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mirror of https://github.com/LCPQ/quantum_package synced 2024-12-23 12:56:14 +01:00
Commit Graph

2286 Commits

Author SHA1 Message Date
650a1a1956 Integrals promela 2017-03-26 23:43:48 +02:00
f8da3159f0 Merge branch 'master' of github.com:scemama/quantum_package 2017-03-25 11:57:12 +01:00
3d21999c7e ZMQ checks 2017-03-25 11:57:06 +01:00
1ae57b97f8 Temporary fix for parallel davdison 2017-03-25 11:56:08 +01:00
Emmanuel Giner
7fb1132b86 strange things in MRPT 2017-03-24 22:49:59 +01:00
Emmanuel Giner
3c9c51ad12 merged 2017-03-24 22:32:52 +01:00
Emmanuel Giner
89ae9650aa minor changes 2017-03-24 22:31:06 +01:00
2cd4a513dc Accelerated Davidson MRCC 2017-03-23 15:41:27 +01:00
05c88a79ba MRCC optimizations 2017-03-23 15:13:11 +01:00
78198688ef Perturbative Triples 2017-03-23 14:48:21 +01:00
Emmanuel Giner
11172c8439 Minor changes 2017-03-20 17:27:23 +01:00
57c5892d47 Plumbing 2017-03-20 16:53:09 +01:00
Emmanuel Giner
2c6cbbc30b Merge branch 'LCPQ-master' 2017-03-20 16:35:23 +01:00
Emmanuel Giner
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
3b8239976a minor modifs in FOBOCI 2017-03-20 16:21:00 +01:00
767906a051 Localized MOs 2017-03-20 12:11:54 +01:00
8703a06c4f Fixed pseudos 2017-03-17 19:05:30 +01:00
99bcc9c04a Removed OpenMP in pseudos 2017-03-17 18:45:52 +01:00
Emmanuel Giner
cf55bf8093 Merge branch 'master' of https://github.com/eginer/quantum_package 2017-03-17 16:23:03 +01:00
Emmanuel Giner
3426fdc10a minor changes 2017-03-17 16:20:37 +01:00
Emmanuel Giner
d93d28360f added track_orb.irp.f 2017-03-17 16:17:34 +01:00
010afbc4f6 Perturbative triples deactivated 2017-03-17 12:17:05 +01:00
Emmanuel Giner
65fb9bce6e 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
e8e7985429 minor changes in plugins/FOBOCI/SC2_1h1p.irp.f 2017-03-17 11:46:43 +01:00
Emmanuel Giner
ffb8338487 added density.irp.f 2017-03-17 11:45:35 +01:00
Emmanuel Giner
c5cc7e4d47 New version of FOBOCI 2017-03-17 11:40:48 +01:00
Emmanuel Giner
8885297493 Added SCF_density 2017-03-16 21:21:45 +01:00
Emmanuel Giner
a72b890b92 debugging FOBOCI 2017-03-16 21:21:27 +01:00
b4d6779d8c Super fast density matrix 2017-03-13 12:38:22 +01:00
7cb17e0a48 Super fast density matrix 2017-03-13 12:27:13 +01:00
abf9073a69 Fixed pt2 stoch print 2017-03-13 01:04:48 +01:00
fce537fea9 Introduced PT2stoch 2017-03-13 00:26:21 +01:00
7c8201a950 Added DDCI 2017-03-11 11:15:01 +01:00
0aadde30a0 OMP atomic 2017-03-06 18:55:53 +01:00
607164a4ac Merge branch 'master' of github.com:scemama/quantum_package 2017-03-06 18:46:13 +01:00
d01ed36a27 Fixed OCaml Address in use 2017-03-06 18:46:04 +01:00
b4395468a1 Optims davidson 2017-03-06 18:29:39 +01:00
a0736ce4e1 Fixed OCaml Address in use 2017-03-06 17:32:42 +01:00
eccf1ca93b Fixed MRCC 2017-03-06 13:25:06 +01:00
61fd771687 Merge branch 'master' of github.com:scemama/quantum_package 2017-03-06 13:20:07 +01:00
2edaf7acd2 Corrected print norm in mrcc 2017-03-06 13:20:02 +01:00
8459b325ee Convergence mrcc 2017-03-06 13:18:53 +01:00
9ae8a25ab0 Fixed stoch 2017-03-03 23:14:04 +01:00
8da52b8f59 Fixed communications 2017-03-03 22:20:57 +01:00
317ca2fbaa Fixed Distributed Davidson of a bitch 2017-03-03 12:15:49 +01:00
11932f5540 Fixed FCI_ZMQ 2017-03-03 12:02:21 +01:00
8a5a671e31 Reduced error in MRCC 2017-03-03 10:41:55 +01:00
feb9752ecb Accelerated distributed Davidson 2017-03-01 01:19:17 +01:00