madgal
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86750d788b
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Updated NEEDED_CHILDREN_MODULES
Updated to include FCI_Iteration for saving info
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2017-06-13 11:07:05 -05:00 |
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madgal
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947354366c
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Plugin for saving info at each iteration
At each iteration saves the number of determinants, energy, pt2 correction, and energy+pt2
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2017-06-13 11:01:04 -05:00 |
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madgal
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1e0f38e5e3
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Ezfio configuration for installation
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2017-06-13 10:59:58 -05:00 |
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madgal
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c928d26ffe
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The children modules
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2017-06-13 10:59:22 -05:00 |
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Thomas Applencourt
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d533eb50c1
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Fix Read Integral (#197)
* Fix read_integrals
* Fix mo_mono_ints
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2017-06-08 21:30:39 +02:00 |
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Thomas Applencourt
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84299807f1
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Merge pull request #196 from scemama/master
Better parallel scaling
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2017-05-18 09:34:13 -05:00 |
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ce623221cd
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Reduced stask size
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2017-05-18 15:05:36 +02:00 |
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ea70831a90
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Fixed assert
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2017-05-18 14:36:06 +02:00 |
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625decb5ed
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Set HWM to 1 in ZMQ
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2017-05-18 14:11:22 +02:00 |
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5e920a33d1
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Reduced memory
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2017-05-18 11:35:01 +02:00 |
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ef5f905afc
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Dissymmetrized u0Hu0: less memory and communication
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2017-05-18 11:25:00 +02:00 |
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ef07f9bc8e
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Merge branch 'master' of github.com:scemama/quantum_package
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2017-05-17 22:49:19 +02:00 |
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be8c3b3c4c
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Fixed davidson slave
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2017-05-17 22:49:15 +02:00 |
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b236949b9c
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Fixed density_matrix
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2017-05-17 22:48:24 +02:00 |
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7855e4c07b
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Distributed davidson for >100k dets
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2017-05-17 21:28:34 +02:00 |
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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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