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README.md
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c96e7c754e
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mo_num -> n_core_inact_act_orb in RDMs
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e8782546c1
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Better fix for pt2_max
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2023-05-04 11:54:35 +02:00 |
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ba2e783e8c
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Fix pt2_max extra iterations
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2023-05-04 11:41:58 +02:00 |
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d3b76e5957
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changed h_p to h
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750ec9ca00
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Fix f77zmq
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44d8672974
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OMP Critial around format_w_error
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Improve extract_data
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86ad99a753
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Fix qp_extract_cipsi_data.py
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2023-04-13 19:41:04 +02:00 |
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Merge pull request #269 from QuantumPackage/dev-stable
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2023-04-11 12:59:43 +02:00 |
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accf8c28f6
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added h_p in davidson diagonalization hS2
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2023-04-11 11:24:04 +02:00 |
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dee12a7907
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Fix call abort
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Added replace_wf in h_apply
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Merge pull request #267 from QuantumPackage/dev-stable
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2023-03-21 17:53:33 +01:00 |
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Added qp_extract_cipsi_data.py
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Updated release notes
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2023-03-21 14:51:44 +01:00 |
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Emmanuel Giner
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5a47c616c9
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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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2023-03-17 11:27:08 +01:00 |
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added script_fci_tc.sh
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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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d1068047e8
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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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Merge pull request #265 from AbdAmmar/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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Merge pull request #263 from Ydrnan/dev-stable-cc
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utils_cc, ccsd, ccsd(t) + tests
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2023-03-13 15:26:00 +01:00 |
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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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2023-03-12 13:19:40 +01:00 |
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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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b16a6c7d53
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add molecular properties
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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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6b3487aa0a
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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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AbdAmmar
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4ad0a7828b
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Merge pull request #2 from QuantumPackage/dev-stable-tc-scf
Merge pull request #256 from AbdAmmar/dev-stable-tc-scf
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2023-03-04 14:47:15 +01:00 |
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AbdAmmar
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298c91f718
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Merge pull request #256 from AbdAmmar/dev-stable-tc-scf
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Dev stable tc scf
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2023-03-04 14:40:32 +01:00 |
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Abdallah Ammar
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4a23b63a42
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Merge branch 'dev-stable' into dev-stable-tc-scf
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