Abdallah Ammar
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2e8ced0eef
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overlap with dgemm
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2023-04-10 16:11:52 +02:00 |
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AbdAmmar
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5aed62450e
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print tc energy: OK
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2023-04-05 15:59:38 +02:00 |
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AbdAmmar
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ad893e4df4
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TC-orthog problem: ok
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2023-04-03 14:55:02 +02:00 |
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AbdAmmar
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8e031bfb46
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tc provide problem solved
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2023-04-01 22:06:32 +02:00 |
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AbdAmmar
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26da365110
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Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into QuantumPackage-dev-stable-tc-scf
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2023-04-01 13:26:54 +02:00 |
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AbdAmmar
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0b431b5192
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added NEED for dav
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2023-04-01 13:24:48 +02:00 |
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AbdAmmar
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5f174ef833
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Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf
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2023-03-31 10:32:13 +02:00 |
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AbdAmmar
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e076975f90
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few modif in save tc-wf for qmcchem
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2023-03-31 10:32:02 +02:00 |
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eginer
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bcaca2bab1
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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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2023-03-29 15:48:11 +02:00 |
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eginer
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6d7d7ccfb4
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set the threshold_cycle to 1e-10 by default
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2023-03-29 15:47:59 +02:00 |
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65598f02d3
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Merge branch 'dev-stable' into dev-stable-tc-scf
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2023-03-28 14:36:34 +02:00 |
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7e617bee13
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COLLAPSE
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2023-03-28 13:24:28 +02:00 |
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405614c400
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Merge branch 'dev-stable-tc-scf' of github.com:QuantumPackage/qp2 into dev-stable-tc-scf
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2023-03-28 13:18:22 +02:00 |
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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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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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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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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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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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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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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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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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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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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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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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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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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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Abdallah Ammar
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e436e22f2a
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remove Gauss_Prod when expo = 0
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2023-03-04 14:28:29 +01:00 |
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eginer
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3a6a514186
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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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2023-03-04 13:18:36 +01:00 |
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Emmanuel Giner
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c1b2f8c232
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Merge pull request #253 from QuantumPackage/dev-stable-rdm
modified the factor two in rdm
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2023-03-04 13:07:58 +01:00 |
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eginer
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46dfb551a8
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modified the factor two in rdm
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2023-03-04 13:07:12 +01:00 |
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