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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-22 20:34:58 +01:00
Commit Graph

1725 Commits

Author SHA1 Message Date
Abdallah Ammar
a45fe53a9c compilation on lcpq is fine 2023-05-13 09:15:34 +02:00
b8804f058a Moved qp_import_trexio.py 2023-05-12 21:38:01 +02:00
Abdallah Ammar
db3826558c Merge branch 'dev-stable' of https://github.com/AbdAmmar/qp2 into dev-stable 2023-05-12 20:00:32 +02:00
AbdAmmar
643375f0e4
Merge branch 'QuantumPackage:dev-stable' into dev-stable 2023-05-12 19:59:21 +02:00
6d1cf74e09 Added NEED in trexio 2023-05-12 19:58:15 +02:00
Abdallah Ammar
30649c50af Merge branch 'dev-stable' of https://github.com/AbdAmmar/qp2 into dev-stable
Conflicts:
	scripts/qp_extract_cipsi_data.py
2023-05-12 19:51:04 +02:00
AbdAmmar
22228b868f
Merge branch 'QuantumPackage:dev-stable' into dev-stable 2023-05-12 19:48:35 +02:00
85ca885418 Fixing github actions 2023-05-12 19:20:08 +02:00
69a76c6dba Added W_abc routines for (T) 2023-05-12 19:17:20 +02:00
0fa576f909 Accelerated (T) 2023-05-12 17:54:11 +02:00
3aae1dbf77 fix completion in qp set_file 2023-05-12 16:07:09 +02:00
a2627e7925 Introduced TREXIO in QP 2023-05-12 16:04:45 +02:00
4959882293 Added TREXIO module 2023-05-11 22:48:48 +02:00
01b70ffb17 Removed penalty method from TCSCF: problem with normal ordering 2023-05-11 22:45:18 +02:00
AbdAmmar
818f985a1a
Merge pull request #15 from QuantumPackage/dev-stable-tc-scf
Fix extrapolated energy
2023-05-11 10:54:08 +02:00
eginer
2c1812e5ca fixed extrpolation energy in fci_tc_bi 2023-05-11 10:42:12 +02:00
AbdAmmar
0f29cabbae
Merge pull request #283 from AbdAmmar/dev-stable-tc-scf
Dev stable tc scf
2023-05-10 22:43:10 +02:00
Abdallah Ammar
367e1a2d5a fixed bug in -s-Gauss List_b3 for molec 2023-05-10 22:37:13 +02:00
f0b71bc2b0 Add libtrexio in configure 2023-05-10 18:06:50 +02:00
46e3faed3c allow no basis set 2023-05-10 15:05:18 +02:00
52da1de877 qp_extract_cipsi_data.py uses qp_json 2023-05-10 12:54:02 +02:00
20bed4f44a Fix reversed print of minimum PT2 in extrapolations 2023-05-10 12:22:56 +02:00
f314c5abc2 Added qp_json 2023-05-10 11:14:57 +02:00
0272c6489a Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2023-05-10 10:12:18 +02:00
Emmanuel Giner
cd1b90c768
Merge pull request #282 from AbdAmmar/dev-stable-tc-scf
Dev stable tc scf
2023-05-10 10:08:13 +02:00
be25243fef Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable 2023-05-10 08:15:48 +02:00
b4dfe10ef4
Merge pull request #274 from Ydrnan/dev-stable-loc-opt
Orbital localization + orbital optimization
2023-05-09 19:38:00 +02:00
Abdallah Ammar
79182e3023 added use_ipp keyword 2023-05-09 15:49:34 +02:00
2d06e8fdae Cholesky false by default 2023-05-09 10:52:36 +02:00
Abdallah Ammar
b9732d78de IPP astice: OK 2023-05-08 23:31:20 +02:00
Abdallah Ammar
6d49750412 rotate lr angles separately 2023-05-07 18:52:03 +02:00
Abdallah Ammar
f985af0395 jast 4 added 2023-05-07 15:07:51 +02:00
Abdallah Ammar
402a6e8988 added jast_type 0 2023-05-07 12:44:59 +02:00
Abdallah Ammar
b74ac64148 Merge branch 'QuantumPackage-dev-stable' into dev-stable-tc-scf 2023-05-06 20:42:52 +02:00
Abdallah Ammar
cde3ea6fc1 fixed conf 2023-05-06 20:42:39 +02:00
AbdAmmar
17566b8403
Merge pull request #13 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
2023-05-06 20:29:11 +02:00
AbdAmmar
868d5a162b jast 201 added 2023-05-06 18:25:06 +02:00
b99254fbc5 Merge branch 'master' into dev-stable 2023-05-05 12:25:52 +02:00
c96e7c754e mo_num -> n_core_inact_act_orb in RDMs 2023-05-05 12:25:37 +02:00
0330ac6ccc 4idx transformation with cholesky 2023-05-04 15:50:40 +02:00
5e26befc1e Merge branch 'master' into dev-stable 2023-05-04 11:56:22 +02:00
e8782546c1 Better fix for pt2_max 2023-05-04 11:54:35 +02:00
ba2e783e8c Fix pt2_max extra iterations 2023-05-04 11:41:58 +02:00
bfdfb546bd Fix pt2_max extra iterations 2023-05-04 11:41:17 +02:00
AbdAmmar
5eb3b69873 mu(r) added 2023-05-04 01:42:06 +02:00
AbdAmmar
19ed89754a Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf 2023-05-02 21:47:33 +02:00
AbdAmmar
f4aec2957d norm modif in print_tc_wf 2023-05-02 21:47:29 +02:00
Abdallah Ammar
4b1d384fb9 added Slater-type envelope 2023-05-02 19:01:25 +02:00
eginer
24ec7f4847 Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf 2023-05-02 10:48:09 +02:00
eginer
989affabb8 added some testing PT2 TC programs 2023-05-02 10:47:56 +02:00