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fbe8c4b60f
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working on S2 for TC: davidson with S2 penalty seems to work
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2023-04-10 17:53:09 +02:00 |
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eginer
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042159a134
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added h_p in davidson diagonalization hS2
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2023-04-10 16:50:55 +02:00 |
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AbdAmmar
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d67861342a
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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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2023-04-10 16:17:45 +02:00 |
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AbdAmmar
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709741668e
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bug fixed in print tc integrals
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2023-04-10 16:17:40 +02:00 |
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eginer
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f4bcf66b9b
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Merge branch 'dev-stable' into dev-stable-tc-scf
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2023-04-10 16:13:04 +02:00 |
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04715abc64
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beginning to work on s2 for TC
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2023-04-10 16:12:32 +02:00 |
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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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dee12a7907
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Fix call abort
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2023-04-07 08:03:31 +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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eginer
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450a80e307
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fixed stupid problem in pt_charges
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2023-04-03 14:32:25 +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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eginer
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504d46f693
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added print_mos
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2023-04-01 18:41:47 +02:00 |
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AbdAmmar
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6dbacb71b0
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Merge branch 'QuantumPackage-dev-stable-tc-scf' into dev-stable-tc-scf
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2023-04-01 13:28:09 +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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eginer
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a38255cec9
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added Hn.py
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2023-03-28 12:43:15 +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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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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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
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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
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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
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2023-03-14 14:25:11 +01:00 |
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