|
99bcc9c04a
|
Removed OpenMP in pseudos
|
2017-03-17 18:45:52 +01:00 |
|
|
010afbc4f6
|
Perturbative triples deactivated
|
2017-03-17 12:17:05 +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 |
|
|
9afc82c878
|
Less pressure on qp_run when ading tasks
|
2017-02-28 22:43:59 +01:00 |
|
|
ff05b13259
|
Update tasks
|
2017-02-28 14:46:32 +01:00 |
|
|
0dea2e88c5
|
Removed triangle
|
2017-02-28 13:28:36 +01:00 |
|
|
cc53cff932
|
Print nb occ patterns
|
2017-02-27 21:44:28 +01:00 |
|
|
af7032cf0a
|
Save wf after selection
|
2017-02-27 21:33:29 +01:00 |
|
|
6437b08cd4
|
Fixed MRCC
|
2017-02-27 20:30:56 +01:00 |
|
|
97a7a48a83
|
Fixed MRCC
|
2017-02-27 20:29:15 +01:00 |
|
|
1977e5b3c8
|
Fixed MRCC
|
2017-02-27 20:27:58 +01:00 |
|
|
bfdda0b08a
|
Added OcamlLex parser for messages
|
2017-02-27 19:24:19 +01:00 |
|
|
c9fe212503
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2017-02-27 12:31:52 +01:00 |
|
|
8b1d083de9
|
Memory in Davidson
|
2017-02-27 12:31:41 +01:00 |
|
|
9d2c209c05
|
target_pt2_ratio_cassd.irp.f
|
2017-02-14 15:44:39 +01:00 |
|
|
c390ee3266
|
Format in print
|
2017-02-13 00:04:03 +01:00 |
|
|
da50bc6f72
|
Provide fragment count
|
2017-02-12 09:37:00 +01:00 |
|
|
233b82c58d
|
Readme
|
2017-02-10 23:49:33 +01:00 |
|
|
63130aa627
|
Fixed travis
|
2017-02-10 23:46:14 +01:00 |
|
Anthony Scemama
|
4ddd03bde2
|
Merge pull request #48 from garniron/master
fragmentation bug in selection.irp.f
|
2017-02-10 22:12:52 +01:00 |
|
Yann Garniron
|
3fd719ed7e
|
fragmentation bug in selection.irp.f
|
2017-02-10 19:52:44 +01:00 |
|
|
9354d7f5f1
|
Fixed many bugs
|
2017-02-10 03:24:12 +01:00 |
|
|
1bea2ef2d5
|
Fixed selection
|
2017-02-10 01:35:03 +01:00 |
|
|
92d7bbd57e
|
Fixed PT2 stoch: fragments broken
|
2017-02-10 00:50:37 +01:00 |
|
|
67f8fc8e3e
|
Parallelized make_s2_eigenfunction
|
2017-02-09 20:32:00 +01:00 |
|
|
3b935080b4
|
Dummy read in integrals when restart
|
2017-02-08 20:58:18 +01:00 |
|
|
9a7db910d9
|
Fixed distributed Davidson
|
2017-02-08 20:54:15 +01:00 |
|
|
20edbbd777
|
More frequent teeth updates
|
2017-02-01 22:25:27 +01:00 |
|
|
245a2a90ed
|
Fixed Travis
|
2017-02-01 21:52:37 +01:00 |
|
|
ca6672c250
|
Removed PUSH/PULL
|
2017-02-01 21:46:20 +01:00 |
|
|
5f2407ce22
|
Fixed Travis warning
|
2017-02-01 21:39:34 +01:00 |
|