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mirror of https://gitlab.com/scemama/QCaml.git synced 2024-10-31 19:23:40 +01:00
Commit Graph

34 Commits

Author SHA1 Message Date
be8b2d8b2b Fixed DIIS 2019-12-05 15:10:14 +01:00
acb2314be4 Adapt for Notebooks 2019-12-02 14:58:48 +01:00
bb8654b17c Debugging 2019-11-20 16:42:28 +01:00
08e41378dd Rephasing 2019-11-14 10:58:57 +01:00
72307bcec8 [@tailcall] statements 2019-09-10 18:39:14 +02:00
e7780804bf CAS+EN OK 2019-03-18 23:38:01 +01:00
2c8a303e40 Added MP2 2019-03-18 12:41:32 +01:00
aec8128889 Better guess 2019-03-05 01:12:13 +01:00
c9c039c2fe Improved Huckel guess 2019-03-05 00:55:08 +01:00
b72a1e251e Added Hartree-Fock guess with projection 2019-03-04 19:01:54 +01:00
6e68eef645 A lot of cleaning in HF 2019-03-01 21:56:46 +01:00
bdb547c346 Cleaned RHF 2019-03-01 11:47:13 +01:00
9a46fe36a4 Sparse vectors 2019-02-27 21:28:56 +01:00
56e146f790 Open-shell FCI OK 2019-02-26 12:47:23 +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
47691d0a0a Determinant space OK 2019-02-20 19:43:16 +01:00
ccb4967993 Cleaned AO Basis 2019-02-20 18:24:44 +01:00
8454863e91 Cleaned simulation 2019-02-20 18:15:15 +01:00
4f41af9e31 Four-idx transformation 2018-07-20 16:10:20 +02:00
955f9d014b Added tests for AOBasis 2018-07-05 00:39:44 +02:00
125e5dac4c Introduced Alcotest 2018-07-04 20:24:57 +02:00
4dec632e5a Introduced difference of Fock matrices for SCF convergence 2018-07-04 19:23:19 +02:00
871cb2b6d8 Accelerated SCF 2018-07-04 18:42:26 +02:00
26bcd62db4 Added small_core function 2018-07-04 18:08:38 +02:00
f94a5ac268 Nuclei for T2 2018-06-29 16:04:40 +02:00
8ded68a447 Added stream in Four_idx 2018-06-28 14:43:24 +02:00
e4a3e1da97 Fixed overflow in Boys function 2018-06-27 13:13:59 +02:00
c1a53f40e8 Added MatrixOnBasis 2018-06-13 19:03:42 +02:00
9e5933f0d0 Introduced AOBasis 2018-06-13 17:49:58 +02:00
63f0b379de Accelerated FourIdxStorage 2018-06-01 10:26:22 +02:00
15390759f9 Accelerated RHF 2018-05-31 18:50:34 +02:00
e81a48dc73 Huckel guess and DIIS OK 2018-05-31 17:48:54 +02:00
3482e02695 Working on DIIS 2018-05-31 16:46:45 +02:00