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mirror of https://gitlab.com/scemama/QCaml.git synced 2024-12-22 20:33:36 +01:00
Commit Graph

194 Commits

Author SHA1 Message Date
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
99f5fe0aef F12 matrix built as a stream 2019-03-25 16:50:36 +01:00
e63bec19d1 Fixed expo_s and gamma 2019-03-25 15:47:44 +01:00
7fbab4236f F12 seems ok 2019-03-25 15:20:01 +01:00
075455fc9c Fixed bug in F12 integrals 2019-03-25 10:54:23 +01:00
e21aea2b16 Merged 2019-03-25 09:17:13 +01:00
0a6b8e30a4 Fixed f12 integrals 2019-03-23 14:54:59 +01:00
3874dd1d95 Moved 4-idx into FourIndex.mli 2019-03-21 00:44:10 +01:00
4c5bade8fb CAS+EN2 in the presence of auxiliary basis OK 2019-03-20 19:18:36 +01:00
98d213a0ad CAS+EN2 works for multiple determinants 2019-03-19 15:05:58 +01:00
bb0b52f4ea F12 integrals 2019-03-13 22:02:08 +01:00
56839c3332 Added Zero_m_parameters 2019-03-12 14:07:59 +01:00
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
6d78d155f4 Added functor for Two-electron integrals 2019-03-08 17:47:58 +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
56e146f790 Open-shell FCI OK 2019-02-26 12:47:23 +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
de9ed73735 Merge olympe.calmip.univ-toulouse.fr:/users/p18005/scemama/tmpdir/QCaml 2019-01-15 15:18:22 +01:00
e250864a19 Minor changes 2019-01-15 15:18:01 +01:00
a194a1d61f Choosing MPI or not at configuration 2019-01-15 15:17:34 +01:00
881db3a586 Better load balancing 2018-10-23 16:11:15 +02:00
56c8737019 Optimized parallel ERI 2018-10-23 14:37:02 +02:00
1d4560418e Hartree-Fock is parallel 2018-10-23 13:39:06 +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
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
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
d954d5ecdb Parallel integrals with Parmap and Zmq 2018-06-01 14:42:47 +02:00
7c7e79285a Parallel integrals with Parmap and Zmq 2018-06-01 14:34:28 +02:00
25b3c41c50 Documentation 2018-05-30 09:46:57 +02:00
45d0c546ad Spherical works 2018-05-30 01:15:45 +02:00
57f8c0710c Canonical orthogonalization OK in cart. TODO: spherical. 2018-05-28 19:58:40 +02:00
17c9aef254 Opam package 2018-03-28 01:50:19 +02:00
f4f31db614 Changed integral storage to Float32 2018-03-27 19:32:37 +02:00
b5b6010bbf Introduced ShellPairCouples in ERI 2018-03-27 19:26:32 +02:00
f186b6ef1b Cleaning in ERI 2018-03-27 16:42:01 +02:00
ab7abda328 Cleaning in ERI 2018-03-27 16:31:44 +02:00
b5b3e1fc98 Added ERI type 2018-03-26 19:15:09 +02:00
031408f5ab Added ERI.mli 2018-03-26 16:47:08 +02:00
0715f56eaf Corrected ordering 2018-03-22 00:51:34 +01:00
0face5817e More functional 2018-03-22 00:29:14 +01:00
69b1e10f00 Merge lpqlx139:/home/scemama/QCaml 2018-03-21 22:57:14 +01:00