|
|
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 |
|
Thomas Applencourt
|
78c47519da
|
Missing PROVIDE
|
2017-01-31 16:07:41 -06:00 |
|
Thomas Applencourt
|
c204a890de
|
Missing PROVIDE
|
2017-01-31 16:01:06 -06:00 |
|
Thomas Applencourt
|
22afa1ea56
|
Missing PROVIDE
|
2017-01-31 15:55:28 -06:00 |
|
|
|
edc3cde211
|
Corrected bug in PT2
|
2017-01-31 21:52:31 +01:00 |
|
|
|
cdd59910ff
|
Corrected for use with new irpf90
|
2017-01-31 21:48:47 +01:00 |
|
|
|
67fded7d18
|
work on pt2 stoch
|
2017-01-30 20:15:28 +01:00 |
|
|
|
097083db47
|
Repaired selection
|
2017-01-30 09:38:04 +01:00 |
|
Thomas Applencourt
|
f850e2ff2b
|
Update dressing.irp.f
|
2017-01-25 20:23:45 -06:00 |
|
Thomas Applencourt
|
1f42b7092a
|
Update selection.irp.f
|
2017-01-25 20:19:34 -06:00 |
|
Thomas Applencourt
|
191df237d7
|
Update selection.irp.f
|
2017-01-25 20:14:11 -06:00 |
|
|
|
b08ced8741
|
Simplification
|
2017-01-25 18:52:44 +01:00 |
|
|
|
9e73ed6b1c
|
Efficient fragmentation
|
2017-01-25 17:42:25 +01:00 |
|
|
|
27dd2420dd
|
Bugs+fragments
|
2017-01-25 16:24:02 +01:00 |
|
Thomas Applencourt
|
6185049a20
|
Merge branch 'master' into master
|
2017-01-19 16:10:32 -06:00 |
|
Yann Garniron
|
ca64c99c38
|
Merge branch 'master' of https://github.com/scemama/quantum_package
|
2017-01-18 16:06:48 +01:00 |
|
|
|
9ef173e058
|
Amazing new things
|
2017-01-18 16:06:23 +01:00 |
|
Yann Garniron
|
786be9222e
|
merge with scemama master
|
2017-01-18 16:02:29 +01:00 |
|
Yann Garniron
|
1045bed51e
|
Forgot pt2_stoch
|
2017-01-18 15:59:14 +01:00 |
|
Yann Garniron
|
48adebac20
|
bug correction - fixed zlib link
|
2017-01-18 15:53:51 +01:00 |
|
Yann GARNIRON
|
042024f424
|
teeth filling
|
2017-01-18 08:42:17 +01:00 |
|
|
|
ffe7eb1fae
|
Forgot pt2_stoch.irp.f
|
2017-01-16 18:51:01 +01:00 |
|
|
|
9d754cdaee
|
PT2 stoch OK
|
2017-01-16 18:19:00 +01:00 |
|
|
|
2fe656d418
|
Cochonneries
|
2017-01-16 16:31:49 +01:00 |
|
Yann Garniron
|
e93cd9cf32
|
results given during iteration
|
2017-01-16 14:05:24 +01:00 |
|
|
|
89154c665a
|
Merge branch 'garniron-master' into develop
|
2017-01-13 13:20:26 +01:00 |
|
|
|
252e604e7b
|
Dos2Unix
|
2017-01-13 13:18:59 +01:00 |
|
Yann Garniron
|
4908a68983
|
fixed fragmentation
|
2017-01-13 08:15:36 +01:00 |
|
Yann Garniron
|
28f1c57697
|
removed single selection
|
2017-01-12 17:34:42 +01:00 |
|
Yann Garniron
|
414a798168
|
merge with MASTER
|
2017-01-12 16:48:34 +01:00 |
|
Yann Garniron
|
9e11ebdc72
|
Merge branch 'master' of https://github.com/scemama/quantum_package into scemama-master
Conflicts:
plugins/Full_CI_ZMQ/selection_double.irp.f
src/Davidson/diagonalization_hs2.irp.f
|
2017-01-12 16:19:39 +01:00 |
|
Yann Garniron
|
c525fddf44
|
forgot file
|
2017-01-12 15:46:10 +01:00 |
|
Yann Garniron
|
fb1fa1af38
|
hard-coded fragmentation of first generators
|
2017-01-12 15:09:27 +01:00 |
|
|
|
3979677a82
|
MRSC2 no amplitudes
|
2017-01-11 15:04:00 +01:00 |
