10
1
mirror of https://gitlab.com/scemama/QCaml.git synced 2024-10-31 19:23:40 +01:00
Commit Graph

432 Commits

Author SHA1 Message Date
8bfee5f8cf Cleaned TwoElectronRRVectorized.ml 2019-03-12 13:48:55 +01:00
db00f8e27f Cleaning in TwoElectronRR.ml 2019-03-12 13:23:26 +01:00
236655808f Merge branch 'master' of gitlab.com:scemama/QCaml 2019-03-08 17:48:13 +01:00
6d78d155f4 Added functor for Two-electron integrals 2019-03-08 17:47:58 +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
0f2285b557 Improved arbitrary space 2019-03-04 23:27:08 +01:00
b72a1e251e Added Hartree-Fock guess with projection 2019-03-04 19:01:54 +01:00
53cdb6f528 Work in progress 2019-03-03 01:48:33 +01:00
ce49b45449 Reimplemented arbitrary space 2019-03-03 01:43:04 +01:00
cadfbb1eef Warn when nested parallel regions are found 2019-03-02 19:46:03 +01:00
58e1be95e5 Parallelized FCI and 4idx 2019-03-02 18:50:12 +01:00
59a51737e7 Reduced memory in fci 2019-03-02 17:05:15 +01:00
5540db632c Fixed Farm 2019-03-02 16:48:35 +01:00
6e68eef645 A lot of cleaning in HF 2019-03-01 21:56:46 +01:00
4b9e2016aa Some cleaning 2019-03-01 11:50:48 +01:00
bdb547c346 Cleaned RHF 2019-03-01 11:47:13 +01:00
622650a280 Acceleration 2019-02-28 22:52:20 +01:00
61a237c444 Fixed typo 2019-02-28 22:37:09 +01:00
4e65d70a52 Improved parallel 2019-02-28 22:21:54 +01:00
ac45b0b0cb Cleaning 2019-02-28 19:37:54 +01:00
bb677d4f3a Accelerated CI 2019-02-28 19:03:01 +01:00
e1aafcbd32 spin fci 2019-02-28 16:55:50 +01:00
04caf1930c n_state 2019-02-28 16:08:28 +01:00
7a44c8bf64 Improved sparse vectors 2019-02-28 15:50:00 +01:00
5afd6f8f82 Determinant stream 2019-02-28 14:25:57 +01:00
355aa9f166 Using less memory 2019-02-28 12:50:42 +01:00
a976bacfdf Davidson with sparse matrix 2019-02-28 12:34:07 +01:00
c5a16d0765 matrix vector product OK 2019-02-28 12:08:28 +01:00
3de8e31a18 Sparse matrix products OK 2019-02-28 00:03:18 +01:00
2f28baf125 Sparse matrix product OK 2019-02-27 23:54:53 +01:00
9a46fe36a4 Sparse vectors 2019-02-27 21:28:56 +01:00
1bff2c9fcc Davidson works 2019-02-27 14:56:59 +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
61c380f31e Added Command_line module 2019-02-25 14:36:59 +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
cc000f6bba Double excitations 2019-02-18 19:45:41 +01:00
f94f54e4d9 Single excitations 2019-02-18 15:39:26 +01:00
13921fef0a Single/Double excitation operators 2019-02-18 12:41:54 +01:00
add68968b6 Double excitation operators 2019-02-16 11:05:38 +01:00
1c5cca608f Single excitation operator 2019-02-16 10:36:56 +01:00
e34208f00f Documentation 2019-02-16 10:21:54 +01:00