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mirror of https://gitlab.com/scemama/QCaml.git synced 2024-12-22 20:33:36 +01:00
Commit Graph

62 Commits

Author SHA1 Message Date
e63bec19d1 Fixed expo_s and gamma 2019-03-25 15:47:44 +01:00
7fbab4236f F12 seems ok 2019-03-25 15:20:01 +01:00
075455fc9c Fixed bug in F12 integrals 2019-03-25 10:54:23 +01:00
e21aea2b16 Merged 2019-03-25 09:17:13 +01:00
48939ed7cf Fixed open shells CAS 2019-03-23 15:54:46 +01:00
0a6b8e30a4 Fixed f12 integrals 2019-03-23 14:54:59 +01:00
494b0a2e3c Searching bug in CAS+EN2 2019-03-23 01:06:38 +01:00
2735688efe Davidson F12CI OK 2019-03-22 23:42:35 +01:00
b40a9b8db8 Working n F12 2019-03-22 22:42:20 +01:00
29ddf41c0b F12 almost working 2019-03-22 19:15:59 +01:00
dc50c99b43 Introduced reference PT2 energy 2019-03-22 18:16:41 +01:00
e09a9011e4 F12-FCI maybe works 2019-03-22 00:34:00 +01:00
0d935ea354 Not working yet 2019-03-21 21:48:21 +01:00
a181c0ff7b F12 amplitudes programmed 2019-03-21 16:44:24 +01:00
8e7107cfba Working on F12 2019-03-21 11:02:58 +01:00
3874dd1d95 Moved 4-idx into FourIndex.mli 2019-03-21 00:44:10 +01:00
0bae2bc9d1 Parallelized PT2 2019-03-20 23:10:53 +01:00
4c5bade8fb CAS+EN2 in the presence of auxiliary basis OK 2019-03-20 19:18:36 +01:00
08e8b494ea Accelerated Haa 2019-03-19 19:07:55 +01:00
98d213a0ad CAS+EN2 works for multiple determinants 2019-03-19 15:05:58 +01:00
963441b434 CAS+EN OK for 1 det 2019-03-19 00:10:34 +01:00
e7780804bf CAS+EN OK 2019-03-18 23:38:01 +01:00
bf3ffb652d PT2 is not working yet 2019-03-18 19:17:15 +01:00
2c8a303e40 Added MP2 2019-03-18 12:41:32 +01:00
c9c039c2fe Improved Huckel guess 2019-03-05 00:55:08 +01:00
0f2285b557 Improved arbitrary space 2019-03-04 23:27:08 +01:00
53cdb6f528 Work in progress 2019-03-03 01:48:33 +01:00
ce49b45449 Reimplemented arbitrary space 2019-03-03 01:43:04 +01:00
cadfbb1eef Warn when nested parallel regions are found 2019-03-02 19:46:03 +01:00
58e1be95e5 Parallelized FCI and 4idx 2019-03-02 18:50:12 +01:00
59a51737e7 Reduced memory in fci 2019-03-02 17:05:15 +01:00
622650a280 Acceleration 2019-02-28 22:52:20 +01:00
61a237c444 Fixed typo 2019-02-28 22:37:09 +01:00
4e65d70a52 Improved parallel 2019-02-28 22:21:54 +01:00
ac45b0b0cb Cleaning 2019-02-28 19:37:54 +01:00
bb677d4f3a Accelerated CI 2019-02-28 19:03:01 +01:00
e1aafcbd32 spin fci 2019-02-28 16:55:50 +01:00
5afd6f8f82 Determinant stream 2019-02-28 14:25:57 +01:00
355aa9f166 Using less memory 2019-02-28 12:50:42 +01:00
a976bacfdf Davidson with sparse matrix 2019-02-28 12:34:07 +01:00
9a46fe36a4 Sparse vectors 2019-02-27 21:28:56 +01:00
1bff2c9fcc Davidson works 2019-02-27 14:56:59 +01:00
b83b23913e ROHF OK 2019-02-26 12:05:14 +01:00
4452d445f5 Working on parallelism 2019-02-25 14:37:20 +01:00
ecf61058f9 S2 is programmed in CI 2019-02-22 19:19:11 +01:00
f2794fa54e FCI OK 2019-02-22 00:18:32 +01:00
47691d0a0a Determinant space OK 2019-02-20 19:43:16 +01:00
e634e84e87 Spindet_space ok with frozen core 2019-02-20 18:28:03 +01:00
8454863e91 Cleaned simulation 2019-02-20 18:15:15 +01:00
b858e8a4b8 Added Anderson's algorithm 2019-02-19 17:36:07 +01:00