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QCaml
mirror of https://gitlab.com/scemama/QCaml.git
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419 Commits 3 Branches 0 Tags 14 MiB
Commit Graph

35 Commits

Author SHA1 Message Date
Anthony Scemama 581897a08e Parallelization in f12 2020-01-13 18:01:47 +01:00
Anthony Scemama 61ac91e572 Added frozen-core option to run 2020-01-13 11:39:40 +01:00
Anthony Scemama e493eb28cd Share memory for f12 arrays 2020-01-13 10:54:08 +01:00
Anthony Scemama a20ec08125 Implemented fast f12 in native code 2020-01-12 00:00:01 +01:00
Anthony Scemama c0080617ab Fixed bytecode C binding 2019-12-03 12:25:31 +01:00
Anthony Scemama a03cf66eab Working on nb 2019-12-03 09:13:57 +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 61ba79ee59 Added three-e contrbutions 2019-11-04 23:51:47 +01:00
Anthony Scemama 286bcaba5a Cleaned code 2019-10-14 14:16:28 +02:00
Anthony Scemama dd98ac29fc FCIF12 OK 2019-10-10 02:01:17 +02:00
Anthony Scemama 8b49ac8f77 Dressed integrals in F12 2019-10-03 16:58:15 +02:00
Anthony Scemama 72307bcec8 [@tailcall] statements 2019-09-10 18:39:14 +02:00
Anthony Scemama 48939ed7cf Fixed open shells CAS 2019-03-23 15:54:46 +01:00
Anthony Scemama 3874dd1d95 Moved 4-idx into FourIndex.mli 2019-03-21 00:44:10 +01:00
Anthony Scemama 0bae2bc9d1 Parallelized PT2 2019-03-20 23:10:53 +01:00
Anthony Scemama 4c5bade8fb CAS+EN2 in the presence of auxiliary basis OK 2019-03-20 19:18:36 +01:00
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 b72a1e251e Added Hartree-Fock guess with projection 2019-03-04 19:01:54 +01:00
Anthony Scemama 58e1be95e5 Parallelized FCI and 4idx 2019-03-02 18:50:12 +01:00
Anthony Scemama 6e68eef645 A lot of cleaning in HF 2019-03-01 21:56:46 +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 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 883e369b4e Fixed 4-idx 2018-08-05 00:31:48 +02:00
Anthony Scemama 9ff27d2639 Added sign in determinants 2018-07-20 19:02:56 +02:00
Anthony Scemama 4f41af9e31 Four-idx transformation 2018-07-20 16:10:20 +02:00