Emmanuel Giner
|
5da6b38206
|
Merge branch 'master' of https://github.com/eginer/quantum_package
|
2017-04-14 19:23:19 +02:00 |
|
Emmanuel Giner
|
63b59f7d30
|
med
|
2017-04-14 19:10:18 +02:00 |
|
Emmanuel Giner
|
59cb6c4402
|
added core integrals
|
2017-04-14 19:08:39 +02:00 |
|
|
|
7a09448f62
|
OpenMP davidson
|
2017-04-14 18:11:02 +02:00 |
|
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 |
|
loos
|
f7da26ff09
|
add DIIS algorithm for Roothaan-Hall SCF procedure
|
2017-03-29 22:21:46 +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 |
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|
3ac00cc410
|
Merge branch 'master' into develop
|
2016-11-30 17:05:08 +01:00 |
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|
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 |
|
|
|
2dcb4eba0d
|
Fixed Pseudo and dummy atoms
|
2016-11-29 16:43:36 +01:00 |
|
Emmanuel Giner
|
38ccfc0cf1
|
Trying do really fo sin free multiple excitations
|
2016-11-28 14:51:12 +01:00 |
|
Emmanuel Giner
|
8c6bb03a23
|
Fixed the perturbation with psi_ref instead of psi_det
|
2016-11-25 23:07:45 +01:00 |
|
Emmanuel Giner
|
2ef6699aaa
|
minor change in loc_exchange_int
|
2016-11-25 19:32:12 +01:00 |
|
Emmanuel Giner
|
ed1c7eb6f4
|
minor modifs in printing
|
2016-11-25 19:23:09 +01:00 |
|
|
|
520bb45be8
|
Accelerated selection
|
2016-11-22 13:03:23 +01:00 |
|
|
|
c2a7d25615
|
FCI stops exactly at the required number of determinants
|
2016-11-22 12:55:42 +01:00 |
|
|
|
f326801e56
|
Fixed mrcepa0_general.irp.f
|
2016-11-21 23:31:28 +01:00 |
|
|
|
94d7aed238
|
Changed symmetrization of H_mrcc
|
2016-11-21 23:17:43 +01:00 |
|
|
|
c11dfed16b
|
Improved convergence of multi-state
|
2016-11-21 21:42:28 +01:00 |
|
|
|
ae7e9361b9
|
Improved convergence of multi-state
|
2016-11-21 21:25:38 +01:00 |
|
Yann Garniron
|
aebc386a3e
|
removed selection_single
|
2016-11-21 13:45:32 +01:00 |
|
|
|
f2fdcb379d
|
Single state diagonalization in MRCC
|
2016-11-20 22:55:10 +01:00 |
|
|
|
7f9d19346e
|
Fixed compilation
|
2016-11-20 22:46:10 +01:00 |
|
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ebcbcd8d35
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2016-11-20 22:45:11 +01:00 |
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|
|
92c954143c
|
Bug in MRSC2
|
2016-11-20 22:14:06 +01:00 |
|
|
|
fe11f2bace
|
Improved state following
|
2016-11-19 00:39:02 +01:00 |
|
|
|
9a06b970de
|
State following OK
|
2016-11-18 22:22:46 +01:00 |
|
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1446bf9ace
|
Cleaned Davidson
|
2016-11-18 22:08:08 +01:00 |
|
|
|
8c93d3b1a8
|
State following seems to work
|
2016-11-18 21:31:55 +01:00 |
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|
38c6fc7bb8
|
Implemented dressed S2 matrix
|
2016-11-18 19:17:34 +01:00 |
|
|
|
5e3201cea9
|
Removed spin contaminants of Davidson
|
2016-11-18 15:06:33 +01:00 |
|
|
|
278c961c0f
|
Converge MRCC to 1.e-6
|
2016-11-17 23:28:37 +01:00 |
|
Emmanuel Giner
|
8a91b293bf
|
now eigenfunction of S^2
|
2016-11-17 17:03:48 +01:00 |
|
Thomas Applencourt
|
1b5166cecc
|
Merge pull request #176 from scemama/master
CAS_SD_ZMQ
|
2016-11-16 18:15:01 -06:00 |
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|
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3407b6df85
|
Resized array energy
|
2016-11-16 21:28:10 +01:00 |
|
|
|
13f2c5d5a9
|
Removed state-following in MRCC
|
2016-11-16 20:37:13 +01:00 |
|
Emmanuel Giner
|
90042a19f4
|
Dressed matrix for pt2 works for one state
|
2016-11-16 16:38:57 +01:00 |
|
|
|
6c452bb63a
|
Fixed selection slave
|
2016-11-16 15:18:24 +01:00 |
|
|
|
ba04ee0170
|
Added selection_cassd_slave
|
2016-11-16 14:52:12 +01:00 |
|
|
|
4ab7c939e9
|
Better load balancing in fci and cassd
|
2016-11-16 14:00:51 +01:00 |
|
|
|
53b8ef203f
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2016-11-15 18:40:11 +01:00 |
|
|
|
508670f693
|
Corrected bug in multi-state MRCC
|
2016-11-15 18:39:44 +01:00 |
|
|
|
83ff5065b9
|
Corrected bug in CAS_SD
|
2016-11-15 17:40:14 +01:00 |
|
|
|
b13e351f59
|
Fixed MRCC
|
2016-11-15 11:35:15 +01:00 |
|
|
|
ee658adeb7
|
State following in MRCC
|
2016-11-15 11:24:58 +01:00 |
|
|
|
c366c201eb
|
Corrected bug for multi-state MRCC
|
2016-11-15 10:32:57 +01:00 |
|
|
|
80d0a9420e
|
Corrected some bugs in MRCC
|
2016-11-14 23:57:23 +01:00 |
|
|
|
9a9c5037bb
|
Fixed tests
|
2016-11-14 20:43:42 +01:00 |
|
|
|
2b86f75527
|
Fixed travis tests
|
2016-11-14 19:56:54 +01:00 |
|
|
|
40d5274dae
|
logical comparisons with .eqv.
