LCPQ
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QCaml
mirror of https://gitlab.com/scemama/QCaml.git
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486 Commits 3 Branches 0 Tags 14 MiB
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486 Commits

Author SHA1 Message Date
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 bb0b52f4ea F12 integrals 2019-03-13 22:02:08 +01:00
Anthony Scemama 56839c3332 Added Zero_m_parameters 2019-03-12 14:07:59 +01:00
Anthony Scemama 8bfee5f8cf Cleaned TwoElectronRRVectorized.ml 2019-03-12 13:48:55 +01:00
Anthony Scemama db00f8e27f Cleaning in TwoElectronRR.ml 2019-03-12 13:23:26 +01:00
Anthony Scemama 236655808f Merge branch 'master' of gitlab.com:scemama/QCaml 2019-03-08 17:48:13 +01:00
Anthony Scemama 6d78d155f4 Added functor for Two-electron integrals 2019-03-08 17:47:58 +01:00
Anthony Scemama aec8128889 Better guess 2019-03-05 01:12:13 +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 b72a1e251e Added Hartree-Fock guess with projection 2019-03-04 19:01:54 +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 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