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QCaml
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419 Commits

Author SHA1 Message Date
Anthony Scemama 5540db632c Fixed Farm 2019-03-02 16:48:35 +01:00
Anthony Scemama 6e68eef645 A lot of cleaning in HF 2019-03-01 21:56:46 +01:00
Anthony Scemama 4b9e2016aa Some cleaning 2019-03-01 11:50:48 +01:00
Anthony Scemama bdb547c346 Cleaned RHF 2019-03-01 11:47:13 +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 04caf1930c n_state 2019-02-28 16:08:28 +01:00
Anthony Scemama 7a44c8bf64 Improved sparse vectors 2019-02-28 15:50:00 +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 c5a16d0765 matrix vector product OK 2019-02-28 12:08:28 +01:00
Anthony Scemama 3de8e31a18 Sparse matrix products OK 2019-02-28 00:03:18 +01:00
Anthony Scemama 2f28baf125 Sparse matrix product OK 2019-02-27 23:54:53 +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 56e146f790 Open-shell FCI OK 2019-02-26 12:47:23 +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 61c380f31e Added Command_line module 2019-02-25 14:36:59 +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 ccb4967993 Cleaned AO Basis 2019-02-20 18:24:44 +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 c8c00e1cf9 Fixed makefile for doc 2019-02-15 11:08:10 +01:00
Anthony Scemama de9ed73735 Merge olympe.calmip.univ-toulouse.fr:/users/p18005/scemama/tmpdir/QCaml 2019-01-15 15:18:22 +01:00
Anthony Scemama e250864a19 Minor changes 2019-01-15 15:18:01 +01:00
Anthony Scemama a194a1d61f Choosing MPI or not at configuration 2019-01-15 15:17:34 +01:00
Anthony Scemama 881db3a586 Better load balancing 2018-10-23 16:11:15 +02:00
Anthony Scemama 56c8737019 Optimized parallel ERI 2018-10-23 14:37:02 +02:00
Anthony Scemama 1d4560418e Hartree-Fock is parallel 2018-10-23 13:39:06 +02:00
Anthony Scemama 60b4bc6713 Ordering is preserved 2018-10-22 19:10:38 +02:00