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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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7af4c3705b
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Fixed travis
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2017-04-12 16:07:29 +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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a9f225ef89
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Added delay in ZMQ
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2017-04-10 16:43:17 +02:00 |
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c22289ece5
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Delay in zmq
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2017-04-10 16:21:35 +02:00 |
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386b83a2ae
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Reduced nb of threads
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2017-04-08 21:11:24 +02:00 |
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93f750d38f
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Fixed density matrix
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2017-04-07 18:01:57 +02:00 |
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f5903b960c
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Debug in davidson
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2017-04-01 00:14:09 +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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2cd4a513dc
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Accelerated Davidson MRCC
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2017-03-23 15:41:27 +01:00 |
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78198688ef
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Perturbative Triples
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2017-03-23 14:48:21 +01:00 |
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57c5892d47
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Plumbing
|
2017-03-20 16:53:09 +01:00 |
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767906a051
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Localized MOs
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2017-03-20 12:11:54 +01:00 |
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99bcc9c04a
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Removed OpenMP in pseudos
|
2017-03-17 18:45:52 +01:00 |
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010afbc4f6
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Perturbative triples deactivated
|
2017-03-17 12:17:05 +01:00 |
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abf9073a69
|
Fixed pt2 stoch print
|
2017-03-13 01:04:48 +01:00 |
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fce537fea9
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Introduced PT2stoch
|
2017-03-13 00:26:21 +01:00 |
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7c8201a950
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Added DDCI
|
2017-03-11 11:15:01 +01:00 |
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0aadde30a0
|
OMP atomic
|
2017-03-06 18:55:53 +01:00 |
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eccf1ca93b
|
Fixed MRCC
|
2017-03-06 13:25:06 +01:00 |
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61fd771687
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2017-03-06 13:20:07 +01:00 |
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2edaf7acd2
|
Corrected print norm in mrcc
|
2017-03-06 13:20:02 +01:00 |
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8459b325ee
|
Convergence mrcc
|
2017-03-06 13:18:53 +01:00 |
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9ae8a25ab0
|
Fixed stoch
|
2017-03-03 23:14:04 +01:00 |
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|
8da52b8f59
|
Fixed communications
|
2017-03-03 22:20:57 +01:00 |
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11932f5540
|
Fixed FCI_ZMQ
|
2017-03-03 12:02:21 +01:00 |
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8a5a671e31
|
Reduced error in MRCC
|
2017-03-03 10:41:55 +01:00 |
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feb9752ecb
|
Accelerated distributed Davidson
|
2017-03-01 01:19:17 +01:00 |
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ff05b13259
|
Update tasks
|
2017-02-28 14:46:32 +01:00 |
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af7032cf0a
|
Save wf after selection
|
2017-02-27 21:33:29 +01:00 |
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|
6437b08cd4
|
Fixed MRCC
|
2017-02-27 20:30:56 +01:00 |
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|
|
97a7a48a83
|
Fixed MRCC
|
2017-02-27 20:29:15 +01:00 |
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|
1977e5b3c8
|
Fixed MRCC
|
2017-02-27 20:27:58 +01:00 |
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|
|
c9fe212503
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2017-02-27 12:31:52 +01:00 |
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8b1d083de9
|
Memory in Davidson
|
2017-02-27 12:31:41 +01:00 |
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|
9d2c209c05
|
target_pt2_ratio_cassd.irp.f
|
2017-02-14 15:44:39 +01:00 |
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c390ee3266
|
Format in print
|
2017-02-13 00:04:03 +01:00 |
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|
da50bc6f72
|
Provide fragment count
|
2017-02-12 09:37:00 +01:00 |
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|
|
63130aa627
|
Fixed travis
|
2017-02-10 23:46:14 +01:00 |
|
Anthony Scemama
|
4ddd03bde2
|
Merge pull request #48 from garniron/master
fragmentation bug in selection.irp.f
|
2017-02-10 22:12:52 +01:00 |
|
Yann Garniron
|
3fd719ed7e
|
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 |
|
|
|
1bea2ef2d5
|
Fixed selection
|
2017-02-10 01:35:03 +01:00 |
|
|
|
92d7bbd57e
|
Fixed PT2 stoch: fragments broken
|
2017-02-10 00:50:37 +01:00 |
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|
|
9a7db910d9
|
Fixed distributed Davidson
|
2017-02-08 20:54:15 +01:00 |
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