|
Yann Garniron
|
6881056eaf
|
pt2 slave
|
2017-01-05 15:27:05 +01:00 |
|
Yann Garniron
|
5f21ec66e2
|
working
|
2017-01-04 14:44:18 +01:00 |
|
Yann Garniron
|
d1e52144d3
|
bias at long runtime
|
2017-01-04 13:41:37 +01:00 |
|
Yann Garniron
|
e1d014aa41
|
init
|
2017-01-04 10:06:41 +01:00 |
|
|
|
0ef200d6b1
|
Forgot files
|
2016-12-29 22:11:17 +01:00 |
|
|
|
82772b96c7
|
MRCC_selected
|
2016-12-29 22:00:41 +01:00 |
|
|
|
fb5432abe0
|
Better target_pt2_ratio_zmq
|
2016-12-26 19:02:53 +01:00 |
|
|
|
956c1e4680
|
target_pt2_ratio_zmq
|
2016-12-26 17:38:26 +01:00 |
|
|
|
8cbe460f17
|
Introduces PT2max ZMQ
|
2016-12-26 17:11:44 +01:00 |
|
|
|
3e37fcd12b
|
Wf analyzis
|
2016-12-19 13:27:16 +01:00 |
|
|
|
fcf621e5e0
|
Removed comments
|
2016-12-13 09:41:41 +01:00 |
|
|
|
348032f200
|
Solved MRPT_Utils problem
|
2016-12-12 21:26:01 +01:00 |
|
Anthony Scemama
|
2b1c8cd5d8
|
Merge pull request #46 from LCPQ/master
Merge LCPQ
|
2016-12-12 21:24:51 +01:00 |
|
|
|
c07fa3ad36
|
Merge branch 'develop' of github.com:scemama/quantum_package into develop
|
2016-12-12 14:24:39 +01:00 |
|
|
|
05539f8a66
|
Merge branch 'develop'
|
2016-12-12 14:24:05 +01:00 |
|
|
|
8348862975
|
More applications of H in fci_zmq
|
2016-12-12 14:22:52 +01:00 |
|
|
|
2077a310db
|
Merge branch 'develop'
|
2016-12-12 12:24:02 +01:00 |
|
|
|
f2719e33f5
|
Fixed mrcc=2
|
2016-12-12 12:16:56 +01:00 |
|
|
|
b9255c1a51
|
Minor changes
|
2016-12-09 15:52:55 +01:00 |
|
|
|
ee29506352
|
Accelerated amplitudes
|
2016-12-08 22:57:31 +01:00 |
|
Emmanuel Giner
|
eda249e631
|
final version of MRPT, at least I hope
|
2016-12-05 15:10:53 +01:00 |
|
|
|
ca9d34864b
|
threshold davidson = thres * 100
|
2016-12-05 09:28:04 +01:00 |
|
|
|
cde801f276
|
Added missing file
|
2016-12-02 13:24:58 +01:00 |
|
|
|
366b0b66c2
|
Updated travis script
|
2016-12-02 12:07:19 +01:00 |
|
|
|
07b48ef2f7
|
Updated install scripts
|
2016-12-02 12:04:38 +01:00 |
|
|
|
d45d53be71
|
Trying Multi-state
|
2016-12-01 16:28:56 +01:00 |
|
|
|
f9fce87440
|
Removed radomization
|
2016-11-30 22:49:03 +01:00 |
|
|
|
3adf8cdcb7
|
Accelerated MRSC2
|
2016-11-30 21:20:36 +01:00 |
|
|
|
eb8f1757ab
|
Accelerated MRSC2
|
2016-11-30 20:57:24 +01:00 |
|
|
|
e9b7135b83
|
Fixed: Bug in Davdison and Davidson_MRCC
|
2016-11-30 20:09:50 +01:00 |
|
|
|
222497d6ed
|
Fixed Travis
|
2016-11-30 18:53:13 +01:00 |
|
|
|
bc1e564f17
|
Fixed Travis
|
2016-11-30 18:07:14 +01:00 |
|
|
|
afcac055ca
|
Merge branch 'develop'
|
2016-11-30 17:12:46 +01:00 |
|
|
|
3ac00cc410
|
Merge branch 'master' into develop
|
2016-11-30 17:05:08 +01:00 |
|
|
|
d00c312361
|
Moved MRPT_Utils
|
2016-11-30 17:02:28 +01:00 |
|
|
|
13c1b5d47c
|
Restored symmetrization
|
2016-11-30 11:32:40 +01:00 |
|
|
|
45183fdd8d
|
Fixed mrcc_selected
|
2016-11-29 17:54:10 +01:00 |
|
Emmanuel Giner
|
a946fc615b
|
Beginning to merge MRCC and MRPT
|
2016-11-29 16:48:24 +01:00 |
|
