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Commit Graph

3073 Commits

Author SHA1 Message Date
08ab6fab22 Fixed travis 2018-10-23 23:49:12 +02:00
9b1fa6a2fe User's guide 2018-10-23 23:43:28 +02:00
bc01ff40d7 User's guide 2018-10-23 23:37:51 +02:00
8983614ed0 Fixed travis 2018-10-23 22:46:05 +02:00
f9d4a0e647 Added requirements for RTD 2018-10-23 01:33:26 +02:00
47d625df3b Doc: Started Programming 2018-10-23 01:19:44 +02:00
1c6991b323 Doc: Benchmarks 2018-10-23 01:13:32 +02:00
d40f7d1568 Forgot file 2018-10-22 23:35:05 +02:00
ffed848fa1 References 2018-10-19 18:37:58 +02:00
c5fa0bfa31 Added references 2018-10-19 18:20:26 +02:00
bf0a68e9b1 Fixed travis 2018-10-19 17:43:12 +02:00
db97464c1e Merge branch 'master' of github.com:scemama/quantum_package 2018-10-19 17:09:03 +02:00
ff37982d15 A lot of cleaning 2018-10-19 17:08:38 +02:00
Anthony Scemama
d896285b73 Set theme jekyll-theme-modernist 2018-10-19 17:02:13 +02:00
5b6067ea2f Cleaning plugins 2018-10-19 11:32:58 +02:00
030ce60c31 Start writing documentation for ReadTheDocs. 2018-10-19 01:06:18 +02:00
996bb68684 Conlict with python decorator package 2018-10-18 11:16:52 +02:00
1e0597dfee Fixed masks in MRCC 2018-10-17 20:06:39 +02:00
ec0db34ce5 OCaml version 2018-10-17 19:33:45 +02:00
a289df5503 Updated OCaml 2018-10-17 19:27:58 +02:00
bfa9fa8637 Cleaned one-electron integrals 2018-10-17 18:51:41 +02:00
75790e6972 Fixed ao_overlap ezfio problem 2018-10-17 16:16:05 +02:00
6566529ec4 1e integrals in EZFIO 2018-10-17 15:56:55 +02:00
ee13470949 2RDM 2018-10-16 16:40:04 +02:00
e2b4b1f58d Init lindex=0 2018-10-15 19:04:05 +02:00
fc01113383 Fixed quicksort openmp 2018-10-15 14:49:08 +02:00
b3d17a6479 Fixed quicksort openmp 2018-10-15 12:16:21 +02:00
22b9eb4fb9 Fixed bug related to ncache 2018-10-15 11:33:10 +02:00
665ece19e5 Merge branch 'master' of github.com:scemama/quantum_package 2018-10-15 11:20:27 +02:00
3a23f4933e FCIdump module updated from @eginer 2018-10-15 11:18:45 +02:00
d72c1884a1 Monte Carlo runs in parallel 2018-10-13 11:48:46 +02:00
a016472d46 MonteCarlo in parallel 2018-10-13 00:17:45 +02:00
74858cb943 Added initiator tasks 2018-10-12 12:15:37 +02:00
d717a9c138 Update alpha factory 2018-10-12 11:58:48 +02:00
f08d29d1a9 Update alpha factory 2018-10-12 11:55:04 +02:00
09c0de9054 Parallelism and static 2018-10-10 10:28:05 +02:00
651fabe295 Updated shiftedbk slave 2018-10-07 20:23:22 +02:00
8d5625b55d Merge branch 'master' of https://github.com/scemama/quantum_package 2018-10-05 23:05:04 +02:00
fadb96856d Retry with zmq_abort 2018-10-05 22:44:15 +02:00
2a54a2e449 Improved sort 2018-10-05 10:15:53 +02:00
84db0e88ee Added README 2018-10-04 16:35:54 +02:00
b1473c57c0 Fix travis 2018-10-04 16:13:16 +02:00
71264bb8fe Merge branch 'master' of github.com:scemama/quantum_package 2018-10-04 16:12:33 +02:00
62f60d049b Merge branch 'master' of github.com:scemama/quantum_package 2018-10-04 13:49:40 +02:00
40149c7daf Improved parallel scaling of Davidson 2018-10-04 13:17:43 +02:00
600512300c Improved parallel scaling of Davidson 2018-10-04 01:35:24 +02:00
152ba01c17 Optimized Davidson 2018-10-04 00:29:30 +02:00
c688c057a8 Better scaling of Davidson 2018-10-03 22:44:26 +02:00
0a075913c1 openmp guided 2018-10-03 13:43:42 +02:00
d3c74ae300 Removed extra diagonalization 2018-10-02 23:03:44 +02:00