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6d30e194b8
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working on davidson
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2017-04-13 20:04:35 +02:00 |
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e0183e998c
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Fixed CASSD
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2017-04-12 20:23:04 +02:00 |
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11aeaa91c7
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Removed integer*2
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2017-04-12 19:50:56 +02:00 |
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1d6593a288
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pedantic changes
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2017-04-12 19:29:21 +02:00 |
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1f96871534
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Fixed memory bugs
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2017-04-12 18:44:20 +02:00 |
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4103b1d3e1
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Bug in pt2 stoch
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2017-04-12 15:32:02 +02:00 |
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ae7b7024de
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Corrcted output in pt2_stoch
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2017-04-12 15:11:47 +02:00 |
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174144f357
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pt2_stoch
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2017-04-12 15:08:41 +02:00 |
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d89cbacca5
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Compiles with gfortran
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2017-04-12 15:05:48 +02:00 |
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06efe7ca16
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Added -state option to qp_edit
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2017-04-12 14:46:12 +02:00 |
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60164de0c0
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Accelerated selection
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2017-03-30 01:13:27 +02:00 |
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3d21999c7e
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ZMQ checks
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2017-03-25 11:57:06 +01:00 |
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57c5892d47
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Plumbing
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2017-03-20 16:53:09 +01:00 |
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010afbc4f6
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Perturbative triples deactivated
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2017-03-17 12:17:05 +01:00 |
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abf9073a69
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Fixed pt2 stoch print
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2017-03-13 01:04:48 +01:00 |
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fce537fea9
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Introduced PT2stoch
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2017-03-13 00:26:21 +01:00 |
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9ae8a25ab0
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Fixed stoch
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2017-03-03 23:14:04 +01:00 |
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8da52b8f59
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Fixed communications
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2017-03-03 22:20:57 +01:00 |
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11932f5540
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Fixed FCI_ZMQ
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2017-03-03 12:02:21 +01:00 |
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feb9752ecb
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Accelerated distributed Davidson
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2017-03-01 01:19:17 +01:00 |
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ff05b13259
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Update tasks
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2017-02-28 14:46:32 +01:00 |
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af7032cf0a
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Save wf after selection
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2017-02-27 21:33:29 +01:00 |
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c390ee3266
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Format in print
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2017-02-13 00:04:03 +01:00 |
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da50bc6f72
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Provide fragment count
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2017-02-12 09:37:00 +01:00 |
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63130aa627
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Fixed travis
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2017-02-10 23:46:14 +01:00 |
|
Anthony Scemama
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4ddd03bde2
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Merge pull request #48 from garniron/master
fragmentation bug in selection.irp.f
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2017-02-10 22:12:52 +01:00 |
|
Yann Garniron
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3fd719ed7e
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fragmentation bug in selection.irp.f
|
2017-02-10 19:52:44 +01:00 |
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9354d7f5f1
|
Fixed many bugs
|
2017-02-10 03:24:12 +01:00 |
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1bea2ef2d5
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Fixed selection
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2017-02-10 01:35:03 +01:00 |
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92d7bbd57e
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Fixed PT2 stoch: fragments broken
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2017-02-10 00:50:37 +01:00 |
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9a7db910d9
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Fixed distributed Davidson
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2017-02-08 20:54:15 +01:00 |
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20edbbd777
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More frequent teeth updates
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2017-02-01 22:25:27 +01:00 |
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245a2a90ed
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Fixed Travis
|
2017-02-01 21:52:37 +01:00 |
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5f2407ce22
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Fixed Travis warning
|
2017-02-01 21:39:34 +01:00 |
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d1507c937a
|
Optimized selection
|
2017-02-01 20:49:21 +01:00 |
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b6b8f7bcba
|
Accelerated selection
|
2017-02-01 18:57:20 +01:00 |
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1dfc8979be
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Reduced nb of tooth fillings
|
2017-02-01 17:53:53 +01:00 |
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fe5f640346
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Corrected bug in pt2stoch
|
2017-02-01 17:00:39 +01:00 |
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ca0f0732c2
|
Corrected bug in pt2_find
|
2017-02-01 16:35:47 +01:00 |
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832585a6ca
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Acceleration of pt2_find
|
2017-02-01 15:17:50 +01:00 |
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848fda1836
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Fixed n_core
|
2017-02-01 14:15:18 +01:00 |
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17386004bd
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Acceleration of pt2_find
|
2017-02-01 14:06:57 +01:00 |
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3bbc3980c5
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Corrected bug in pt2stoch
|
2017-02-01 11:39:59 +01:00 |
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f56246b456
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2017-02-01 11:29:38 +01:00 |
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aac30f9b66
|
Removed PUSH/PULL
|
2017-02-01 11:29:17 +01:00 |
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edc3cde211
|
Corrected bug in PT2
|
2017-01-31 21:52:31 +01:00 |
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cdd59910ff
|
Corrected for use with new irpf90
|
2017-01-31 21:48:47 +01:00 |
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67fded7d18
|
work on pt2 stoch
|
2017-01-30 20:15:28 +01:00 |
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097083db47
|
Repaired selection
|
2017-01-30 09:38:04 +01:00 |
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b08ced8741
|
Simplification
|
2017-01-25 18:52:44 +01:00 |
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