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unecessary parameter
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f228b0a3a4
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missing program
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2023-04-21 13:43:49 +02:00 |
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add mo optimization
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2023-04-18 13:56:30 +02:00 |
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add mo localization
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2023-04-18 13:22:46 +02:00 |
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create utils trust region
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2023-04-18 13:01:25 +02:00 |
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remove old utils_trust_region
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missing script ccsd
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2023-04-18 11:20:36 +02:00 |
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f475446d9d
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Improved qp command
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2023-04-14 16:35:06 +02:00 |
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d23227eb7e
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2023-04-13 19:36:45 +02:00 |
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4c0de615fb
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Fix qp_extract_cipsi_data.py
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2023-04-13 19:36:39 +02:00 |
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Emmanuel Giner
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da4d4a1164
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Merge pull request #270 from QuantumPackage/dev-stable-tc-scf
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2023-04-12 22:58:35 +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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Emmanuel Giner
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Merge pull request #268 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
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2023-04-12 21:57:40 +02:00 |
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Emmanuel Giner
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Merge branch 'dev-stable' into dev-stable-tc-scf
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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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2023-04-12 18:44:00 +02:00 |
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5cfff229a1
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fixed bug in S2 for TC davidson
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2023-04-12 18:43:44 +02:00 |
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fixed bug in S2 for TC davidson
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2023-04-12 17:10:06 +02:00 |
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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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367abb3d70
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S2 OK in TC
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2023-04-10 19:37:54 +02:00 |
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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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added h_p in davidson diagonalization hS2
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2023-04-10 16:50:55 +02:00 |
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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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dee12a7907
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Fix call abort
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2023-04-07 08:03:31 +02:00 |
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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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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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set the threshold_cycle to 1e-10 by default
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Merge branch 'dev-stable' into dev-stable-tc-scf
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COLLAPSE
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2023-03-28 13:24:28 +02:00 |
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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 Hn.py
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added thresh_cycle
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2023-03-28 11:21:19 +02:00 |
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Added replace_wf in h_apply
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added Hn.py
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added sort_wf.irp.f
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added sort_wf
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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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Removed IO READ messages
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2023-03-21 15:41:29 +01:00 |
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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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added script_fci_tc.sh
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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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merged with debug-fci-tc
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2023-03-16 14:08:57 +01:00 |
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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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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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does not work
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2023-03-15 11:55:03 +01:00 |
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a284f6f9d8
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removed STUPID DAMN BUG in ordering of psi_selectors for TC
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