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mirror of https://gitlab.com/scemama/QCaml.git synced 2024-11-15 02:23:39 +01:00
Commit Graph

41 Commits

Author SHA1 Message Date
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
cc000f6bba Double excitations 2019-02-18 19:45:41 +01:00
f94f54e4d9 Single excitations 2019-02-18 15:39:26 +01:00
13921fef0a Single/Double excitation operators 2019-02-18 12:41:54 +01:00
add68968b6 Double excitation operators 2019-02-16 11:05:38 +01:00
1c5cca608f Single excitation operator 2019-02-16 10:36:56 +01:00
e34208f00f Documentation 2019-02-16 10:21:54 +01:00
6711bc6b99 Fixed tests in determinants 2019-02-16 10:09:42 +01:00
796c696a8a Working on determinants 2019-02-15 23:37:52 +01:00
7dbbf1a352 Improved Spindeterminant 2019-02-15 23:11:37 +01:00
13005634fb Creation/Annihilation operators 2019-02-15 16:25:47 +01:00
5b0f7b1ce5 Working on determinants 2019-02-15 13:48:48 +01:00
9ff27d2639 Added sign in determinants 2018-07-20 19:02:56 +02:00