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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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05c88a79ba
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MRCC optimizations
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2017-03-23 15:13:11 +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
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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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8703a06c4f
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Fixed pseudos
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2017-03-17 19:05:30 +01:00 |
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99bcc9c04a
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Removed OpenMP in pseudos
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2017-03-17 18:45:52 +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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b4d6779d8c
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Super fast density matrix
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2017-03-13 12:38:22 +01:00 |
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7cb17e0a48
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Super fast density matrix
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2017-03-13 12:27:13 +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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7c8201a950
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Added DDCI
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2017-03-11 11:15:01 +01:00 |
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0aadde30a0
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OMP atomic
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2017-03-06 18:55:53 +01:00 |
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607164a4ac
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Merge branch 'master' of github.com:scemama/quantum_package
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2017-03-06 18:46:13 +01:00 |
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d01ed36a27
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Fixed OCaml Address in use
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2017-03-06 18:46:04 +01:00 |
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b4395468a1
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Optims davidson
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2017-03-06 18:29:39 +01:00 |
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a0736ce4e1
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Fixed OCaml Address in use
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2017-03-06 17:32:42 +01:00 |
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eccf1ca93b
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Fixed MRCC
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2017-03-06 13:25:06 +01:00 |
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61fd771687
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Merge branch 'master' of github.com:scemama/quantum_package
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2017-03-06 13:20:07 +01:00 |
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2edaf7acd2
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Corrected print norm in mrcc
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2017-03-06 13:20:02 +01:00 |
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8459b325ee
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Convergence mrcc
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2017-03-06 13:18:53 +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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317ca2fbaa
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Fixed Distributed Davidson of a bitch
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2017-03-03 12:15:49 +01:00 |
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11932f5540
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Fixed FCI_ZMQ
|
2017-03-03 12:02:21 +01:00 |
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8a5a671e31
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Reduced error in MRCC
|
2017-03-03 10:41:55 +01:00 |
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feb9752ecb
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Accelerated distributed Davidson
|
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
|
2017-02-28 13:28:36 +01:00 |
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cc53cff932
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Print nb occ patterns
|
2017-02-27 21:44:28 +01:00 |
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af7032cf0a
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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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bfdda0b08a
|
Added OcamlLex parser for messages
|
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
|
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
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Provide fragment count
|
2017-02-12 09:37:00 +01:00 |
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233b82c58d
|
Readme
|
2017-02-10 23:49:33 +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 |
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1bea2ef2d5
|
Fixed selection
|
2017-02-10 01:35:03 +01:00 |
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92d7bbd57e
|
Fixed PT2 stoch: fragments broken
|
2017-02-10 00:50:37 +01:00 |
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67f8fc8e3e
|
Parallelized make_s2_eigenfunction
|
2017-02-09 20:32:00 +01:00 |
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