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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-25 04:53:32 +01:00
Commit Graph

139 Commits

Author SHA1 Message Date
d7d3afacb1 Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev 2021-03-31 08:50:23 +02:00
882d8ee350 Improved print_energy 2021-03-31 01:47:38 +02:00
2a26476613 Change in weights 2021-03-12 11:42:15 +01:00
9f26e53351 Fixes #148 2021-03-12 11:41:58 +01:00
c604b34a0b Renormalized selection for CSF 2021-02-26 18:43:38 +01:00
2036cb8ed4 Add 2-RDM defined on all MOs 2021-02-22 12:12:30 +01:00
7fba897278 Modernize openmp 2021-02-13 16:19:48 +01:00
13fa8d19b6 Improved weights in selection 2021-02-13 16:19:36 +01:00
fb07e986c9 Improving weights 2021-02-11 01:03:24 +01:00
a441497098 d-16 threshold 2021-01-21 23:28:52 +01:00
340f7076c1 Removed += in selection 2021-01-21 10:00:53 +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
6d33e6ce81 Moved selection_weight 2020-12-23 02:46:27 +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
ec874e2615 Added seniority keyword in cipsi 2020-12-10 10:43:17 +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
862a1804a4 Fixed Maxloc 2020-10-24 14:11:04 +02:00
b148408938 Fixed maxloc 2020-10-23 16:58:07 +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
8c75ad6cfa Prints 2020-09-03 17:08:45 +02:00
fd7825ea74 Changed default weight_selection to 1 2020-09-03 16:16:16 +02:00
c07232aae3 Introduce <PT2_i|PT2_j> in PT2 2020-09-03 11:09:25 +02:00
1cbb3d2fe6 Replaced overlap bby pt2 matrix 2020-09-02 18:50:30 +02:00
81628a6ae0 Printing overlap 2020-09-02 10:47:29 +02:00
7b6c0e13eb Changed normalization in PT2 2020-09-01 01:08:03 +02:00
13abddef2d Orthogonalized PT2 2020-08-31 23:31:10 +02:00
02a2695827 Removed norm2 2020-08-31 22:39:40 +02:00
5cb15587a2 Fix bug in zmq_pull 2020-08-31 15:14:58 +02:00
e9f1d7576a Removed error from type 2020-08-31 02:12:18 +02:00
93fc49000c Fixed PT2 2020-08-31 00:28:33 +02:00
061e7100ca Removed eI 2020-08-29 12:25:32 +02:00
622aee8bf5 Introduced overlap 2020-08-29 10:19:35 +02:00
32dd686f96 Introduced error bars in variance and norm 2020-08-29 00:22:48 +02:00
cf2d78fced Cleaned rPT2 2020-08-28 16:21:32 +02:00
7bde6f7451 Factorized pt2 data 2020-08-28 15:44:00 +02:00