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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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9afc82c878
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Less pressure on qp_run when ading tasks
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2017-02-28 22:43:59 +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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0dea2e88c5
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Removed triangle
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2017-02-28 13:28:36 +01:00 |
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cc53cff932
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Print nb occ patterns
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2017-02-27 21:44:28 +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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6437b08cd4
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Fixed MRCC
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2017-02-27 20:30:56 +01:00 |
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97a7a48a83
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Fixed MRCC
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2017-02-27 20:29:15 +01:00 |
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1977e5b3c8
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Fixed MRCC
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2017-02-27 20:27:58 +01:00 |
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bfdda0b08a
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Added OcamlLex parser for messages
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2017-02-27 19:24:19 +01:00 |
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c9fe212503
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Merge branch 'master' of github.com:scemama/quantum_package
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2017-02-27 12:31:52 +01:00 |
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8b1d083de9
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Memory in Davidson
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2017-02-27 12:31:41 +01:00 |
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9d2c209c05
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target_pt2_ratio_cassd.irp.f
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2017-02-14 15:44:39 +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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233b82c58d
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Readme
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2017-02-10 23:49:33 +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 |
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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 |
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Yann Garniron
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3fd719ed7e
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fragmentation bug in selection.irp.f
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2017-02-10 19:52:44 +01:00 |
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9354d7f5f1
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Fixed many bugs
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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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67f8fc8e3e
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Parallelized make_s2_eigenfunction
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2017-02-09 20:32:00 +01:00 |
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3b935080b4
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Dummy read in integrals when restart
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2017-02-08 20:58:18 +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
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2017-02-01 21:52:37 +01:00 |
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ca6672c250
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Removed PUSH/PULL
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2017-02-01 21:46:20 +01:00 |
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5f2407ce22
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Fixed Travis warning
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2017-02-01 21:39:34 +01:00 |
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6ea3216b98
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Fixed MRCEPA0
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2017-02-01 21:07:26 +01:00 |
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d1507c937a
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Optimized selection
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2017-02-01 20:49:21 +01:00 |
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b6b8f7bcba
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Accelerated selection
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2017-02-01 18:57:20 +01:00 |
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1dfc8979be
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Reduced nb of tooth fillings
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2017-02-01 17:53:53 +01:00 |
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fe5f640346
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Corrected bug in pt2stoch
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2017-02-01 17:00:39 +01:00 |
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ca0f0732c2
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Corrected bug in pt2_find
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2017-02-01 16:35:47 +01:00 |
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832585a6ca
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Acceleration of pt2_find
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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
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2017-02-01 11:29:38 +01:00 |
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aac30f9b66
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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
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Corrected for use with new irpf90
|
2017-01-31 21:48:47 +01:00 |
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67fded7d18
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work on pt2 stoch
|
2017-01-30 20:15:28 +01:00 |
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097083db47
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Repaired selection
|
2017-01-30 09:38:04 +01:00 |
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b08ced8741
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Simplification
|
2017-01-25 18:52:44 +01:00 |
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9e73ed6b1c
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Efficient fragmentation
|
2017-01-25 17:42:25 +01:00 |
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27dd2420dd
|
Bugs+fragments
|
2017-01-25 16:24:02 +01:00 |
|
Yann Garniron
|
ca64c99c38
|
Merge branch 'master' of https://github.com/scemama/quantum_package
|
2017-01-18 16:06:48 +01:00 |
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9ef173e058
|
Amazing new things
|
2017-01-18 16:06:23 +01:00 |
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