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mirror of https://gitlab.com/scemama/QCaml.git synced 2024-06-26 15:12:05 +02:00
Commit Graph

22 Commits

Author SHA1 Message Date
48939ed7cf Fixed open shells CAS 2019-03-23 15:54:46 +01:00
3874dd1d95 Moved 4-idx into FourIndex.mli 2019-03-21 00:44:10 +01:00
0bae2bc9d1 Parallelized PT2 2019-03-20 23:10:53 +01:00
4c5bade8fb CAS+EN2 in the presence of auxiliary basis OK 2019-03-20 19:18:36 +01:00
e7780804bf CAS+EN OK 2019-03-18 23:38:01 +01:00
2c8a303e40 Added MP2 2019-03-18 12:41:32 +01:00
b72a1e251e Added Hartree-Fock guess with projection 2019-03-04 19:01:54 +01:00
58e1be95e5 Parallelized FCI and 4idx 2019-03-02 18:50:12 +01:00
6e68eef645 A lot of cleaning in HF 2019-03-01 21:56:46 +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
ecf61058f9 S2 is programmed in CI 2019-02-22 19:19:11 +01:00
f2794fa54e FCI OK 2019-02-22 00:18:32 +01:00
47691d0a0a Determinant space OK 2019-02-20 19:43:16 +01:00
e634e84e87 Spindet_space ok with frozen core 2019-02-20 18:28:03 +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
b858e8a4b8 Added Anderson's algorithm 2019-02-19 17:36:07 +01:00
883e369b4e Fixed 4-idx 2018-08-05 00:31:48 +02:00
9ff27d2639 Added sign in determinants 2018-07-20 19:02:56 +02:00
4f41af9e31 Four-idx transformation 2018-07-20 16:10:20 +02:00