|
|
a08d0ad220
|
Debug in push/pull
|
2017-05-10 22:09:53 +02:00 |
|
|
|
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 |
|
|
|
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 |
|
Anouar Benali
|
d4cb0b24a8
|
Fix Print
|
2017-04-21 10:30:34 -05:00 |
|
