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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-23 04:43:45 +01:00
Commit Graph

509 Commits

Author SHA1 Message Date
46ce8a3c17 Fixed doc 2021-01-25 22:54:59 +01:00
f58e9c0127 Merge dev 2021-01-25 22:51:22 +01:00
2785a7f4cd cfg->det 2021-01-25 22:47:43 +01:00
091bc0e13c Merge branch 'dev' into csf 2021-01-25 18:41:48 +01:00
df6d2a73a4 Merge 2021-01-25 18:41:41 +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
6a10d02c19 Singly excited cfg 2021-01-15 00:07:59 +01:00
23f3850904 Added do_single_excitation_cfg, single-exc wrt cfg 2021-01-14 23:30:13 +01:00
bac477cf39 Added debug_cfg 2021-01-14 23:28:37 +01:00
07ceaa4eae Merge branch 'dev' into csf 2021-01-14 22:50:58 +01:00
8953f052b4 Accelerate H Psi when c_i=0 2021-01-04 22:15:46 +01:00
db8c0a33c5 Merge branch 'dev' into csf 2020-12-23 02:48:52 +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
a97ca302c7 Fixed svd 2020-12-23 02:45:20 +01:00
ffc909eb09 Fixing shiftedbk 2020-12-23 02:45:08 +01:00
fa2102c8d7 Moved selection_weight 2020-12-23 02:44:28 +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
e614511261 Sort CFG by seniority 2020-12-16 01:50:02 +01:00
c413f07691 Minor changes 2020-12-15 23:46:19 +01:00
957ae92776 Comments 2020-12-12 01:33:40 +01:00
434a8f11ec Merge branch 'dev' into csf 2020-12-11 00:14:00 +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
71126eed8a Merge branch 'dev' into csf 2020-12-08 23:19:08 +01:00
92ac2d2eea Reset Huckel guess 2020-12-08 23:18:47 +01:00
2bcd83fb07 Merge branch 'dev' into csf 2020-12-08 22:34:01 +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
b4b626042b Merge branch 'dev' into csf 2020-12-08 20:37:35 +01:00
008d1b9e8f Improved huckel guess 2020-12-08 20:37:20 +01:00
3713ca46ad Global Replacement of 'occupation pattern' with 'configuration' 2020-12-08 18:44:53 +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