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a982b0d196
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Global Replacement of 'occupation pattern' with 'configuration'
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2020-12-22 00:55:14 +01:00 |
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23a96f54ac
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Multi-state Exc_max
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2020-12-22 00:27:09 +01:00 |
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c413f07691
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Minor changes
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2020-12-15 23:46:19 +01:00 |
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936c3cdf22
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Added excitation_max
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2020-12-10 18:22:16 +01:00 |
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a854d5a4c5
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Moved seniority in CIPSI
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2020-12-10 17:54:50 +01:00 |
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e25c8abb0f
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2020-12-10 10:43:41 +01:00 |
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ec874e2615
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Added seniority keyword in cipsi
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2020-12-10 10:43:17 +01:00 |
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92ac2d2eea
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Reset Huckel guess
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2020-12-08 23:18:47 +01:00 |
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e767d52725
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Avoid possible divisions by zero
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2020-12-08 22:33:52 +01:00 |
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b89f53f40b
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Remove possible division by zero
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2020-12-08 22:05:23 +01:00 |
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008d1b9e8f
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Improved huckel guess
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2020-12-08 20:37:20 +01:00 |
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0c7edfe330
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Revert guess in davidson
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2020-11-22 16:46:16 +01:00 |
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da5768f5fe
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Fixed tests
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2020-11-11 19:13:04 +01:00 |
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18e0818e9d
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Fixed tests
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2020-11-11 16:54:41 +01:00 |
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7c100a1a2d
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Symmetry
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2020-11-11 15:51:19 +01:00 |
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1b6abd2601
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clean eigenvectors in CI lapack diag
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2020-11-11 12:24:32 +01:00 |
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95be88c7e7
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Nice zeros in multi-state CI coefs
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2020-11-11 12:18:27 +01:00 |
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6b2020d40d
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Orthogonalize MOs
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2020-11-11 10:26:36 +01:00 |
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69dfa85277
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Moved parameter of EZFIO
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2020-11-11 01:55:57 +01:00 |
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50bc1b0d3c
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Set zeros in CIS wave functions
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2020-11-11 01:27:33 +01:00 |
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6c930b70f5
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Added restoration of symmetry
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2020-11-11 01:12:52 +01:00 |
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96f26a3516
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Fixed threshold_from_pt2
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2020-11-08 17:11:27 +01:00 |
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750c227e23
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Introduced pt2_min_parallel_tasks
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2020-11-08 16:52:39 +01:00 |
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9f49da3936
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Fixed rPT2 broken in prev commit
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2020-11-08 16:15:32 +01:00 |
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b0f85476fe
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Merge branch 'dev' into features_pt2
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2020-11-07 14:35:10 +01:00 |
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827a3976fc
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Fix travis
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2020-10-26 16:43:17 +01:00 |
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e33bd5060d
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Moved CASSCF into qp_plugins_scemama
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2020-10-26 13:42:36 +01:00 |
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cbc33201a2
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Test files
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2020-10-25 13:45:34 +01:00 |
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862a1804a4
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Fixed Maxloc
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2020-10-24 14:11:04 +02:00 |
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b148408938
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Fixed maxloc
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2020-10-23 16:58:07 +02:00 |
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28cb4a5167
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Change default in davidson
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2020-10-23 11:35:45 +02:00 |
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88b798fe22
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Added randomized SVD routines
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2020-09-30 20:48:27 +02:00 |
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e838868181
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Fixed Schwartz and added banned-excitations
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2020-09-25 15:14:56 +02:00 |
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161517e0ea
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Using max instead of sum in pt2
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2020-09-23 19:21:19 +02:00 |
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82e4299ad6
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Introduced nxn diagonalization for PT2
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2020-09-23 18:58:07 +02:00 |
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f0454b5b34
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Print format of PT2
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2020-09-03 23:14:08 +02:00 |
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f9a80810c3
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Merge olympe:qp2 into dev
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2020-09-03 18:29:30 +02:00 |
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0a5f3ac330
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PT2 overlap
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2020-09-03 18:12:58 +02:00 |
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5fcdbe12df
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Print overlap in deterministic PT2
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2020-09-03 17:21:13 +02:00 |
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07785a6db1
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Print overlap in deterministic PT2
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2020-09-03 17:13:26 +02:00 |
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8c75ad6cfa
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Prints
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2020-09-03 17:08:45 +02:00 |
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fd7825ea74
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Changed default weight_selection to 1
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2020-09-03 16:16:16 +02:00 |
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c07232aae3
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Introduce <PT2_i|PT2_j> in PT2
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2020-09-03 11:09:25 +02:00 |
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42b74b743f
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Stupid typo
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2020-09-03 09:27:24 +02:00 |
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6f61e50ba5
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Merge branch 'master' into dev
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2020-09-02 18:53:35 +02:00 |
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1cbb3d2fe6
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Replaced overlap bby pt2 matrix
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2020-09-02 18:50:30 +02:00 |
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202d00ca3a
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minor change
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2020-09-02 17:09:19 +02:00 |
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d65c2cba57
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Fixed NaN bug in DIIS
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2020-09-02 15:53:56 +02:00 |
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81628a6ae0
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Printing overlap
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2020-09-02 10:47:29 +02:00 |
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7b6c0e13eb
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Changed normalization in PT2
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2020-09-01 01:08:03 +02:00 |
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