LCPQ
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QCaml
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Commit Graph

111 Commits

Author SHA1 Message Date
Anthony Scemama 7fbab4236f F12 seems ok 2019-03-25 15:20:01 +01:00
Anthony Scemama 075455fc9c Fixed bug in F12 integrals 2019-03-25 10:54:23 +01:00
Anthony Scemama e21aea2b16 Merged 2019-03-25 09:17:13 +01:00
Anthony Scemama 48939ed7cf Fixed open shells CAS 2019-03-23 15:54:46 +01:00
Anthony Scemama 0a6b8e30a4 Fixed f12 integrals 2019-03-23 14:54:59 +01:00
Anthony Scemama 494b0a2e3c Searching bug in CAS+EN2 2019-03-23 01:06:38 +01:00
Anthony Scemama 2735688efe Davidson F12CI OK 2019-03-22 23:42:35 +01:00
Anthony Scemama b40a9b8db8 Working n F12 2019-03-22 22:42:20 +01:00
Anthony Scemama 29ddf41c0b F12 almost working 2019-03-22 19:15:59 +01:00
Anthony Scemama dc50c99b43 Introduced reference PT2 energy 2019-03-22 18:16:41 +01:00
Anthony Scemama e09a9011e4 F12-FCI maybe works 2019-03-22 00:34:00 +01:00
Anthony Scemama 0d935ea354 Not working yet 2019-03-21 21:48:21 +01:00
Anthony Scemama a181c0ff7b F12 amplitudes programmed 2019-03-21 16:44:24 +01:00
Anthony Scemama 8e7107cfba Working on F12 2019-03-21 11:02:58 +01:00
Anthony Scemama 3874dd1d95 Moved 4-idx into FourIndex.mli 2019-03-21 00:44:10 +01:00
Anthony Scemama 0bae2bc9d1 Parallelized PT2 2019-03-20 23:10:53 +01:00
Anthony Scemama 4c5bade8fb CAS+EN2 in the presence of auxiliary basis OK 2019-03-20 19:18:36 +01:00
Anthony Scemama 08e8b494ea Accelerated Haa 2019-03-19 19:07:55 +01:00
Anthony Scemama 98d213a0ad CAS+EN2 works for multiple determinants 2019-03-19 15:05:58 +01:00
Anthony Scemama 963441b434 CAS+EN OK for 1 det 2019-03-19 00:10:34 +01:00
Anthony Scemama e7780804bf CAS+EN OK 2019-03-18 23:38:01 +01:00
Anthony Scemama bf3ffb652d PT2 is not working yet 2019-03-18 19:17:15 +01:00
Anthony Scemama 2c8a303e40 Added MP2 2019-03-18 12:41:32 +01:00
Anthony Scemama c9c039c2fe Improved Huckel guess 2019-03-05 00:55:08 +01:00
Anthony Scemama 0f2285b557 Improved arbitrary space 2019-03-04 23:27:08 +01:00
Anthony Scemama 53cdb6f528 Work in progress 2019-03-03 01:48:33 +01:00
Anthony Scemama ce49b45449 Reimplemented arbitrary space 2019-03-03 01:43:04 +01:00
Anthony Scemama cadfbb1eef Warn when nested parallel regions are found 2019-03-02 19:46:03 +01:00
Anthony Scemama 58e1be95e5 Parallelized FCI and 4idx 2019-03-02 18:50:12 +01:00
Anthony Scemama 59a51737e7 Reduced memory in fci 2019-03-02 17:05:15 +01:00
Anthony Scemama 622650a280 Acceleration 2019-02-28 22:52:20 +01:00
Anthony Scemama 61a237c444 Fixed typo 2019-02-28 22:37:09 +01:00
Anthony Scemama 4e65d70a52 Improved parallel 2019-02-28 22:21:54 +01:00
Anthony Scemama ac45b0b0cb Cleaning 2019-02-28 19:37:54 +01:00
Anthony Scemama bb677d4f3a Accelerated CI 2019-02-28 19:03:01 +01:00
Anthony Scemama e1aafcbd32 spin fci 2019-02-28 16:55:50 +01:00
Anthony Scemama 5afd6f8f82 Determinant stream 2019-02-28 14:25:57 +01:00
Anthony Scemama 355aa9f166 Using less memory 2019-02-28 12:50:42 +01:00
Anthony Scemama a976bacfdf Davidson with sparse matrix 2019-02-28 12:34:07 +01:00
Anthony Scemama 9a46fe36a4 Sparse vectors 2019-02-27 21:28:56 +01:00
Anthony Scemama 1bff2c9fcc Davidson works 2019-02-27 14:56:59 +01:00
Anthony Scemama b83b23913e ROHF OK 2019-02-26 12:05:14 +01:00
Anthony Scemama 4452d445f5 Working on parallelism 2019-02-25 14:37:20 +01:00
Anthony Scemama ecf61058f9 S2 is programmed in CI 2019-02-22 19:19:11 +01:00
Anthony Scemama f2794fa54e FCI OK 2019-02-22 00:18:32 +01:00
Anthony Scemama 47691d0a0a Determinant space OK 2019-02-20 19:43:16 +01:00
Anthony Scemama e634e84e87 Spindet_space ok with frozen core 2019-02-20 18:28:03 +01:00
Anthony Scemama 8454863e91 Cleaned simulation 2019-02-20 18:15:15 +01:00
Anthony Scemama b858e8a4b8 Added Anderson's algorithm 2019-02-19 17:36:07 +01:00
Anthony Scemama cc000f6bba Double excitations 2019-02-18 19:45:41 +01:00
Anthony Scemama f94f54e4d9 Single excitations 2019-02-18 15:39:26 +01:00
Anthony Scemama 13921fef0a Single/Double excitation operators 2019-02-18 12:41:54 +01:00
Anthony Scemama add68968b6 Double excitation operators 2019-02-16 11:05:38 +01:00
Anthony Scemama 1c5cca608f Single excitation operator 2019-02-16 10:36:56 +01:00
Anthony Scemama e34208f00f Documentation 2019-02-16 10:21:54 +01:00
Anthony Scemama 6711bc6b99 Fixed tests in determinants 2019-02-16 10:09:42 +01:00
Anthony Scemama 796c696a8a Working on determinants 2019-02-15 23:37:52 +01:00
Anthony Scemama 7dbbf1a352 Improved Spindeterminant 2019-02-15 23:11:37 +01:00
Anthony Scemama 13005634fb Creation/Annihilation operators 2019-02-15 16:25:47 +01:00
Anthony Scemama 5b0f7b1ce5 Working on determinants 2019-02-15 13:48:48 +01:00
Anthony Scemama 9ff27d2639 Added sign in determinants 2018-07-20 19:02:56 +02:00