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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-07 22:13:38 +01:00
Commit Graph

501 Commits

Author SHA1 Message Date
871edfeae7 update_wf_of_psi_bilinear_matrix 2021-02-22 16:31:19 +01:00
2e463d634e Fix segfaults in zmq 2021-02-17 23:38:21 +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
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
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