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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-06-16 01:25:18 +02:00
Commit Graph

2178 Commits

Author SHA1 Message Date
ad1fd55fe9 Add mo_symmetry 2024-02-23 13:08:02 +01:00
AbdAmmar
fcde51ea00 small modif 2024-02-22 08:15:01 +01:00
ba08b70d2f Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable 2024-02-21 16:45:30 +01:00
AbdAmmar
6b9649fc2c
Merge pull request #32 from QuantumPackage/dev-stable
Dev stable
2024-02-19 10:47:41 +01:00
eginer
ac805f9f01 added some reference numbers in the example_casscf_multistate.sh
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2024-02-18 15:25:38 +01:00
eginer
fa877df399 added exponential of anti-hermitian matrices using the Helgaker's book formulation, and of general matrices using the Taylor expansion. Replaced in casscf_cipsi Umat variable 2024-02-18 15:12:39 +01:00
AbdAmmar
6fa207a9fb Boys & Handy Jastrow: OK 2024-02-16 16:45:54 +01:00
Abdallah Ammar
9dc8c0653d added Boys & Handy's Jastrow 2024-02-15 20:37:56 +01:00
eginer
22c99a0484 done some cleaning in the casscf and added a detailed example of Multi state CASSCF
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2024-02-15 19:32:15 +01:00
eginer
c58bf2aa8f Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2024-02-15 18:05:50 +01:00
eginer
fbb946d8f4 removed the systematic save of MOs in casscf 2024-02-15 16:46:05 +01:00
d619c621fc DGEMM in pseudo-inverse
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2024-02-12 18:21:59 +01:00
1b9a75f488 Fixed pseudo-inverse (extrapolations) 2024-02-12 18:19:05 +01:00
eginer
419ed79c49 added transition two rdm
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2024-02-10 12:48:29 +01:00
5b5df61960 Fixed linear algebra
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2024-02-08 14:13:10 +01:00
56b57eb2e1 Merge branch 'master' into dev-stable
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2024-02-08 08:51:45 +01:00
650101a2de
Merge pull request #318 from QuantumPackage/scemama-patch-1
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Update README.md
2024-02-08 08:51:39 +01:00
5296ce031d
Update README.md
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2024-02-08 08:51:00 +01:00
c89946b847 Merge branch 'master' of github.com:QuantumPackage/qp2 2024-02-08 08:50:20 +01:00
b5b0cdb27a README.md 2024-02-08 08:50:14 +01:00
abc0affb64 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2024-02-08 08:45:21 +01:00
11427ec0eb
Merge pull request #317 from AbdAmmar/dev-stable
Dev stable
2024-02-08 08:45:16 +01:00
AbdAmmar
42fd8ec68b Merge branch 'dev-stable' of https://github.com/AbdAmmar/qp2 into dev-stable 2024-02-04 19:57:03 +01:00
AbdAmmar
da2ee20723 added 1e-term to Mu_Nu 2024-02-04 19:56:23 +01:00
AbdAmmar
824336d939
Update README.md 2024-02-04 13:30:55 +01:00
AbdAmmar
acd26fdeb0 doc for Mu_Nu 2024-02-04 13:29:10 +01:00
AbdAmmar
c9caec5f7e added Mu_Nu Jastrow 2024-02-04 13:22:26 +01:00
AbdAmmar
9e1b2f35d3 added Charge_Harmonizer for numerical integrals 2024-02-01 08:57:07 +01:00
6269cb6516 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2024-01-30 19:52:35 +01:00
74dac4680c
Merge pull request #316 from Ydrnan/dev-stable-add
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mkl with gfortran
2024-01-26 21:42:10 +01:00
98a9f3ab09
Merge pull request #315 from AbdAmmar/dev-stable
Dev stable
2024-01-26 21:41:29 +01:00
AbdAmmar
cc334b34b7 opt in 1e-Jast & fixed bug in pseudo_inv
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2024-01-26 19:50:18 +01:00
0b83c1ab8b mkl with gfortran 2024-01-26 17:34:16 +01:00
c0a4b7890e Fix bug in complex svd 2024-01-26 13:19:21 +01:00
AbdAmmar
8018440410 OPENMP & DGEMM in pseudo_inv 2024-01-25 22:13:13 +01:00
AbdAmmar
3cab869c2d optim in 1e-Jastrow 2024-01-25 22:12:26 +01:00
b91eb884d6
Merge pull request #314 from AbdAmmar/dev-stable
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Improved AosxAos representations of 1e-Jastrow
2024-01-24 22:21:09 +01:00
AbdAmmar
9b2ba694d9 Improved AosxAos representations of 1e-Jastrow 2024-01-24 19:25:17 +01:00
ec5b391731
Merge pull request #313 from AbdAmmar/dev-stable
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Dev stable
2024-01-23 13:41:58 +01:00
AbdAmmar
bb8dd171b8 Charge_Harmonizer_AO: OK 2024-01-23 13:25:16 +01:00
AbdAmmar
ba73d91fd3 AOs deb 2024-01-18 12:10:49 +01:00
AbdAmmar
8534b5c104 fixed bug for env_type = None 2024-01-17 19:23:24 +01:00
31bb892b65 Better error message
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2024-01-17 11:45:24 +01:00
Abdallah Ammar
35a773ef7e j1e + j2e added properly 2024-01-17 11:10:28 +01:00
AbdAmmar
bab59335f3 debuging 1e-Jastrow 2024-01-17 06:11:06 +01:00
AbdAmmar
3dd43d5bba fit of j1e in AO basis looks very different 2024-01-17 01:59:15 +01:00
AbdAmmar
430606a617 added fit 1e-Jastrow on AOs 2024-01-16 23:10:44 +01:00
AbdAmmar
e163f94aeb
Merge pull request #31 from QuantumPackage/dev-stable
Dev stable
2024-01-16 19:19:41 +01:00
AbdAmmar
a9f4f3324f
Merge pull request #30 from AbdAmmar/dev-stable-tc-scf
Dev stable tc scf
2024-01-16 19:18:19 +01:00
AbdAmmar
79db77633e Merge branch 'dev-stable' into dev-stable-tc-scf 2024-01-16 19:15:14 +01:00