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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-27 22:03:29 +01:00
Commit Graph

2389 Commits

Author SHA1 Message Date
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
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2023-05-11 10:42:12 +02:00
AbdAmmar
0f29cabbae
Merge pull request #283 from AbdAmmar/dev-stable-tc-scf
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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
25577131dd
Merge pull request #273 from QuantumPackage/io
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Improve thread-safety
2023-05-10 15:18:07 +02:00
46e3faed3c allow no basis set
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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
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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
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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
34aa4f440f
Merge branch 'master' into io
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2023-05-09 19:38:55 +02:00
b4dfe10ef4
Merge pull request #274 from Ydrnan/dev-stable-loc-opt
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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
7fab7107f3 Merge branch 'macos' of github.com:QuantumPackage/qp2 into macos
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2023-05-05 13:53:06 +02:00
d22670ffb8 Merge branch 'master' into macos 2023-05-05 13:52:47 +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
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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
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2023-05-02 10:48:09 +02:00
eginer
989affabb8 added some testing PT2 TC programs 2023-05-02 10:47:56 +02:00
eginer
0405a71572 added pt2_tc and pt2_tc_cisd 2023-05-01 14:00:04 +02:00
AbdAmmar
7d540b4eed
Merge pull request #280 from AbdAmmar/dev-stable-tc-scf
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Dev stable tc scf
2023-05-01 09:20:07 +02:00
Abdallah Ammar
b9b902caf5 Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf 2023-05-01 09:17:43 +02:00
Abdallah Ammar
ff1314a94e fixed OpenMP bug in 3e terms 2023-05-01 09:17:38 +02:00
Abdallah Ammar
e25436de8d minor modif 2023-05-01 09:15:58 +02:00
c80ebe27b8 Introducing Cholesky-decomposed SCF
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2023-04-28 11:39:53 +02:00