|
|
9660eed87f
|
Preparing tests for Erf integrals
|
2020-03-26 16:24:41 +01:00 |
|
|
|
0462e19117
|
Removed duplicated code
|
2019-10-24 11:25:49 +02:00 |
|
|
|
72307bcec8
|
[@tailcall] statements
|
2019-09-10 18:39:14 +02:00 |
|
|
|
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 |
|
|
|
6d78d155f4
|
Added functor for Two-electron integrals
|
2019-03-08 17:47:58 +01:00 |
|
|
|
58e1be95e5
|
Parallelized FCI and 4idx
|
2019-03-02 18:50:12 +01:00 |
|
|
|
4452d445f5
|
Working on parallelism
|
2019-02-25 14:37:20 +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 |
|
|
|
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 |
|
|
|
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 |
|
|
|
57f8c0710c
|
Canonical orthogonalization OK in cart. TODO: spherical.
|
2018-05-28 19:58:40 +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 |
|
|
|
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 |
|
|
|
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 |
|
|
|
5d73ec5144
|
ContractedAtomicShell
|
2018-03-20 14:11:31 +01:00 |
|
|
|
7cccb60549
|
ShellPair option
|
2018-03-15 19:35:10 +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 |
|
|
|
47a85dec71
|
CLeaning Zkey
|
2018-02-25 01:40:12 +01:00 |
|
|
|
24d2eb7e47
|
Documentation
|
2018-02-25 00:53:09 +01:00 |
|
|
|
8918f49302
|
Documentation
|
2018-02-24 23:57:38 +01:00 |
|
|
|
e1da54cd67
|
Working on documenation
|
2018-02-23 18:41:30 +01:00 |
|
|
|
d7d018b3ea
|
Cleaning
|
2018-02-23 16:40:35 +01:00 |
|
|
|
738da438ea
|
Tuning
|
2018-02-23 15:02:23 +01:00 |
|
|
|
34edda6317
|
Working {x;y;z;tot}
|
2018-02-19 17:32:44 +01:00 |
|
|
|
5161cd8226
|
Updated keys by removing zarith
|
2018-02-14 19:23:23 +01:00 |
|
|
|
c430ad24c9
|
Clean
|
2018-02-14 18:08:43 +01:00 |
|
|
|
58d0e65b4e
|
Better vectorization
|
2018-02-11 00:05:56 +01:00 |
|
|
|
943dfa9935
|
Optimizations
|
2018-02-10 03:37:00 +01:00 |
|
|
|
9e9fe01f8d
|
Removed Mat and Vec
|
2018-02-10 01:53:41 +01:00 |
|
|
|
365735d111
|
Working on contraction
|
2018-02-09 20:18:53 +01:00 |
|
|
|
e148515f91
|
Optimized 0m
|
2018-02-09 02:01:26 +01:00 |
|
