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

170 Commits

Author SHA1 Message Date
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
1ca670e4b7 Cleaning 2018-03-21 22:48:02 +01:00
c5a00059f3 fixed 2018-03-21 19:43:49 +01:00
f10cec8191 Preparing 2018-03-21 18:59:00 +01:00
3d7ce23182 Introduced atomic_shell_pair_couples 2018-03-21 18:54:56 +01:00
5ed5d91a9d Introduced shell pair couples 2018-03-21 17:28:13 +01:00
29d568a47b Optimization 2018-03-21 10:59:22 +01:00
a50ffd83f8 List of shell pairs 2018-03-20 19:02:58 +01:00
d4e56ef443 Introducing AtomicShellPair.ml 2018-03-20 18:20:40 +01:00
0da6453453 Cleaning 2018-03-20 15:16:24 +01:00
5d73ec5144 ContractedAtomicShell 2018-03-20 14:11:31 +01:00
8aaf6da208 Documentation and printing 2018-03-16 00:23:47 +01:00
7cccb60549 ShellPair option 2018-03-15 19:35:10 +01:00
80f00debe8 Documentation 2018-03-15 19:11:59 +01:00
03c5d1d64a Introduced PrimitiveShellPair 2018-03-15 18:31:58 +01:00
cc3ae9b8a3 Pretty printers 2018-03-15 15:25:49 +01:00
79f45c4aa2 expo 2018-03-15 10:35:31 +01:00
99742b85ac AngularMomentum has + and - 2018-03-14 21:58:55 +01:00
e5da95100a Documentation in Basis/PrimitiveShell.mli 2018-03-14 21:55:38 +01:00
869e10fe6f Added prim in ContractedShell 2018-03-14 21:52:34 +01:00
6a62b28145 Primitive Shell 2018-03-14 16:22:08 +01:00
da68c4f187 --amend 2018-03-14 14:51:50 +01:00
c3287c6368 Cleaning ContractedShellPair 2018-03-14 14:39:22 +01:00
786b680f40 ContractedShell has now a hidden type 2018-03-13 18:56:28 +01:00
e54a5e034a Hash table for zkey_array 2018-03-13 18:24:00 +01:00