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Commit Graph

2493 Commits

Author SHA1 Message Date
7716ed24d1 Memory leak 2017-05-10 21:50:25 +02:00
60c4bac5ce Fixed segfault 2017-05-10 21:33:53 +02:00
b3e3e926a5 Fixed 2017-05-10 20:56:47 +02:00
e1b090b76b Fixed selection 2017-05-10 20:42:14 +02:00
859aa648fc Accelerated selection : no more O(N2) 2017-05-10 15:06:03 +02:00
Thomas Applencourt
9bc888729e Fix #194 2017-05-09 21:46:34 -05:00
Thomas Applencourt
5e2309246c Merge amazing pull request #193 from scemama/master
Improved Stochastic PT2
2017-05-09 21:39:58 -05:00
a1367c13bc Merge branch 'LCPQ-master' 2017-05-10 01:35:03 +02:00
ed7aeac2f6 Cleaned PT2 stoch 2017-05-10 01:34:29 +02:00
Anthony Scemama
0dc83e7f0e Merge pull request #192 from TApplencourt/master
Add stuff useful for PBC support
2017-05-10 01:33:50 +02:00
500bf757e3 Introduced Abort Keyword 2017-05-10 00:04:34 +02:00
ff20894479 Simplified PT2 stoch 2017-05-09 23:26:27 +02:00
cbafcb5f55 Restored PUSH/PULL 2017-05-09 21:34:01 +02:00
92832b8ed6 Fixed pt2 stoch 2017-05-09 21:21:16 +02:00
04e1a90c6a PT2 stoch fixed, new algo teeth 2017-05-09 19:17:07 +02:00
3897f1f154 Fixed PT2 stoch 2017-05-09 17:55:15 +02:00
016402350f Print seconds in PT2 stoch 2017-05-09 15:45:13 +02:00
TApplencourt
7a455d8fd6 Add plugings to read the Molecular integrals 2017-05-08 16:38:51 +00:00
TApplencourt
414aa32463 Add Read / Write for Nuclear Repulsion (usefull for PBC) 2017-05-08 16:27:29 +00:00
4cfe1cbefc Merge branch 'master' of github.com:scemama/quantum_package 2017-05-05 16:11:24 +02:00
172d38a04e Using 50 comb teeth in pt2 stoch 2017-05-05 16:11:11 +02:00
85deec25a8 Merge branch 'master' of github.com:scemama/quantum_package 2017-05-05 16:03:57 +02:00
f9b9b9a876 Fixed tests 2017-05-05 15:54:08 +02:00
78fe5aeda6 Reduced deterministic set in pt2 stoch 2017-05-05 15:24:04 +02:00
49b413f486 Fixed PT2 stoch 2017-05-05 15:08:51 +02:00
8171f921df Merge branch 'master' of github.com:scemama/quantum_package 2017-05-05 11:33:01 +02:00
4a043229b7 Killed sort bottleneck in selection 2017-05-05 11:32:17 +02:00
7f32fab829 Added quicksort 2017-05-05 10:21:31 +02:00
7ddeb37e92 Merge branch 'master' of github.com:scemama/quantum_package 2017-05-05 00:20:09 +02:00
73ce5610b3 heap sort 2017-05-05 00:19:33 +02:00
f84b64bb7f Adjusted send/receive buffers 2017-05-04 23:36:10 +02:00
e0812d4b41 Removed IPC 2017-05-04 15:51:33 +02:00
b82bbdab73 Added JM-MRPT2 program 2017-05-04 09:54:07 +02:00
ed18b3a103 Fixed Travis 2017-05-03 22:32:17 +02:00
ce10c5052c Travis bug 2017-05-03 21:15:54 +02:00
8288437ae6 Improved CASSD and FCI 2017-05-03 19:23:12 +02:00
c62302002e Promela model 2017-05-02 22:53:59 +02:00
ff5f7d98c0 Merge branch 'master' of github.com:scemama/quantum_package 2017-05-02 16:46:38 +02:00
592f978e62 Fixed bugs with correlation_energy_ratio 2017-05-02 16:46:31 +02:00
be00409eaf Fixed minor bugs 2017-05-02 16:43:55 +02:00
2454862cb0 Working on print in pt2 stoch 2017-04-24 18:20:45 +02:00
Thomas Applencourt
cd4ea7dd54 Merge pull request #191 from scemama/master
Cleaned correlation_energy_ratio_max
2017-04-21 16:40:49 -05:00
963097e5d6 Merge 2017-04-21 23:33:35 +02:00
6fc08e610d Forgot file 2017-04-21 23:18:09 +02:00
23d7794109 Cleaned correlation_energy_ratio_max 2017-04-21 23:14:38 +02:00
Anthony Scemama
4dd50301f1 Merge Anouar (#53)
* Fix THE QMCPACK Determinant print

* Add correlation_energy_ratio_max as an exit criterion

* Fix Print

* Fix ENDIF

*  Fix comment
2017-04-21 22:34:25 +02:00
Thomas Applencourt
19b58fd31b Merge pull request #190 from anbenali/master
Fix comment
2017-04-21 14:23:17 -05:00
Anouar Benali
ae141f6634 Fix comment 2017-04-21 12:24:56 -05:00
Thomas Applencourt
c42f9a5e8b Merge pull request #189 from anbenali/master
Fix THE QMCPACK Determinant print
2017-04-21 11:20:02 -05:00
Anouar Benali
5de188d963 Fix ENDIF 2017-04-21 10:51:53 -05:00