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0b83c1ab8b
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mkl with gfortran
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2024-01-26 17:34:16 +01:00 |
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c0a4b7890e
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Fix bug in complex svd
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2024-01-26 13:19:21 +01:00 |
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AbdAmmar
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8018440410
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OPENMP & DGEMM in pseudo_inv
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2024-01-25 22:13:13 +01:00 |
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AbdAmmar
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3cab869c2d
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optim in 1e-Jastrow
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2024-01-25 22:12:26 +01:00 |
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b91eb884d6
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Merge pull request #314 from AbdAmmar/dev-stable
Improved AosxAos representations of 1e-Jastrow
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2024-01-24 22:21:09 +01:00 |
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AbdAmmar
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9b2ba694d9
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Improved AosxAos representations of 1e-Jastrow
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2024-01-24 19:25:17 +01:00 |
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ec5b391731
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Merge pull request #313 from AbdAmmar/dev-stable
Dev stable
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2024-01-23 13:41:58 +01:00 |
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AbdAmmar
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bb8dd171b8
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Charge_Harmonizer_AO: OK
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2024-01-23 13:25:16 +01:00 |
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AbdAmmar
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ba73d91fd3
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AOs deb
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2024-01-18 12:10:49 +01:00 |
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AbdAmmar
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8534b5c104
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fixed bug for env_type = None
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2024-01-17 19:23:24 +01:00 |
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31bb892b65
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Better error message
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2024-01-17 11:45:24 +01:00 |
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Abdallah Ammar
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35a773ef7e
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j1e + j2e added properly
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2024-01-17 11:10:28 +01:00 |
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AbdAmmar
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bab59335f3
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debuging 1e-Jastrow
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2024-01-17 06:11:06 +01:00 |
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AbdAmmar
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3dd43d5bba
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fit of j1e in AO basis looks very different
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2024-01-17 01:59:15 +01:00 |
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AbdAmmar
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430606a617
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added fit 1e-Jastrow on AOs
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2024-01-16 23:10:44 +01:00 |
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AbdAmmar
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e163f94aeb
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Merge pull request #31 from QuantumPackage/dev-stable
Dev stable
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2024-01-16 19:19:41 +01:00 |
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AbdAmmar
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a9f4f3324f
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Merge pull request #30 from AbdAmmar/dev-stable-tc-scf
Dev stable tc scf
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2024-01-16 19:18:19 +01:00 |
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AbdAmmar
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79db77633e
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Merge branch 'dev-stable' into dev-stable-tc-scf
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2024-01-16 19:15:14 +01:00 |
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AbdAmmar
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7bcc963a32
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homogenisation avec qmch=chem
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2024-01-16 19:07:20 +01:00 |
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AbdAmmar
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2f40ff5776
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Update README.md
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2024-01-16 01:13:44 +01:00 |
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AbdAmmar
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ea67ba8632
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Update README.md
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2024-01-16 00:08:46 +01:00 |
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AbdAmmar
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da7edff3b7
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added README for Jastrow
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2024-01-16 00:02:25 +01:00 |
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AbdAmmar
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c3c65927ca
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added charge-harmonizer one-body Jastrow
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2024-01-15 23:35:26 +01:00 |
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AbdAmmar
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fbcd70db2c
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hamiltonian -> jastrow
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2024-01-15 19:02:05 +01:00 |
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AbdAmmar
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b4ba0eda6f
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new keywords for Jastrow
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2024-01-15 12:05:26 +01:00 |
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AbdAmmar
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ef60141fbf
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new keywords for Jastrow
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2024-01-15 12:02:38 +01:00 |
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bc042cefa2
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Fixed previous commit
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2024-01-10 11:14:49 +01:00 |
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f5bacaa999
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Added generate_cas_space and cas_complete
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2024-01-10 11:09:17 +01:00 |
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AbdAmmar
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bc1957c45a
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print angles for tc-scf
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2023-12-28 17:14:12 +01:00 |
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AbdAmmar
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e3beae681b
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handling degerated vectors correctly for bi-orthogonality
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2023-12-23 16:35:08 +01:00 |
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AbdAmmar
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368450f72b
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few modif in tc-scf
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2023-12-23 12:32:02 +01:00 |
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AbdAmmar
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a6c26a75e9
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Merge branch 'QuantumPackage-dev-stable' into dev-stable-tc-scf
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2023-12-23 09:26:29 +01:00 |
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Abdallah Ammar
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6235c2015d
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added non-sym diag for tc-rpa
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2023-12-22 20:15:58 +01:00 |
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6bac69abac
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Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable
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2023-12-05 17:21:47 +01:00 |
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4f296efb66
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Fixed qp_export_as_tgz
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2023-12-05 17:19:47 +01:00 |
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cf6ecaa266
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Merge pull request #308 from QuantumPackage/macos
Merge pull request #307 from QuantumPackage/dev-stable
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2023-11-30 01:38:24 +01:00 |
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b25489e14c
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Fix modifying determinants before mo_label exists
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2023-11-27 14:25:05 +01:00 |
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a6b02cf59e
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2023-11-17 18:06:12 +01:00 |
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eginer
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a25c71f881
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2023-11-17 14:56:31 +01:00 |
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eginer
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6e8b1e5d0c
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added density matrix nstates on AO basis
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2023-11-17 14:56:25 +01:00 |
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6a1c10f4fb
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Fix missing mo_label in qp_convert
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2023-11-16 19:21:18 +01:00 |
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b5637661fa
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Fix shell_index when converting file
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2023-11-15 13:10:14 +01:00 |
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d4d4393956
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cas_ful -> cas_full
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2023-11-11 16:13:23 +01:00 |
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bcdc172aec
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Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable
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2023-11-10 14:34:25 +01:00 |
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0f320db735
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Merge pull request #309 from QuantumPackage/dev-stable
Dev stable
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2023-11-08 17:28:59 +01:00 |
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ea55dc860b
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Merge pull request #310 from scemama/master
Make many modules optional
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2023-11-08 17:15:47 +01:00 |
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7690a8d654
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Fix bug in casscf
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2023-11-07 11:50:41 +01:00 |
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c0e76b8f26
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More robust zcat
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2023-11-07 11:28:18 +01:00 |
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c41737b494
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Fixing compilation
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2023-11-07 11:12:10 +01:00 |
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62386b2dbd
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Set qmckl as optional
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2023-11-07 10:42:19 +01:00 |
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