Abdallah Ammar
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db7384c18e
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few modif for excisted states
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2023-03-28 12:02:28 +02:00 |
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eginer
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436b881580
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added thresh_cycle
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2023-03-28 11:21:19 +02:00 |
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a2f229370b
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Added replace_wf in h_apply
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2023-03-23 15:13:30 +01:00 |
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eginer
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7aee93997a
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added Hn.py
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2023-03-23 13:08:09 +01:00 |
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eginer
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2ef2e8044d
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added sort_wf.irp.f
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2023-03-23 11:24:26 +01:00 |
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eginer
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ba447be2e8
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added sort_wf
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2023-03-23 11:12:02 +01:00 |
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6a5f25f549
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Merge pull request #267 from QuantumPackage/dev-stable
Dev stable
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2023-03-21 17:53:33 +01:00 |
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c19f486670
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Added qp_extract_cipsi_data.py
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2023-03-21 17:31:53 +01:00 |
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d3bb04ec8d
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Removed IO READ messages
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2023-03-21 15:41:29 +01:00 |
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08d86379d5
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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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5a47c616c9
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Merge pull request #266 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
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2023-03-17 11:27:08 +01:00 |
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eginer
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29230b175d
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added script_fci_tc.sh
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2023-03-17 11:26:51 +01:00 |
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eginer
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edefcef1a3
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added the get_fci_conv.sh script
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2023-03-16 22:11:26 +01:00 |
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AbdAmmar
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6370d7fce5
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Merge pull request #5 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
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2023-03-16 17:19:49 +01:00 |
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eginer
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db0c198788
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merged with debug-fci-tc
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2023-03-16 14:08:57 +01:00 |
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eginer
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22fb8c17e2
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fixed the bug of misalignement between coefs and determinants in fci_tc_bi_ortho
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2023-03-16 14:00:21 +01:00 |
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AbdAmmar
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002371f29c
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save left_part for qmcchem correctly
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2023-03-16 09:01:34 +01:00 |
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eginer
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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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2023-03-15 14:33:10 +01:00 |
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eginer
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4e35f9dbf6
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does not work
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2023-03-15 11:55:03 +01:00 |
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Abdallah Ammar
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e2162d282d
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non_sym dress: comb
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2023-03-15 10:23:48 +01:00 |
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AbdAmmar
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4ba1ac60ad
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Merge pull request #4 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
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2023-03-15 08:07:53 +01:00 |
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eginer
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a284f6f9d8
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removed STUPID DAMN BUG in ordering of psi_selectors for TC
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2023-03-14 23:49:38 +01:00 |
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AbdAmmar
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bea45d618f
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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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859f8653de
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tc_scf added var_tc option
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2023-03-14 21:18:19 +01:00 |
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Emmanuel Giner
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b9b57a4f6e
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Merge pull request #264 from QuantumPackage/dev-stable
Dev stable
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2023-03-14 14:25:11 +01:00 |
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bbaae4f8f5
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Merge pull request #263 from Ydrnan/dev-stable-cc
utils_cc, ccsd, ccsd(t) + tests
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2023-03-13 15:26:00 +01:00 |
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fadbddc869
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add ccsd
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2023-03-13 14:08:32 +01:00 |
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f0d9b37678
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provider open shell
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2023-03-13 14:03:54 +01:00 |
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1b056736ff
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Merge pull request #262 from Ydrnan/dev-stable-add
fix test cisd
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2023-03-13 11:07:22 +01:00 |
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9495d490ba
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fix test cisd
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2023-03-13 10:25:39 +01:00 |
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0682ee18ab
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utils cc
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2023-03-13 09:38:35 +01:00 |
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55aa197844
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Merge pull request #261 from Ydrnan/dev-stable-properties
Molecular properties
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2023-03-12 13:19:40 +01:00 |
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46d0a7388b
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clean
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2023-03-11 23:40:52 +01:00 |
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0b728d62e7
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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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b16a6c7d53
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add molecular properties
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2023-03-11 22:31:57 +01:00 |
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8f8001fd09
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add some conversions factors
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2023-03-11 22:12:48 +01:00 |
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7474d39574
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Merge pull request #260 from Ydrnan/dev-stable-add
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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d4ea7fe7e6
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Merge pull request #259 from Ydrnan/fix_cisd
Fix cisd
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2023-03-10 18:19:48 +01:00 |
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f5dc20a29f
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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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b61125cf3a
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Merge pull request #3 from AbdAmmar/dev-stable-cosgtos
cos x GTOs integ added
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2023-03-04 17:52:17 +01:00 |
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Abdallah Ammar
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3c161384cc
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cos x GTOs integ added
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2023-03-04 17:49:48 +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
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
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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2023-03-04 14:33:43 +01:00 |
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