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QCaml
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37 Commits

Author SHA1 Message Date
Anthony Scemama 1ff2505f03 Removed Schwartz screening 2020-09-25 16:00:20 +02:00
Anthony Scemama 0094b36c86 Changed sign of exchange matrix 2020-04-20 02:06:49 +02:00
Anthony Scemama 9660eed87f Preparing tests for Erf integrals 2020-03-26 16:24:41 +01:00
Anthony Scemama be8b2d8b2b Fixed DIIS 2019-12-05 15:10:14 +01:00
Anthony Scemama acb2314be4 Adapt for Notebooks 2019-12-02 14:58:48 +01:00
Anthony Scemama bb8654b17c Debugging 2019-11-20 16:42:28 +01:00
Anthony Scemama 08e41378dd Rephasing 2019-11-14 10:58:57 +01:00
Anthony Scemama 72307bcec8 [@tailcall] statements 2019-09-10 18:39:14 +02:00
Anthony Scemama e7780804bf CAS+EN OK 2019-03-18 23:38:01 +01:00
Anthony Scemama 2c8a303e40 Added MP2 2019-03-18 12:41:32 +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 b72a1e251e Added Hartree-Fock guess with projection 2019-03-04 19:01:54 +01:00
Anthony Scemama 6e68eef645 A lot of cleaning in HF 2019-03-01 21:56:46 +01:00
Anthony Scemama bdb547c346 Cleaned RHF 2019-03-01 11:47:13 +01:00
Anthony Scemama 9a46fe36a4 Sparse vectors 2019-02-27 21:28:56 +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 47691d0a0a Determinant space OK 2019-02-20 19:43:16 +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 4f41af9e31 Four-idx transformation 2018-07-20 16:10:20 +02:00
Anthony Scemama 955f9d014b Added tests for AOBasis 2018-07-05 00:39:44 +02:00
Anthony Scemama 125e5dac4c Introduced Alcotest 2018-07-04 20:24:57 +02:00
Anthony Scemama 4dec632e5a Introduced difference of Fock matrices for SCF convergence 2018-07-04 19:23:19 +02:00
Anthony Scemama 871cb2b6d8 Accelerated SCF 2018-07-04 18:42:26 +02:00
Anthony Scemama 26bcd62db4 Added small_core function 2018-07-04 18:08:38 +02:00
Anthony Scemama f94a5ac268 Nuclei for T2 2018-06-29 16:04:40 +02:00
Anthony Scemama 8ded68a447 Added stream in Four_idx 2018-06-28 14:43:24 +02:00
Anthony Scemama e4a3e1da97 Fixed overflow in Boys function 2018-06-27 13:13:59 +02:00
Anthony Scemama c1a53f40e8 Added MatrixOnBasis 2018-06-13 19:03:42 +02:00
Anthony Scemama 9e5933f0d0 Introduced AOBasis 2018-06-13 17:49:58 +02:00
Anthony Scemama 63f0b379de Accelerated FourIdxStorage 2018-06-01 10:26:22 +02:00
Anthony Scemama 15390759f9 Accelerated RHF 2018-05-31 18:50:34 +02:00
Anthony Scemama e81a48dc73 Huckel guess and DIIS OK 2018-05-31 17:48:54 +02:00
Anthony Scemama 3482e02695 Working on DIIS 2018-05-31 16:46:45 +02:00