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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-05 03:03:29 +01:00
Commit Graph

483 Commits

Author SHA1 Message Date
0c3c5fd926 Davidson optimization 2021-01-21 10:52:33 +01:00
340f7076c1 Removed += in selection 2021-01-21 10:00:53 +01:00
362dd42ddc Increased task size in Davidson 2021-01-20 13:17:35 +01:00
de43df3173 Save wf after selection 2021-01-20 12:35:15 +01:00
8059bf2745 Added save_wf_after_selection keyword 2021-01-19 18:28:00 +01:00
8953f052b4 Accelerate H Psi when c_i=0 2021-01-04 22:15:46 +01:00
6d33e6ce81 Moved selection_weight 2020-12-23 02:46:27 +01:00
ebafb1b968 Fixing shiftedbk 2020-12-23 02:46:16 +01:00
aeed0f7f3b Fixed svd 2020-12-23 02:46:01 +01:00
239ba03231 Fixed multi-state exc_max 2020-12-22 01:36:04 +01:00
a982b0d196 Global Replacement of 'occupation pattern' with 'configuration' 2020-12-22 00:55:14 +01:00
23a96f54ac Multi-state Exc_max 2020-12-22 00:27:09 +01:00
c413f07691 Minor changes 2020-12-15 23:46:19 +01:00
936c3cdf22 Added excitation_max 2020-12-10 18:22:16 +01:00
a854d5a4c5 Moved seniority in CIPSI 2020-12-10 17:54:50 +01:00
e25c8abb0f Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev 2020-12-10 10:43:41 +01:00
ec874e2615 Added seniority keyword in cipsi 2020-12-10 10:43:17 +01:00
92ac2d2eea Reset Huckel guess 2020-12-08 23:18:47 +01:00
e767d52725 Avoid possible divisions by zero 2020-12-08 22:33:52 +01:00
b89f53f40b Remove possible division by zero 2020-12-08 22:05:23 +01:00
008d1b9e8f Improved huckel guess 2020-12-08 20:37:20 +01:00
0c7edfe330 Revert guess in davidson 2020-11-22 16:46:16 +01:00
da5768f5fe Fixed tests 2020-11-11 19:13:04 +01:00
18e0818e9d Fixed tests 2020-11-11 16:54:41 +01:00
7c100a1a2d Symmetry 2020-11-11 15:51:19 +01:00
1b6abd2601 clean eigenvectors in CI lapack diag 2020-11-11 12:24:32 +01:00
95be88c7e7 Nice zeros in multi-state CI coefs 2020-11-11 12:18:27 +01:00
6b2020d40d Orthogonalize MOs 2020-11-11 10:26:36 +01:00
69dfa85277 Moved parameter of EZFIO 2020-11-11 01:55:57 +01:00
50bc1b0d3c Set zeros in CIS wave functions 2020-11-11 01:27:33 +01:00
6c930b70f5 Added restoration of symmetry 2020-11-11 01:12:52 +01:00
96f26a3516 Fixed threshold_from_pt2 2020-11-08 17:11:27 +01:00
750c227e23 Introduced pt2_min_parallel_tasks 2020-11-08 16:52:39 +01:00
9f49da3936 Fixed rPT2 broken in prev commit 2020-11-08 16:15:32 +01:00
b0f85476fe Merge branch 'dev' into features_pt2 2020-11-07 14:35:10 +01:00
827a3976fc Fix travis 2020-10-26 16:43:17 +01:00
e33bd5060d Moved CASSCF into qp_plugins_scemama 2020-10-26 13:42:36 +01:00
cbc33201a2 Test files 2020-10-25 13:45:34 +01:00
862a1804a4 Fixed Maxloc 2020-10-24 14:11:04 +02:00
b148408938 Fixed maxloc 2020-10-23 16:58:07 +02:00
28cb4a5167 Change default in davidson 2020-10-23 11:35:45 +02:00
88b798fe22 Added randomized SVD routines 2020-09-30 20:48:27 +02:00
e838868181 Fixed Schwartz and added banned-excitations 2020-09-25 15:14:56 +02:00
161517e0ea Using max instead of sum in pt2 2020-09-23 19:21:19 +02:00
82e4299ad6 Introduced nxn diagonalization for PT2 2020-09-23 18:58:07 +02:00
f0454b5b34 Print format of PT2 2020-09-03 23:14:08 +02:00
f9a80810c3 Merge olympe:qp2 into dev 2020-09-03 18:29:30 +02:00
0a5f3ac330 PT2 overlap 2020-09-03 18:12:58 +02:00
5fcdbe12df Print overlap in deterministic PT2 2020-09-03 17:21:13 +02:00
07785a6db1 Print overlap in deterministic PT2 2020-09-03 17:13:26 +02:00