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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-06-15 00:55:17 +02:00
Commit Graph

2178 Commits

Author SHA1 Message Date
AbdAmmar
7bcc963a32 homogenisation avec qmch=chem 2024-01-16 19:07:20 +01:00
AbdAmmar
2f40ff5776
Update README.md 2024-01-16 01:13:44 +01:00
AbdAmmar
ea67ba8632
Update README.md 2024-01-16 00:08:46 +01:00
AbdAmmar
da7edff3b7 added README for Jastrow 2024-01-16 00:02:25 +01:00
AbdAmmar
c3c65927ca added charge-harmonizer one-body Jastrow 2024-01-15 23:35:26 +01:00
AbdAmmar
fbcd70db2c hamiltonian -> jastrow 2024-01-15 19:02:05 +01:00
AbdAmmar
b4ba0eda6f new keywords for Jastrow 2024-01-15 12:05:26 +01:00
AbdAmmar
ef60141fbf new keywords for Jastrow 2024-01-15 12:02:38 +01:00
bc042cefa2 Fixed previous commit
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2024-01-10 11:14:49 +01:00
f5bacaa999 Added generate_cas_space and cas_complete 2024-01-10 11:09:17 +01:00
AbdAmmar
bc1957c45a print angles for tc-scf 2023-12-28 17:14:12 +01:00
AbdAmmar
e3beae681b handling degerated vectors correctly for bi-orthogonality 2023-12-23 16:35:08 +01:00
AbdAmmar
368450f72b few modif in tc-scf 2023-12-23 12:32:02 +01:00
AbdAmmar
a6c26a75e9 Merge branch 'QuantumPackage-dev-stable' into dev-stable-tc-scf 2023-12-23 09:26:29 +01:00
Abdallah Ammar
6235c2015d added non-sym diag for tc-rpa 2023-12-22 20:15:58 +01:00
6bac69abac Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable 2023-12-05 17:21:47 +01:00
4f296efb66 Fixed qp_export_as_tgz
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2023-12-05 17:19:47 +01:00
cf6ecaa266
Merge pull request #308 from QuantumPackage/macos
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Merge pull request #307 from QuantumPackage/dev-stable
2023-11-30 01:38:24 +01:00
b25489e14c Fix modifying determinants before mo_label exists
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2023-11-27 14:25:05 +01:00
a6b02cf59e Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2023-11-17 18:06:12 +01:00
eginer
a25c71f881 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2023-11-17 14:56:31 +01:00
eginer
6e8b1e5d0c added density matrix nstates on AO basis 2023-11-17 14:56:25 +01:00
6a1c10f4fb Fix missing mo_label in qp_convert 2023-11-16 19:21:18 +01:00
b5637661fa Fix shell_index when converting file 2023-11-15 13:10:14 +01:00
d4d4393956 cas_ful -> cas_full
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2023-11-11 16:13:23 +01:00
bcdc172aec Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable 2023-11-10 14:34:25 +01:00
0f320db735
Merge pull request #309 from QuantumPackage/dev-stable
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Dev stable
2023-11-08 17:28:59 +01:00
ea55dc860b
Merge pull request #310 from scemama/master
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Make many modules optional
2023-11-08 17:15:47 +01:00
7690a8d654 Fix bug in casscf 2023-11-07 11:50:41 +01:00
c0e76b8f26 More robust zcat 2023-11-07 11:28:18 +01:00
c41737b494 Fixing compilation 2023-11-07 11:12:10 +01:00
62386b2dbd Set qmckl as optional 2023-11-07 10:42:19 +01:00
22ed2e8baf Fixed configure problem 2023-11-07 10:40:56 +01:00
b95c8142a5 Moved many modules in plugins/local for quicker installation 2023-11-07 10:27:34 +01:00
8ceb5734aa remove non standard characters
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2023-10-30 11:43:03 +01:00
Abdallah Ammar
9fc4b6d63b v0 of tc-dRPA 2023-10-28 21:53:04 +02:00
AbdAmmar
01a77edd36
Merge pull request #28 from QuantumPackage/dev-stable
Dev stable
2023-10-28 00:20:31 +02:00
AbdAmmar
4745c73c8f
Merge pull request #27 from AbdAmmar/dev-stable-tc-scf
Dev stable tc scf
2023-10-28 00:19:13 +02:00
280940dd11
Merge branch 'master' into dev-stable 2023-10-26 15:09:02 +02:00
bae76e9243 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2023-10-26 15:06:57 +02:00
ec282e5b5d Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2023-10-26 15:06:40 +02:00
eginer
3f38c0a9da Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2023-10-25 19:29:20 +02:00
eginer
c895000b45 beginning to tests mu(r) 2023-10-25 19:29:11 +02:00
eginer
88010afecd added jastrow mu(r) which seems to work 2023-10-25 15:11:34 +02:00
9ff4f2437c
Merge pull request #307 from QuantumPackage/dev-stable
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Dev stable
2023-10-23 15:30:52 +02:00
6b4b7afbe4
Merge branch 'macos' into dev-stable 2023-10-23 15:30:35 +02:00
2eab7ed0c6
Merge pull request #297 from QuantumPackage/dev-stable
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Dev stable
2023-10-23 15:23:43 +02:00
b78bbda53b Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable 2023-10-19 23:35:51 +02:00
3fe01fe503 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2023-10-19 17:51:27 +02:00
06b8370e42 Update irpf90 2023-10-19 17:51:17 +02:00