Anthony Scemama
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0dc83e7f0e
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Merge pull request #192 from TApplencourt/master
Add stuff useful for PBC support
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2017-05-10 01:33:50 +02:00 |
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500bf757e3
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Introduced Abort Keyword
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2017-05-10 00:04:34 +02:00 |
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ff20894479
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Simplified PT2 stoch
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2017-05-09 23:26:27 +02:00 |
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cbafcb5f55
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Restored PUSH/PULL
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2017-05-09 21:34:01 +02:00 |
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92832b8ed6
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Fixed pt2 stoch
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2017-05-09 21:21:16 +02:00 |
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04e1a90c6a
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PT2 stoch fixed, new algo teeth
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2017-05-09 19:17:07 +02:00 |
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3897f1f154
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Fixed PT2 stoch
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2017-05-09 17:55:15 +02:00 |
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016402350f
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Print seconds in PT2 stoch
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2017-05-09 15:45:13 +02:00 |
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TApplencourt
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7a455d8fd6
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Add plugings to read the Molecular integrals
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2017-05-08 16:38:51 +00:00 |
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TApplencourt
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414aa32463
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Add Read / Write for Nuclear Repulsion (usefull for PBC)
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2017-05-08 16:27:29 +00:00 |
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4cfe1cbefc
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Merge branch 'master' of github.com:scemama/quantum_package
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2017-05-05 16:11:24 +02:00 |
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172d38a04e
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Using 50 comb teeth in pt2 stoch
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2017-05-05 16:11:11 +02:00 |
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85deec25a8
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Merge branch 'master' of github.com:scemama/quantum_package
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2017-05-05 16:03:57 +02:00 |
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f9b9b9a876
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Fixed tests
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2017-05-05 15:54:08 +02:00 |
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78fe5aeda6
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Reduced deterministic set in pt2 stoch
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2017-05-05 15:24:04 +02:00 |
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49b413f486
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Fixed PT2 stoch
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2017-05-05 15:08:51 +02:00 |
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8171f921df
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Merge branch 'master' of github.com:scemama/quantum_package
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2017-05-05 11:33:01 +02:00 |
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4a043229b7
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Killed sort bottleneck in selection
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2017-05-05 11:32:17 +02:00 |
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7f32fab829
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Added quicksort
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2017-05-05 10:21:31 +02:00 |
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7ddeb37e92
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Merge branch 'master' of github.com:scemama/quantum_package
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2017-05-05 00:20:09 +02:00 |
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73ce5610b3
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heap sort
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2017-05-05 00:19:33 +02:00 |
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f84b64bb7f
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Adjusted send/receive buffers
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2017-05-04 23:36:10 +02:00 |
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e0812d4b41
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Removed IPC
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2017-05-04 15:51:33 +02:00 |
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b82bbdab73
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Added JM-MRPT2 program
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2017-05-04 09:54:07 +02:00 |
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ed18b3a103
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Fixed Travis
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2017-05-03 22:32:17 +02:00 |
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ce10c5052c
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Travis bug
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2017-05-03 21:15:54 +02:00 |
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8288437ae6
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Improved CASSD and FCI
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2017-05-03 19:23:12 +02:00 |
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c62302002e
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Promela model
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2017-05-02 22:53:59 +02:00 |
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ff5f7d98c0
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Merge branch 'master' of github.com:scemama/quantum_package
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2017-05-02 16:46:38 +02:00 |
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592f978e62
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Fixed bugs with correlation_energy_ratio
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2017-05-02 16:46:31 +02:00 |
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be00409eaf
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Fixed minor bugs
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2017-05-02 16:43:55 +02:00 |
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2454862cb0
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Working on print in pt2 stoch
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2017-04-24 18:20:45 +02:00 |
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Thomas Applencourt
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cd4ea7dd54
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Merge pull request #191 from scemama/master
Cleaned correlation_energy_ratio_max
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2017-04-21 16:40:49 -05:00 |
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963097e5d6
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Merge
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2017-04-21 23:33:35 +02:00 |
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6fc08e610d
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Forgot file
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2017-04-21 23:18:09 +02:00 |
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23d7794109
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Cleaned correlation_energy_ratio_max
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2017-04-21 23:14:38 +02:00 |
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Anthony Scemama
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4dd50301f1
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Merge Anouar (#53)
* Fix THE QMCPACK Determinant print
* Add correlation_energy_ratio_max as an exit criterion
* Fix Print
* Fix ENDIF
* Fix comment
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2017-04-21 22:34:25 +02:00 |
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Thomas Applencourt
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19b58fd31b
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Merge pull request #190 from anbenali/master
Fix comment
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2017-04-21 14:23:17 -05:00 |
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Anouar Benali
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ae141f6634
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Fix comment
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2017-04-21 12:24:56 -05:00 |
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Thomas Applencourt
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c42f9a5e8b
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Merge pull request #189 from anbenali/master
Fix THE QMCPACK Determinant print
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2017-04-21 11:20:02 -05:00 |
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Anouar Benali
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5de188d963
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Fix ENDIF
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2017-04-21 10:51:53 -05:00 |
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Anouar Benali
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d4cb0b24a8
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Fix Print
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2017-04-21 10:30:34 -05:00 |
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Anouar Benali
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b79ff2ee6b
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Add correlation_energy_ratio_max as an exit criterion
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2017-04-21 10:16:20 -05:00 |
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Anouar Benali
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068d9d5542
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Fix THE QMCPACK Determinant print
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2017-04-21 09:44:26 -05:00 |
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Anthony Scemama
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35e15da890
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Merge pull request #187 from scemama/master
Accelerated Davidson
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2017-04-20 19:28:17 +02:00 |
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9e32c9250e
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Merge branch 'LCPQ-master'
Conflicts:
scripts/module/module_handler.py
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2017-04-20 19:20:09 +02:00 |
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98f3692f4c
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Merged scemama-master
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2017-04-20 19:18:16 +02:00 |
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6882c915d8
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Cleaning
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2017-04-20 19:02:46 +02:00 |
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c9cf03479a
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Merge some changes
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2017-04-20 18:38:31 +02:00 |
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20f2fff7b2
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Merge scemama
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2017-04-20 18:04:51 +02:00 |
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