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beginning to work on s2 for TC
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Fix call abort
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fixed stupid problem in pt_charges
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added print_mos
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Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf
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Merge branch 'dev-stable' into dev-stable-tc-scf
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COLLAPSE
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Merge branch 'dev-stable-tc-scf' of github.com:QuantumPackage/qp2 into dev-stable-tc-scf
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Updated release notes
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2023-03-21 14:51:44 +01:00 |
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e710d26237
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Improve I/O on TC integrals
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2023-03-17 19:23:07 +01:00 |
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Emmanuel Giner
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Merge pull request #266 from QuantumPackage/dev-stable-tc-scf
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Dev stable tc scf
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merged with debug-fci-tc
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fixed the bug of misalignement between coefs and determinants in fci_tc_bi_ortho
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trying to debug some psi_det_generators stuffs in fci_tc_bi
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removed STUPID DAMN BUG in ordering of psi_selectors for TC
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AbdAmmar
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Merge pull request #265 from AbdAmmar/dev-stable-tc-scf
Dev stable tc scf
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2023-03-14 21:27:45 +01:00 |
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Abdallah Ammar
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tc_scf added var_tc option
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Emmanuel Giner
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Merge pull request #264 from QuantumPackage/dev-stable
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Dev stable
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Merge pull request #263 from Ydrnan/dev-stable-cc
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utils_cc, ccsd, ccsd(t) + tests
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add ccsd
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provider open shell
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Merge pull request #262 from Ydrnan/dev-stable-add
fix test cisd
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fix test cisd
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utils cc
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Merge pull request #261 from Ydrnan/dev-stable-properties
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Molecular properties
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clean
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2023-03-11 23:40:52 +01:00 |
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update doc
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2023-03-11 23:29:02 +01:00 |
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86974ea2d4
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molecular properties in cipsi
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2023-03-11 22:36:20 +01:00 |
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add molecular properties
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2023-03-11 22:31:57 +01:00 |
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add some conversions factors
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2023-03-11 22:12:48 +01:00 |
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Merge pull request #260 from Ydrnan/dev-stable-add
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add one body transition density matrix
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2023-03-11 12:04:57 +01:00 |
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typo
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2023-03-10 20:19:17 +01:00 |
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457af47323
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add one body transition density matrix
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2023-03-10 20:15:29 +01:00 |
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Merge pull request #259 from Ydrnan/fix_cisd
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Fix cisd
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2023-03-10 18:19:48 +01:00 |
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tests cisd w frozen core
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2023-03-10 17:46:30 +01:00 |
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1c5db564b2
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cisd conversion Ha eV, (Q) if n_elec >= 4
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2023-03-10 17:34:57 +01:00 |
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AbdAmmar
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7c1da055aa
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Merge pull request #257 from QuantumPackage/dev-stable-tc-scf
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Dev stable tc scf
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2023-03-04 17:45:44 +01:00 |
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