Emmanuel Giner
|
1df5dced1e
|
KS LDA is okay
|
2017-04-14 17:33:35 +02:00 |
|
Emmanuel Giner
|
5b8175e818
|
DFT begins to work with lda
|
2017-04-14 12:50:27 +02:00 |
|
|
|
2e65943c0b
|
Bug corrected in selection tasks
|
2017-04-14 12:04:21 +02:00 |
|
Emmanuel Giner
|
226ca23af8
|
DFT integration works for non overlapping densities
|
2017-04-14 01:16:21 +02:00 |
|
|
|
6d30e194b8
|
working on davidson
|
2017-04-13 20:04:35 +02:00 |
|
Emmanuel Giner
|
b0a3c73b89
|
fixed the factor 2 in lebedev
|
2017-04-13 18:32:14 +02:00 |
|
Emmanuel Giner
|
03c50ebd2f
|
merged with toto
|
2017-04-13 16:27:08 +02:00 |
|
Emmanuel Giner
|
dab0f90731
|
beginning to debug dft
|
2017-04-13 14:55:10 +02:00 |
|
|
|
2d9b3573b1
|
Inactives deactivated in MRCC
|
2017-04-13 00:47:44 +02:00 |
|
|
|
e0183e998c
|
Fixed CASSD
|
2017-04-12 20:23:04 +02:00 |
|
|
|
11aeaa91c7
|
Removed integer*2
|
2017-04-12 19:50:56 +02:00 |
|
|
|
1d6593a288
|
pedantic changes
|
2017-04-12 19:29:21 +02:00 |
|
|
|
1f96871534
|
Fixed memory bugs
|
2017-04-12 18:44:20 +02:00 |
|
|
|
7af4c3705b
|
Fixed travis
|
2017-04-12 16:07:29 +02:00 |
|
|
|
4103b1d3e1
|
Bug in pt2 stoch
|
2017-04-12 15:32:02 +02:00 |
|
|
|
ae7b7024de
|
Corrcted output in pt2_stoch
|
2017-04-12 15:11:47 +02:00 |
|
|
|
174144f357
|
pt2_stoch
|
2017-04-12 15:08:41 +02:00 |
|
|
|
d89cbacca5
|
Compiles with gfortran
|
2017-04-12 15:05:48 +02:00 |
|
|
|
06efe7ca16
|
Added -state option to qp_edit
|
2017-04-12 14:46:12 +02:00 |
|
|
|
a9f225ef89
|
Added delay in ZMQ
|
2017-04-10 16:43:17 +02:00 |
|
|
|
c22289ece5
|
Delay in zmq
|
2017-04-10 16:21:35 +02:00 |
|
|
|
386b83a2ae
|
Reduced nb of threads
|
2017-04-08 21:11:24 +02:00 |
|
|
|
93f750d38f
|
Fixed density matrix
|
2017-04-07 18:01:57 +02:00 |
|
|
|
f5903b960c
|
Debug in davidson
|
2017-04-01 00:14:09 +02:00 |
|
|
|
60164de0c0
|
Accelerated selection
|
2017-03-30 01:13:27 +02:00 |
|
Emmanuel Giner
|
65a7de3182
|
minor modifs
mend
|
2017-03-27 15:29:19 +02:00 |
|
Emmanuel Giner
|
6e91ca9104
|
minor modifs
mend
|
2017-03-27 15:28:20 +02:00 |
|
Emmanuel Giner
|
c289a410f7
|
merged toto
|
2017-03-27 15:15:46 +02:00 |
|
|
|
3d21999c7e
|
ZMQ checks
|
2017-03-25 11:57:06 +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 |
|
|
|
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
|
f188250b24
|
merged files
|
2017-03-20 16:34:57 +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 |
|
|
|
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 |
|
|
|
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 |
|
|
|
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 |
|
|
|
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 |
|
|
|
ff05b13259
|
Update tasks
|
2017-02-28 14:46:32 +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 |
|
|
|
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 |
|
|
|
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 |
|
|
|
9a7db910d9
|
Fixed distributed Davidson
|
2017-02-08 20:54:15 +01:00 |
|
Emmanuel Giner
|
4e0c71df10
|
density based mrpt2
|
2017-02-06 21:28:01 +01:00 |
|
Emmanuel Giner
|
de209b3fa8
|
pouet
|
2017-02-03 11:51:22 +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 |
|
|
|
6ea3216b98
|
Fixed MRCEPA0
|
2017-02-01 21:07:26 +01:00 |
|
|
|
d1507c937a
|
Optimized selection
|
2017-02-01 20:49:21 +01:00 |
|
|
|
b6b8f7bcba
|
Accelerated selection
|
2017-02-01 18:57:20 +01:00 |
|
|
|
1dfc8979be
|
Reduced nb of tooth fillings
|
2017-02-01 17:53:53 +01:00 |
|
|
|
fe5f640346
|
Corrected bug in pt2stoch
|
2017-02-01 17:00:39 +01:00 |
|
|
|
ca0f0732c2
|
Corrected bug in pt2_find
|
2017-02-01 16:35:47 +01:00 |
|
|
|
832585a6ca
|
Acceleration of pt2_find
|
2017-02-01 15:17:50 +01:00 |
|
|
|
848fda1836
|
Fixed n_core
|
2017-02-01 14:15:18 +01:00 |
|
|
|
17386004bd
|
Acceleration of pt2_find
|
2017-02-01 14:06:57 +01:00 |
|
|
|
3bbc3980c5
|
Corrected bug in pt2stoch
|
2017-02-01 11:39:59 +01:00 |
|
|
|
f56246b456
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2017-02-01 11:29:38 +01:00 |
|
|
|
aac30f9b66
|
Removed PUSH/PULL
|
2017-02-01 11:29:17 +01:00 |
|
Thomas Applencourt
|
71c7f2619a
|
Missing PROVIDE
|
2017-01-31 16:18:48 -06:00 |
|
