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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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Emmanuel Giner
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11172c8439
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Minor changes
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2017-03-20 17:27:23 +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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Emmanuel Giner
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2c6cbbc30b
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Merge branch 'LCPQ-master'
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2017-03-20 16:35:23 +01:00 |
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Emmanuel Giner
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f188250b24
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merged files
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2017-03-20 16:34:57 +01:00 |
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Emmanuel Giner
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5ec072ea2d
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med
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2017-03-20 16:21:41 +01:00 |
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Emmanuel Giner
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3b8239976a
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minor modifs in FOBOCI
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2017-03-20 16:21:00 +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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Emmanuel Giner
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cf55bf8093
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Merge branch 'master' of https://github.com/eginer/quantum_package
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2017-03-17 16:23:03 +01:00 |
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Emmanuel Giner
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3426fdc10a
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minor changes
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2017-03-17 16:20:37 +01:00 |
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Emmanuel Giner
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d93d28360f
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added track_orb.irp.f
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2017-03-17 16:17:34 +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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Emmanuel Giner
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65fb9bce6e
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Merge branch 'master' of https://github.com/eginer/quantum_package
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2017-03-17 11:50:43 +01:00 |
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Emmanuel Giner
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dd981ed4e9
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Merge branch 'master' of https://github.com/eginer/quantum_package
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2017-03-17 11:47:11 +01:00 |
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Emmanuel Giner
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e8e7985429
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minor changes in plugins/FOBOCI/SC2_1h1p.irp.f
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2017-03-17 11:46:43 +01:00 |
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Emmanuel Giner
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ffb8338487
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added density.irp.f
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2017-03-17 11:45:35 +01:00 |
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Emmanuel Giner
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c5cc7e4d47
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New version of FOBOCI
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2017-03-17 11:40:48 +01:00 |
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Emmanuel Giner
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8885297493
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Added SCF_density
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2017-03-16 21:21:45 +01:00 |
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Emmanuel Giner
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a72b890b92
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debugging FOBOCI
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2017-03-16 21:21:27 +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
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2017-03-03 12:02:21 +01:00 |
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8a5a671e31
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Reduced error in MRCC
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2017-03-03 10:41:55 +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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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
|
2017-02-27 20:29:15 +01:00 |
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1977e5b3c8
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Fixed MRCC
|
2017-02-27 20:27:58 +01:00 |
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