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mirror of https://github.com/LCPQ/quantum_package synced 2024-12-27 06:43:48 +01:00
Commit Graph

3025 Commits

Author SHA1 Message Date
Yann Garniron
efd37a5adc removed useless parameter coef in mrcc_part_dress_1c 2017-11-21 15:10:52 +01:00
Yann Garniron
aec9872ccb removed delta_ij_cancel 2017-11-21 14:55:31 +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
Yann Garniron
eb5b802bfb merged mrcc_sto 2017-11-20 11:03:58 +01:00
Yann Garniron
e1fb8eded2 hardcoded and arbitrary target absolute error for mrcc_zmq 2017-11-20 10:56:04 +01:00
5b942e2db0 Memory leak fixed in 4idx 2017-11-17 11:41:47 +01:00
Yann Garniron
159b4ce498 checkpoints were triggered at wrong time 2017-11-07 15:04:12 +01:00
Yann Garniron
db5d329062 corrected small bias - better balanced checkpoints 2017-11-07 11:46:39 +01:00
Yann Garniron
19f3671775 checkpointed mrcc_zmq 2017-11-06 13:18:23 +01:00
Thomas Applencourt
06e4868d3d
Fix path
You should never modify the repo directly...
2017-10-31 15:49:59 -05:00
Thomas Applencourt
b0aad99429
Should fix #215 2017-10-31 15:41:55 -05:00
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
Yann Garniron
d84fbabb8d mrcc_zmq 2017-10-27 11:14:22 +02:00
Yann Garniron
2f2840ebb5 missing files....... 2017-10-23 09:57:33 +02:00
Yann Garniron
b5b333904f mrcc dressing on first column ; mrcc_stoch estimates energy from dressing 2017-10-23 09:56:38 +02:00
Thomas Applencourt
5006801b43 Merge pull request #214 from scemama/master
Bug in MO integrals cache fixed
2017-10-20 14:51:26 -05:00
80e5819658 Bug in MO cache 2017-10-20 16:08:41 +02:00
Yann Garniron
70543a965f delta_cancel was uninitialized 2017-10-18 15:10:15 +02:00
Yann Garniron
59976b6c58 experimental (not working) delta_cancel 2017-10-17 16:05:51 +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
Yann Garniron
8803659492 missing file... 2017-10-12 10:06:25 +02:00
Yann Garniron
df26d62868 experimental mrcc_sto 2017-10-12 10:05:27 +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