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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-22 03:23:29 +01:00
Commit Graph

910 Commits

Author SHA1 Message Date
d79724b7e7 Optimized phasemask 2021-03-26 01:04:23 +01:00
d217a6b9f1 Optimized get_all_spin_singles 2021-03-26 00:26:31 +01:00
610304c37a Accelerate HF 2021-03-22 09:25:36 +01:00
1d148f84bb erf -> derf 2021-03-21 21:06:41 +01:00
2465b1b91d Comment to optimize DIIS 2021-03-21 10:26:03 +01:00
533413277d Simplified 2_RDM 2021-03-14 01:14:34 +01:00
d55acad33f libcap without gperf 2021-03-03 14:22:37 +01:00
ee9f4516b3 Fixing zmq bug 2021-03-02 14:27:22 +01:00
8c4e5a3b15 HF 2021-03-01 13:15:21 +01:00
4272bb73ae Fixed segfaults 2021-02-23 01:29:56 +01:00
4a044b02de Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev 2021-02-22 16:31:26 +01:00
871edfeae7 update_wf_of_psi_bilinear_matrix 2021-02-22 16:31:19 +01:00
801af11f1a Factor 2 in RDM 2021-02-22 13:14:31 +01:00
2036cb8ed4 Add 2-RDM defined on all MOs 2021-02-22 12:12:30 +01:00
6d4ed55229 Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev 2021-02-17 23:40:02 +01:00
2e463d634e Fix segfaults in zmq 2021-02-17 23:38:21 +01:00
9cce1a98e7 bump ocaml version 2021-02-15 13:37:33 +01:00
7560e2762d Fix bug with dominant_cfg 2021-02-13 16:20:03 +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
112473e242 Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev 2021-02-11 18:48:05 +01:00
fb07e986c9 Improving weights 2021-02-11 01:03:24 +01:00
4654843146 Added h_core_ri 2021-02-09 12:16:20 +01:00
1e3e94a33c Removed dependency of AO1 on AO2 2021-02-09 12:02:14 +01:00
3fec30e4d8 Fixed zmq 2021-01-30 00:30:44 +01:00
3d6a75ca42 Fixed comment 2021-01-25 22:55:27 +01:00
2785a7f4cd cfg->det 2021-01-25 22:47:43 +01:00
b21088af52 Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev 2021-01-25 10:25:15 +01:00
6e1c626f7e Fixed travis scripts 2021-01-25 10:24:49 +01:00
0ffc173b0b Fixed 2rdm compilation 2021-01-25 10:21:25 +01:00
7fa1637b91 Changed banned 2021-01-24 23:09:37 +01:00
6553b53d1d Restore Davidson task size 2021-01-24 11:30:49 +01:00
a441497098 d-16 threshold 2021-01-21 23:28:52 +01:00
9ea755c757 Binary search in det to configuration 2021-01-21 22:28:13 +01:00
7e4d08f51f Update Davidson parameters 2021-01-21 11:03:19 +01:00
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
ec9b50373a RELEASE_NOTES 2021-01-19 18:29:27 +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
Travis
b4fce4c594 Fixed gmp 2020-12-29 01:27:40 +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
b3e9c49514 Added RELEASE_NOTES.org 2020-12-15 23:52:17 +01:00