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94662d3da0
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Introduced JSON
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2023-04-21 15:11:50 +02:00 |
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fc24491dbc
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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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750ec9ca00
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Fix f77zmq
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Improve extract_data
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86ad99a753
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Fix qp_extract_cipsi_data.py
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2023-04-13 19:41:04 +02:00 |
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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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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last update on davidson S2
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Emmanuel Giner
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Merge pull request #268 from QuantumPackage/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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fixed bug in S2 for TC davidson
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fixed bug in S2 for TC davidson
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Merge pull request #269 from QuantumPackage/dev-stable
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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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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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set the threshold_cycle to 1e-10 by default
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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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Added replace_wf in h_apply
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Merge pull request #267 from QuantumPackage/dev-stable
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Added qp_extract_cipsi_data.py
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Removed IO READ messages
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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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5a47c616c9
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Merge pull request #266 from QuantumPackage/dev-stable-tc-scf
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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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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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2023-03-15 11:55:03 +01:00 |
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removed STUPID DAMN BUG in ordering of psi_selectors for TC
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