quantum_package

LCPQ/quantum_package

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v0.5

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v1.0

v1.1

08ab6fab22 Fixed travis Anthony Scemama 2018-10-23 23:49:12 +0200
9b1fa6a2fe User's guide Anthony Scemama 2018-10-23 23:43:28 +0200
bc01ff40d7 User's guide Anthony Scemama 2018-10-23 23:37:51 +0200
8983614ed0 Fixed travis Anthony Scemama 2018-10-23 22:46:05 +0200
f9d4a0e647 Added requirements for RTD Anthony Scemama 2018-10-23 01:33:26 +0200
47d625df3b Doc: Started Programming Anthony Scemama 2018-10-23 01:19:44 +0200
1c6991b323 Doc: Benchmarks Anthony Scemama 2018-10-23 01:13:32 +0200
d40f7d1568 Forgot file Anthony Scemama 2018-10-22 23:35:05 +0200
ffed848fa1 References Anthony Scemama 2018-10-19 18:37:58 +0200
c5fa0bfa31 Added references Anthony Scemama 2018-10-19 18:19:24 +0200
bf0a68e9b1 Fixed travis Anthony Scemama 2018-10-19 17:34:51 +0200
db97464c1e Merge branch 'master' of github.com:scemama/quantum_package Anthony Scemama 2018-10-19 17:09:03 +0200
ff37982d15 A lot of cleaning Anthony Scemama 2018-10-19 16:33:58 +0200
d896285b73 Set theme jekyll-theme-modernist Anthony Scemama 2018-10-19 17:02:13 +0200
5b6067ea2f Cleaning plugins Anthony Scemama 2018-10-19 11:32:58 +0200
030ce60c31 Start writing documentation for ReadTheDocs. Anthony Scemama 2018-10-19 01:06:18 +0200
996bb68684 Conlict with python decorator package Anthony Scemama 2018-10-18 11:16:52 +0200
1e0597dfee Fixed masks in MRCC Anthony Scemama 2018-10-17 20:06:39 +0200
ec0db34ce5 OCaml version Anthony Scemama 2018-10-17 19:33:45 +0200
a289df5503 Updated OCaml Anthony Scemama 2018-10-17 19:27:58 +0200
bfa9fa8637 Cleaned one-electron integrals Anthony Scemama 2018-10-17 16:28:57 +0200
75790e6972 Fixed ao_overlap ezfio problem Anthony Scemama 2018-10-17 16:16:05 +0200
6566529ec4 1e integrals in EZFIO Anthony Scemama 2018-10-17 15:56:55 +0200
ee13470949 2RDM Anthony Scemama 2018-10-16 16:40:04 +0200
e2b4b1f58d Init lindex=0 Anthony Scemama 2018-10-15 19:04:05 +0200
fc01113383 Fixed quicksort openmp Anthony Scemama 2018-10-15 14:49:08 +0200
b3d17a6479 Fixed quicksort openmp Anthony Scemama 2018-10-15 12:16:21 +0200
22b9eb4fb9 Fixed bug related to ncache Anthony Scemama 2018-10-15 11:33:10 +0200
665ece19e5 Merge branch 'master' of github.com:scemama/quantum_package Anthony Scemama 2018-10-15 11:20:27 +0200
3a23f4933e FCIdump module updated from @eginer Anthony Scemama 2018-10-15 11:18:45 +0200
d72c1884a1 Monte Carlo runs in parallel Anthony Scemama 2018-10-13 11:48:46 +0200
a016472d46 MonteCarlo in parallel Anthony Scemama 2018-10-13 00:17:45 +0200
74858cb943 Added initiator tasks Anthony Scemama 2018-10-12 12:15:37 +0200
d717a9c138 Update alpha factory Anthony Scemama 2018-10-12 11:58:48 +0200
f08d29d1a9 Update alpha factory Anthony Scemama 2018-10-12 11:55:04 +0200
09c0de9054 Parallelism and static Anthony Scemama 2018-10-10 10:28:05 +0200
651fabe295 Updated shiftedbk slave Anthony Scemama 2018-10-07 20:23:22 +0200
8d5625b55d Merge branch 'master' of https://github.com/scemama/quantum_package Anthony Scemama 2018-10-05 23:05:04 +0200
fadb96856d Retry with zmq_abort Anthony Scemama 2018-10-05 22:44:15 +0200
2a54a2e449 Improved sort Anthony Scemama 2018-10-05 10:15:53 +0200
84db0e88ee Added README Anthony Scemama 2018-10-04 16:35:54 +0200
b1473c57c0 Fix travis Anthony Scemama 2018-10-04 16:13:16 +0200
71264bb8fe Merge branch 'master' of github.com:scemama/quantum_package Anthony Scemama 2018-10-04 16:12:33 +0200
62f60d049b Merge branch 'master' of github.com:scemama/quantum_package Anthony Scemama 2018-10-04 13:49:40 +0200
40149c7daf Improved parallel scaling of Davidson Anthony Scemama 2018-10-04 13:17:43 +0200
600512300c Improved parallel scaling of Davidson Anthony Scemama 2018-10-04 01:26:54 +0200
152ba01c17 Optimized Davidson Anthony Scemama 2018-10-04 00:29:30 +0200
c688c057a8 Better scaling of Davidson Anthony Scemama 2018-10-03 22:44:26 +0200
0a075913c1 openmp guided Anthony Scemama 2018-10-03 13:43:42 +0200
d3c74ae300 Removed extra diagonalization Anthony Scemama 2018-10-02 23:03:44 +0200
d2e3ed360c Pack tasks Anthony Scemama 2018-10-02 22:48:45 +0200
b6bcff1ba2 Accelerated selection Anthony Scemama 2018-10-02 18:15:45 +0200
271b004cfb Fixed parallel SBK Anthony Scemama 2018-10-02 14:50:37 +0200
64fd675e3b Merge branch 'master' of github.com:scemama/quantum_package Anthony Scemama 2018-09-30 22:40:46 +0200
4994e096cd Fragments Anthony Scemama 2018-09-30 22:40:34 +0200
189eb27cec Better fragmentation Anthony Scemama 2018-09-30 19:33:48 +0200
554664f8bb Fixed tests Anthony Scemama 2018-09-29 15:00:48 +0200
8e74682fc5 changed default PT2 error Anthony Scemama 2018-09-29 01:28:31 +0200
3c6e775291 Fixed tests Anthony Scemama 2018-09-29 01:03:25 +0200
4bd3c9e275 Fixed MRCC_ZMQ Anthony Scemama 2018-09-29 00:43:31 +0200
6de4260e17 MRCC fixed Anthony Scemama 2018-09-29 00:32:17 +0200
db10fcceeb Working on fix for MRCC but maybe broke ShiftedBk. Anthony Scemama 2018-09-28 19:21:55 +0200
26e51230a8 Merge branch 'master' of github.com:scemama/quantum_package Anthony Scemama 2018-09-28 09:09:39 +0200
5d6729e927 Working on mrcc Anthony Scemama 2018-09-28 09:09:27 +0200
67b300b5dd Merge branch 'thesis' of git://github.com/garniron/quantum_package Anthony Scemama 2018-09-27 14:51:39 +0200
65765b9261 to be cleaned - addition mrcc Yann Garniron 2018-09-27 14:32:41 +0200
1d6de29c46 removed debug Yann Garniron 2018-09-27 12:11:04 +0200
c8d64668d0 same as previous but including the files Yann Garniron 2018-09-27 12:08:36 +0200
e1c84a8b1c thesis-like mrcc Yann Garniron 2018-09-27 11:38:56 +0200
04d810ed6f Removed unused use Anthony Scemama 2018-09-26 18:40:23 +0200
f8855e37a1

