LCPQ/qp2
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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-22 03:23:29 +01:00
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1,800 Commits 30 Branches 18 Tags 80 MiB
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Author SHA1 Message Date
Anthony Scemama
34aa4f440f
Merge branch 'master' into io
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2023-05-09 19:38:55 +02:00
Anthony Scemama
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
Anthony Scemama
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
Anthony Scemama
b99254fbc5 Merge branch 'master' into dev-stable 2023-05-05 12:25:52 +02:00
Anthony Scemama
c96e7c754e mo_num -> n_core_inact_act_orb in RDMs
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2023-05-05 12:25:37 +02:00
Anthony Scemama
0330ac6ccc 4idx transformation with cholesky 2023-05-04 15:50:40 +02:00
Anthony Scemama
5e26befc1e Merge branch 'master' into dev-stable 2023-05-04 11:56:22 +02:00
Anthony Scemama
e8782546c1 Better fix for pt2_max 2023-05-04 11:54:35 +02:00
Anthony Scemama
ba2e783e8c Fix pt2_max extra iterations 2023-05-04 11:41:58 +02:00
Anthony Scemama
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
Anthony Scemama
c80ebe27b8 Introducing Cholesky-decomposed SCF
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2023-04-28 11:39:53 +02:00
AbdAmmar
8b67dfbe76 fixed bug in tc-env 2023-04-28 10:21:58 +02:00
AbdAmmar
ff66fe8d26 added OPENMP for all 3e PROVIDERS 2023-04-27 18:03:30 +02:00
AbdAmmar
b2e65d010b added OPENMP for 3e terms 2023-04-27 16:52:31 +02:00
Emmanuel Giner
aa97c943b6
Merge pull request #279 from AbdAmmar/dev-stable-tc-scf
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fixed bug in TC integrals
 2023-04-26 10:05:53 +02:00
AbdAmmar
207e52d220 fixed bug in TC integrals 2023-04-26 08:52:06 +02:00
eginer
d3b76e5957 changed h_p to h
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2023-04-25 15:54:13 +02:00
Anthony Scemama
64bfddbb00 Renamed scripts/exc_energy_error.py scripts/qp_exc_energy.py
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2023-04-24 10:48:21 +02:00
Anthony Scemama
67902d4377 Removed print_e_conv: should be replaced by python script
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2023-04-24 01:36:49 +02:00
Anthony Scemama
54a88fe4ca Added JSON to fci_tc_bi 2023-04-24 01:32:05 +02:00
Anthony Scemama
918839fbf6 Added JSON in FCI_TC 2023-04-24 01:22:24 +02:00
Anthony Scemama
dd5291d90d Added exc_energy_error.py 2023-04-24 01:01:31 +02:00
Anthony Scemama
5fb6ed0180 Added JSON in FCI 2023-04-24 00:50:07 +02:00
AbdAmmar
9d297795a4
Merge pull request #278 from AbdAmmar/dev-stable-tc-scf
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added jast 104 & 105
 2023-04-23 21:15:14 +02:00
AbdAmmar
e1dc8b9ec3 added jast 104 & 105 2023-04-23 21:14:17 +02:00
AbdAmmar
6e0f9b9549
Merge pull request #277 from AbdAmmar/dev-stable-tc-scf
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Dev stable tc scf
 2023-04-21 22:29:05 +02:00
Abdallah Ammar
195c7402cf DGEMM added and tested for Be(VDZ) 2023-04-21 22:22:25 +02:00
Abdallah Ammar
333d8a551c v0 tc integ numericall with DGEMM 2023-04-21 20:50:00 +02:00
Anthony Scemama
528bf20e1e Cleaning useless function
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2023-04-21 18:10:08 +02:00
Anthony Scemama
5039bb674d Fixed need for JSON 2023-04-21 18:08:54 +02:00