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Commit Graph

134 Commits

Author SHA1 Message Date
11367c6ff7 Handle at_exit with Ctrl-C 2019-04-05 15:53:15 +02:00
ee98fbb33a Compressed integrals 2019-04-05 15:36:47 +02:00
0e34c3adca Separated 4, 3 and 2-idx integrals 2019-04-05 14:36:47 +02:00
a0b84249ec Accelerated direct FCI 2019-04-05 10:34:47 +02:00
e56e01197d Minor changes 2019-04-04 13:14:01 +02:00
1a4677dc19 4-idx node-only 2019-04-04 09:14:15 +02:00
5e399dac44 Accelerated direct FCI 2019-04-03 22:17:20 +02:00
43ee562711 Accelerated FCI 2019-04-03 18:46:59 +02:00
4de337619f FCI with direct davidson 2019-04-03 18:09:13 +02:00
f00a490b5e Split and join matrices 2019-04-02 14:34:37 +02:00
3c3b2f14ab Working on CI 2019-04-02 11:54:04 +02:00
4a6f23dcdd Added SharedMemory 2019-04-01 15:20:17 +02:00
33387b6c24 Memory mapped 4idx 2019-03-29 17:38:19 +01:00
69faafb6f7 FCIF12 OK for 2 electrons 2019-03-26 18:02:22 +01:00
0e34cde735 Generalized F12 2019-03-26 10:38:50 +01:00
97eacaba23 Generalized bitstrings 2019-03-26 01:20:17 +01:00
b28212a959 Added Bitstring 2019-03-25 19:28:38 +01:00
dc50c99b43 Introduced reference PT2 energy 2019-03-22 18:16:41 +01:00
e09a9011e4 F12-FCI maybe works 2019-03-22 00:34:00 +01:00
0d935ea354 Not working yet 2019-03-21 21:48:21 +01:00
a181c0ff7b F12 amplitudes programmed 2019-03-21 16:44:24 +01:00
7633f01746 Added conjugate-gradient 2019-03-21 16:32:41 +01:00
8e7107cfba Working on F12 2019-03-21 11:02:58 +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
98d213a0ad CAS+EN2 works for multiple determinants 2019-03-19 15:05:58 +01:00
ce49b45449 Reimplemented arbitrary space 2019-03-03 01:43:04 +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
bdb547c346 Cleaned RHF 2019-03-01 11:47:13 +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
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
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
47691d0a0a Determinant space OK 2019-02-20 19:43:16 +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
13921fef0a Single/Double excitation operators 2019-02-18 12:41:54 +01:00
e250864a19 Minor changes 2019-01-15 15:18:01 +01:00
883e369b4e Fixed 4-idx 2018-08-05 00:31:48 +02:00
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