Merge pull request #74 from garniron/thesis Anthony Scemama 2018-09-26 18:32:07 +0200
cfc37ea57c Merge github.com:scemama/quantum_package into thesis Yann Garniron 2018-09-26 18:12:49 +0200
d0a5e7d253 Removed prints Anthony Scemama 2018-09-26 16:39:57 +0200
118bdba3f9 Removed prints Anthony Scemama 2018-09-26 16:15:53 +0200
502fd9d1fd Fixed sBK Anthony Scemama 2018-09-26 15:53:54 +0200
7fc89d857e Type errors Anthony Scemama 2018-09-25 15:53:23 +0200
fb836d063e Bug Anthony Scemama 2018-09-25 12:49:47 +0200
4a48a6b94f Fixed shiftedBk Anthony Scemama 2018-09-25 09:49:33 +0200
2058af1af5 Memory control not needed on slaves Anthony Scemama 2018-09-23 22:27:41 +0200
5e19eb4aaa Fixed bug introduced in 98b2384d43 Anthony Scemama 2018-09-21 11:13:38 +0200
1139d31fbb size(kind=8) Anthony Scemama 2018-09-21 10:43:30 +0200
b529bf4f96 Merge branch 'master' of https://github.com/scemama/quantum_package Anthony Scemama 2018-09-21 10:05:11 +0200
98b2384d43 Optimized S2 Anthony Scemama 2018-09-21 10:02:55 +0200
d807a6e7e3 Merge branch 'master' of github.com:scemama/quantum_package Anthony Scemama 2018-09-21 08:50:22 +0200
4308fa9a1f Can diagonalize much larger spaces (ZMQ) Anthony Scemama 2018-09-19 15:52:13 +0200
a968003838 Merge lpqlx139:quantum_package Anthony Scemama 2018-09-19 12:42:34 +0200
b719eea821 Debug ZMQ Anthony Scemama 2018-09-19 12:36:48 +0200
e89d623be5 NOFT (#73) Pierre-Francois Loos 2018-09-19 10:08:07 +0200
47511da133 Wrong type Anthony Scemama 2018-09-19 09:52:40 +0200
9a77f8d342 Fixed broken selection introduced in f3e22a8 Anthony Scemama 2018-09-19 09:40:19 +0200
52b5283fe6 Minor changes Anthony Scemama 2018-09-19 09:25:32 +0200
f3e22a81f7 Improved parallel scaling Anthony Scemama 2018-09-18 00:03:39 +0200
df7d5cd117 Fixed multi-state efficiency Anthony Scemama 2018-09-17 15:15:25 +0200
fa7144ece6 Refinement of psi_generators Anthony Scemama 2018-09-17 14:43:39 +0200
0e0e8fb7b6 Fixed variable character string Anthony Scemama 2018-09-14 19:44:55 +0200
5c769d531c Fixed bug in truncate_wf Anthony Scemama 2018-09-14 19:07:55 +0200
b292a4e4e5 Truncate eigenfnuction of S^2 Anthony Scemama 2018-09-14 18:08:19 +0200
952a44c13b Cleaning Anthony Scemama 2018-09-14 16:59:56 +0200
0b64d752b7 Fixed too large stack Anthony Scemama 2018-09-14 16:23:25 +0200
06ffc784eb Fixed sBk Anthony Scemama 2018-09-14 15:45:38 +0200