slater_tc 2024-05-01 19:00:02 +02:00
AbdAmmar
88e0b5fc74
Merge branch 'dev-stable' into dev-stable 2024-05-01 18:54:03 +02:00
eginer
f35bc23036 Begining to make some cleaning in TC 2024-04-25 19:48:17 +02:00
AbdAmmar
1a36d974b0 saving lcpq-ampere 2024-04-07 00:43:44 +02:00
AbdAmmar
002aff90f5 working on mem reduction 2024-04-07 00:43:44 +02:00
AbdAmmar
f8bff47122 added loops 2024-04-07 00:43:44 +02:00
AbdAmmar
d872d60e70 saving olympe2 modif 2024-04-07 00:29:40 +02:00
eginer
9abc0c996a mv tuto_plugins in local 2024-03-25 17:00:14 +01:00
eginer
64523de3ae minor modifs in cipsi_tc_bi_ortho/selection.irp.f 2024-03-22 18:33:17 +01:00
Anthony Scemama
f3a3c3ee63 Merge branch 'master' into dev-stable 2024-03-20 15:03:37 +01:00
AbdAmmar
83ed57312d few modif in ao tc integ 2024-03-19 17:23:41 +01:00
Kevin Gasperich
65d7ca1aa2 Merge branch 'master' into ormas-clean 2024-03-19 11:08:38 -05:00
Anthony Scemama
fdd6392d57 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2024-03-15 18:19:08 +01:00
Anthony Scemama
0a8d57abd9 Accelerated BH Jastrow 2024-03-15 18:19:00 +01:00
eginer
a8de10987f added script_tc_jmu_h2o_gd_exc.sh 2024-03-15 17:10:22 +01:00
eginer
cb8c823a2c added script_tc_bh_h2o_gd_exc.sh in fci_tc_bi 2024-03-15 16:27:02 +01:00
eginer
cfdaf722df added the keyword to minimize tc angles at the end of TC SCF 2024-03-15 15:40:18 +01:00
eginer
88cf5d23f1 changed print_tc_wf 2024-03-13 11:20:03 +01:00
AbdAmmar
1dbde56439 O(N4) -> O(N3) transformations 2024-03-13 07:04:54 +01:00
eginer
a56488e3a8 fci_tc_bi_ortho works for multi state ninja 2024-03-12 18:23:09 +01:00
eginer
fdc418d72a fixed print in TC 2024-03-12 17:45:50 +01:00
eginer
28912ce5ca Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2024-03-12 17:38:38 +01:00
Anthony Scemama
0618372b29 Commented out select_singles in TC 2024-03-12 17:38:30 +01:00
eginer
fee83210a7 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2024-03-12 17:29:44 +01:00
Anthony Scemama
f816773102 Refactor CIPSI / TC-CIPSI 2024-03-12 17:27:43 +01:00
eginer
a42c79ca34 The test works for fci_tc_bi but not for tc_bi_ortho 2024-03-12 17:09:58 +01:00
eginer
1769efddca fixed the qp_test of tc_scf 2024-03-12 16:52:53 +01:00
Anthony Scemama
9a15fecd6a Merging CIPSI and TC-CIPSI 2024-03-12 16:42:08 +01:00
Anthony Scemama
0ef067337d Introducing cipsi_utils for CIPSI and TC-CIPSI 2024-03-12 16:37:52 +01:00
eginer
6e35f8f8f8 fixed n_states > 1 for TC 2024-03-12 15:30:52 +01:00
eginer
9175fb21c9 modifs in json and diagonalize_ci for fci tc bi 2024-03-12 14:05:38 +01:00
AbdAmmar
c3c7c69853 Merge branch 'dev-stable' of https://github.com/AbdAmmar/qp2 into dev-stable 2024-03-11 10:22:07 +01:00
AbdAmmar
d405aea957 few mom opt 2024-03-11 10:21:59 +01:00
eginer
2ea789bee9 removed STUPID stop in save_tc_natorb 2024-03-08 17:25:48 +01:00
eginer
ee4074b3a9 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2024-03-05 17:45:16 +01:00
Emmanuel Giner
df2d43d51c
Merge pull request #321 from AbdAmmar/dev-stable 
Dev stable
 2024-03-05 17:45:06 +01:00
eginer
72daa98fa3 introduced TODO comments in TC 2024-03-05 17:24:29 +01:00
Abdallah Ammar
b0fdf35983 PROVIDING bug 2024-03-01 13:37:46 +01:00
eginer
099645e3fb Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2024-02-29 18:44:51 +01:00