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ca4ad5687b
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Parallelized psi_energy
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2017-05-17 21:23:03 +02:00 |
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be733d8f12
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Fixed Davdison slave
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2017-05-17 09:23:16 +02:00 |
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Thomas Applencourt
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cebf1594af
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Merge pull request #195 from scemama/master
Fixed u0Hu0
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2017-05-16 10:15:42 -05:00 |
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e1dbd6795d
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Fixed for new IRPF90
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2017-05-16 16:58:24 +02:00 |
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05df6784da
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Conditional compiling for ZMQ_PUSH
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2017-05-16 16:31:35 +02:00 |
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ae4d564839
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Added assert flag for travis
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2017-05-16 15:54:34 +02:00 |
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3d51dde718
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ASSERT Fixed
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2017-05-16 15:32:48 +02:00 |
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c06a4c2ecd
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Fixed u0Hu0
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2017-05-16 10:42:14 +02:00 |
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767074ab95
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Added runtime checks
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2017-05-16 09:17:16 +02:00 |
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1c3d8f6a09
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Fixed bug in u0Hu0
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2017-05-15 12:33:41 +02:00 |
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bdd1985ded
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Commented out sqrt(N) algorithm
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2017-05-11 17:28:27 +02:00 |
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7801c57de9
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Fixed bug in selection
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2017-05-11 10:56:33 +02:00 |
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2a6b86d0ac
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Fixes previous commit
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2017-05-10 22:11:42 +02:00 |
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a08d0ad220
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Debug in push/pull
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2017-05-10 22:09:53 +02:00 |
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7716ed24d1
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Memory leak
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2017-05-10 21:50:25 +02:00 |
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60c4bac5ce
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Fixed segfault
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2017-05-10 21:33:53 +02:00 |
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b3e3e926a5
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Fixed
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2017-05-10 20:56:47 +02:00 |
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e1b090b76b
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Fixed selection
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2017-05-10 20:42:14 +02:00 |
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859aa648fc
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Accelerated selection : no more O(N2)
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2017-05-10 15:06:03 +02:00 |
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Thomas Applencourt
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9bc888729e
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Fix #194
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2017-05-09 21:46:34 -05:00 |
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Thomas Applencourt
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5e2309246c
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Merge amazing pull request #193 from scemama/master
Improved Stochastic PT2
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2017-05-09 21:39:58 -05:00 |
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a1367c13bc
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Merge branch 'LCPQ-master'
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2017-05-10 01:35:03 +02:00 |
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ed7aeac2f6
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Cleaned PT2 stoch
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2017-05-10 01:34:29 +02:00 |
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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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