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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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51cff0d890
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Truncate wave function with -ndet flag of qp_edit
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2017-04-12 13:15:44 +02:00 |
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4715857b07
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Pseudo is read from resultsFile
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2017-04-11 16:47:16 +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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e00a631641
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Delay in zmq
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2017-04-10 16:25:45 +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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5261a572e7
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More ZMQ threads
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2017-04-07 18:58:08 +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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Thomas Applencourt
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a2eff07f97
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Fix #185 (Graphviz API / Python 2.6)
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2017-04-05 12:07:23 -05:00 |
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b9bda8dc27
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Introduced 'cc-pvtz | 1,H:sto-3g | 3,O:6-31g'
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2017-04-04 17:36:04 +02:00 |
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ea86e8f62b
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Introduced 'cc-pvtz | 1,H:sto-3g | 3,O:6-31g'
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2017-04-04 17:35:29 +02:00 |
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7c8506386f
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Same spin OK
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2017-04-02 16:42:32 +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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d8b5cd06a6
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Optimized get_spin_single_excitations
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2017-03-30 15:26:29 +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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loos
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f7da26ff09
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add DIIS algorithm for Roothaan-Hall SCF procedure
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2017-03-29 22:21:46 +02:00 |
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Emmanuel Giner
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65a7de3182
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minor modifs
mend
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2017-03-27 15:29:19 +02:00 |
|
Emmanuel Giner
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6e91ca9104
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minor modifs
mend
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2017-03-27 15:28:20 +02:00 |
|
Emmanuel Giner
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e6505dfb98
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Merge branch 'scemama-master'
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2017-03-27 15:15:56 +02:00 |
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Emmanuel Giner
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c289a410f7
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merged toto
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2017-03-27 15:15:46 +02:00 |
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b6ea2a8a45
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Working on promela
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2017-03-27 13:20:01 +02:00 |
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650a1a1956
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Integrals promela
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2017-03-26 23:43:48 +02:00 |
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f8da3159f0
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Merge branch 'master' of github.com:scemama/quantum_package
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2017-03-25 11:57:12 +01:00 |
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3d21999c7e
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ZMQ checks
|
2017-03-25 11:57:06 +01:00 |
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1ae57b97f8
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Temporary fix for parallel davdison
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2017-03-25 11:56:08 +01:00 |
|
Emmanuel Giner
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7fb1132b86
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strange things in MRPT
|
2017-03-24 22:49:59 +01:00 |
|
Emmanuel Giner
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3c9c51ad12
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merged
|
2017-03-24 22:32:52 +01:00 |
|
Emmanuel Giner
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89ae9650aa
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minor changes
|
2017-03-24 22:31:06 +01:00 |
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2cd4a513dc
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Accelerated Davidson MRCC
|
2017-03-23 15:41:27 +01:00 |
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05c88a79ba
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MRCC optimizations
|
2017-03-23 15:13:11 +01:00 |
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78198688ef
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Perturbative Triples
|
2017-03-23 14:48:21 +01:00 |
|
Emmanuel Giner
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11172c8439
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Minor changes
|
2017-03-20 17:27:23 +01:00 |
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57c5892d47
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Plumbing
|
2017-03-20 16:53:09 +01:00 |
|
Emmanuel Giner
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2c6cbbc30b
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Merge branch 'LCPQ-master'
|
2017-03-20 16:35:23 +01:00 |
|
Emmanuel Giner
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f188250b24
|
merged files
|
2017-03-20 16:34:57 +01:00 |
|
Emmanuel Giner
|
5ec072ea2d
|
med
|
2017-03-20 16:21:41 +01:00 |
|
Emmanuel Giner
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3b8239976a
|
minor modifs in FOBOCI
|
2017-03-20 16:21:00 +01:00 |
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767906a051
|
Localized MOs
|
2017-03-20 12:11:54 +01:00 |
|
|
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8703a06c4f
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Fixed pseudos
|
2017-03-17 19:05:30 +01:00 |
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99bcc9c04a
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Removed OpenMP in pseudos
|
2017-03-17 18:45:52 +01:00 |
|
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 |
|
Emmanuel Giner
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3426fdc10a
|
minor changes
|
2017-03-17 16:20:37 +01:00 |
|
Emmanuel Giner
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d93d28360f
|
added track_orb.irp.f
|
2017-03-17 16:17:34 +01:00 |
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010afbc4f6
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Perturbative triples deactivated
|
2017-03-17 12:17:05 +01:00 |
|
Emmanuel Giner
|
65fb9bce6e
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Merge branch 'master' of https://github.com/eginer/quantum_package
|
2017-03-17 11:50:43 +01:00 |
|
Emmanuel Giner
|
dd981ed4e9
|
Merge branch 'master' of https://github.com/eginer/quantum_package
|
2017-03-17 11:47:11 +01:00 |
|
Emmanuel Giner
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e8e7985429
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minor changes in plugins/FOBOCI/SC2_1h1p.irp.f
|
2017-03-17 11:46:43 +01:00 |
|
Emmanuel Giner
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ffb8338487
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added density.irp.f
|
2017-03-17 11:45:35 +01:00 |
|
Emmanuel Giner
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c5cc7e4d47
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New version of FOBOCI
|
2017-03-17 11:40:48 +01:00 |
|
