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67902d4377
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Removed print_e_conv: should be replaced by python script
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2023-04-24 01:36:49 +02:00 |
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Added JSON to fci_tc_bi
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2023-04-24 01:32:05 +02:00 |
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Added JSON in FCI_TC
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2023-04-24 01:22:24 +02:00 |
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Added JSON in FCI
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2023-04-24 00:50:07 +02:00 |
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Cleaning useless function
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2023-04-21 18:10:08 +02:00 |
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Fixed need for JSON
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2023-04-21 18:08:54 +02:00 |
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Merge branch 'io' into dev-stable
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2023-04-21 15:45:32 +02:00 |
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2023-04-21 15:15:40 +02:00 |
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Introduced JSON
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2023-04-21 15:11:50 +02:00 |
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Merge branch 'master' into dev-stable
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2023-04-21 13:09:34 +02:00 |
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Improve thread-safety
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OMP Critial around format_w_error
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canged h_p to h
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2023-04-14 10:56:07 +02:00 |
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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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last update on davidson S2
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2023-04-12 22:44:14 +02:00 |
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Merge branch 'dev-stable' into dev-stable-tc-scf
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5cfff229a1
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fixed bug in S2 for TC davidson
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added h_p in davidson diagonalization hS2
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S2 OK in TC
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working on S2 for TC: davidson with S2 penalty seems to work
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added h_p in davidson diagonalization hS2
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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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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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2023-03-28 13:18:22 +02:00 |
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Added replace_wf in h_apply
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added sort_wf
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Added qp_extract_cipsi_data.py
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Removed IO READ messages
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Improve I/O on TC integrals
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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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does not work
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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
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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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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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