|
|
334f165ff1
|
First MPI tests seem OK
|
2017-11-22 17:07:16 +01:00 |
|
|
|
6f68bc69e9
|
Final print
|
2017-11-22 16:23:56 +01:00 |
|
|
|
38831926db
|
Final print
|
2017-11-22 16:21:16 +01:00 |
|
|
|
66930be4c4
|
Print
|
2017-11-21 17:20:18 +01:00 |
|
|
|
32614df72b
|
Fixed multi-state
|
2017-11-21 15:52:16 +01:00 |
|
|
|
c63d4255d7
|
Added exrtapolation
|
2017-11-21 15:40:04 +01:00 |
|
|
|
cd3c13077a
|
Multi-state PT2
|
2017-11-21 14:53:32 +01:00 |
|
|
|
a290736145
|
Fixed PT2 stoch multistate
|
2017-11-21 10:43:38 +01:00 |
|
|
|
ca5f6efc93
|
Fixed print in Davdison
|
2017-11-21 09:24:39 +01:00 |
|
|
|
e0bd14a122
|
N_states saved with natorb
|
2017-11-20 15:48:36 +01:00 |
|
|
|
14eb5b4a42
|
Multi-state PT2 OK
|
2017-11-20 15:19:00 +01:00 |
|
|
|
31557a1180
|
Bohr possible in xyz
|
2017-11-20 12:25:12 +01:00 |
|
|
|
5b942e2db0
|
Memory leak fixed in 4idx
|
2017-11-17 11:41:47 +01:00 |
|
|
|
d83c9d3712
|
Fixed travis
|
2017-10-30 16:21:26 +01:00 |
|
|
|
8826ba9c2d
|
Fixed travis
|
2017-10-30 15:35:55 +01:00 |
|
|
|
c179484238
|
Cleaning
|
2017-10-30 12:26:23 +01:00 |
|
Emmanuel Giner
|
301b459f1b
|
Merge http://github.com/scemama/quantum_package
|
2017-10-27 12:21:45 +02:00 |
|
Emmanuel Giner
|
b447da300e
|
Modifs Manus
|
2017-10-27 12:20:00 +02:00 |
|
|
|
80e5819658
|
Bug in MO cache
|
2017-10-20 16:08:41 +02:00 |
|
|
|
8854eeb457
|
Fixed four-idx
|
2017-10-16 22:47:18 +02:00 |
|
|
|
7db4bf509b
|
Fixed tests
|
2017-10-16 18:28:54 +02:00 |
|
|
|
2685cc15eb
|
Strong typing
|
2017-10-16 18:09:10 +02:00 |
|
|
|
0ea730e6f0
|
Fixed four_index
|
2017-10-16 17:55:00 +02:00 |
|
|
|
c09713b4b4
|
Minor changes
|
2017-10-16 15:06:24 +02:00 |
|
|
|
27b8b4d736
|
Commented Remove_duplicates
|
2017-10-14 01:25:43 +02:00 |
|
|
|
a50663a77a
|
Working on four_idx_zmq
|
2017-10-13 21:10:53 +02:00 |
|
|
|
561ce296d2
|
Faster four idx transformation
|
2017-10-13 17:32:40 +02:00 |
|
|
|
24c4dddc2f
|
Aded densify_coefmatrix.irp.f
|
2017-10-09 15:29:58 +02:00 |
|
|
|
98191ae1ea
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2017-10-09 14:19:33 +02:00 |
|
|
|
06fc8cd8e1
|
Working on truncate_wf
|
2017-10-09 14:14:27 +02:00 |
|
|
|
026383b429
|
Fixed symlinks
|
2017-10-09 09:46:46 +02:00 |
|
|
|
e367abcd37
|
Merge branch 'master' of /export/home/garniron/quantum_package
|
2017-10-09 09:10:26 +02:00 |
|
|
|
7ac793cc52
|
Working on truncate_wf
|
2017-10-06 15:41:44 +02:00 |
|
Yann Garniron
|
b5750ed87b
|
not very efficient but working mrsc2
|
2017-10-06 13:05:57 +02:00 |
|
|
|
090525748a
|
Four index file missing
|
2017-10-05 19:08:39 +02:00 |
|
|
|
36bbd61c14
|
Forgot files in FourIdx
|
2017-10-05 18:52:09 +02:00 |
|
|
|
f8ee845825
|
Fixed Slater's Rules
|
2017-10-05 18:48:38 +02:00 |
|
|
|
574c4f1222
|
Four index transformation with DGEMM
|
2017-10-02 11:40:41 +02:00 |
|
|
|
1c58249f53
|
Integrated in main program
|
2017-10-02 11:40:36 +02:00 |
|
|
|
827e6933d4
|
Commit
|
2017-10-02 09:49:22 +02:00 |
|
|
|
9772a2b7d8
|
Four idx almost as fast n 4 cores
|
2017-09-28 02:25:11 +02:00 |
|
|
|
56609e4b3c
|
Almost as fast
|
2017-09-28 01:10:44 +02:00 |
|
|
|
6965ff1570
|
Symmetry OK
|
2017-09-27 23:13:44 +02:00 |
|
|
|
ccd4e67357
|
Symmetric transformation OK
|
2017-09-27 16:39:27 +02:00 |
|
|
|
08460ab6a4
|
Merge branch 'master' into develop
Conflicts:
.travis.yml
src/AO_Basis/aos.irp.f
|
2017-09-26 17:33:13 +02:00 |
|
|
|
2ac2853f5c
|
Four index
|
2017-09-26 15:17:45 +02:00 |
|
|
|
9e791e52d2
|
read_integrals
|
2017-09-26 14:54:18 +02:00 |
|
|
|
2f82cb4ad7
|
Merge branch 'feature/4idx' of lpqlx139:~/quantum_package
|
2017-09-26 09:25:41 +02:00 |
|
|
|
42c7cf31b7
|
Optimized DGEMM
|
2017-09-25 23:45:37 +02:00 |
|
|
|
63af3aa6a2
|
OpenMP
|
2017-09-25 22:34:56 +02:00 |
|