|
2016-11-14 19:33:17 +01:00 |
|
|
|
5e99f335ba
|
Forgot file
|
2016-11-14 17:58:21 +01:00 |
|
|
|
9dcc0ba7d9
|
Forgot file
|
2016-11-14 17:55:33 +01:00 |
|
|
|
576d4df3fb
|
Forgot file
|
2016-11-14 17:49:22 +01:00 |
|
|
|
1de1e540fe
|
Forgot file
|
2016-11-14 17:48:46 +01:00 |
|
|
|
5e1b077576
|
CAS_SD_ZMQ works with is_in_wavefunction
|
2016-11-14 17:41:30 +01:00 |
|
|
|
8ef4332406
|
Introduced CASSD ZMQ
|
2016-11-14 15:50:28 +01:00 |
|
|
|
b51cfbcfbe
|
Forgot file
|
2016-11-11 23:42:59 +01:00 |
|
|
|
b97ca19a8c
|
Made MRPT_Utils a core module
|
2016-11-11 23:12:48 +01:00 |
|
|
|
fe54cb2675
|
Introduced PT2 energy denomitator provider
|
2016-11-11 23:07:58 +01:00 |
|
|
|
b0497c6594
|
Updated FCI for S2 eig
|
2016-11-10 14:42:41 +01:00 |
|
|
|
b49fd6280d
|
Moved threshold_perturbation_pt2
|
2016-11-10 14:24:54 +01:00 |
|
|
|
57632c6d87
|
Added lambda_type=2
|
2016-11-10 13:37:39 +01:00 |
|
|
|
76a0d69d3b
|
Removed S2 in MRCC
|
2016-11-10 13:30:41 +01:00 |
|
|
|
12d3c31b48
|
Version with S2A in MRCC. Broken
|
2016-11-10 13:27:06 +01:00 |
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|
|
5c56e066fc
|
MRCC eigenfunction of S2
|
2016-11-09 22:00:44 +01:00 |
|
|
|
2a2e099bca
|
Cleaned MRCC
|
2016-11-09 15:50:51 +01:00 |
|
|
|
2d1f40cae7
|
Better convergence of MRCC
|
2016-11-08 23:03:11 +01:00 |
|
|
|
7ac373c1b3
|
Fixed make_s2_eigenfunction
|
2016-11-08 11:07:17 +01:00 |
|
|
|
ea36e3aa28
|
Cleaned MRPT
|
2016-11-04 22:31:55 +01:00 |
|
Thomas Applencourt
|
f0c30cc7f2
|
Update qp_convert_qmcpack_to_ezfio.py
|
2016-11-04 16:00:47 -05:00 |
|
|
|
ab7735e3f3
|
Accelerated (7%) access to integrals in PT2
|
2016-11-04 19:15:45 +01:00 |
|
|
|
4aec6f2f00
|
Gained 10% by merging selection files
|
2016-11-04 18:39:36 +01:00 |
|
|
|
e8e35c8215
|
Corrected S2 bug in Davidson of MRCC
|
2016-11-04 18:03:32 +01:00 |
|
|
|
45f75131f6
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2016-11-04 17:34:07 +01:00 |
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|
|
225c1f607e
|
Manu changes
|
2016-11-04 17:34:05 +01:00 |
|
|
|
a5a34a02f1
|
Fixed get_ao_bielec_integral
|
2016-11-04 14:45:08 +01:00 |
|
|
|
09ead73dc7
|
Improvde Davdison in MRCC
|
2016-11-04 00:57:37 +01:00 |
|
|
|
a592143744
|
Working on mrpt
|
2016-11-03 12:05:19 +01:00 |
|
|
|
7769ea536c
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2016-11-03 00:31:27 +01:00 |
|
|
|
33e5b93866
|
Corrected bug for excited stated MRCC
|
2016-11-03 00:29:49 +01:00 |
|
|
|
e17e530ce1
|
Now compiles with gfortran
|
2016-11-02 23:55:19 +01:00 |
|
|
|
a3e2292b8e
|
Merge with Dr. Giner
|
2016-11-02 21:46:12 +01:00 |
|
Emmanuel Giner
|
d13853691a
|
conflicts minimized for merge
|
2016-11-02 17:39:39 +01:00 |
|
Emmanuel Giner
|
05e641de97
|
warning
|
2016-11-02 16:11:13 +01:00 |
|
Emmanuel Giner
|
124d918021
|
forgotten files
|
2016-11-02 16:01:01 +01:00 |
|
|
|
1a6caf66b5
|
Corrected print bug for excited states:
|
2016-11-02 12:12:36 +01:00 |
|
TApplencourt
|
25b360a409
|
Update documetation...
|
2016-11-01 17:07:55 -05:00 |
|
TApplencourt
|
b207c0ed45
|
Add .gitignore
|
2016-11-01 16:35:26 -05:00 |
|
TApplencourt
|
b377e442a6
|
Add mising readme
|
2016-11-01 16:20:26 -05:00 |
|
|
|
1185d70be7
|
Removed all ipc between Fortran and OCaml
|
2016-10-18 23:45:44 +02:00 |
|
|
|
360d38a41d
|
Format error in loc_cele
|
2016-10-18 23:10:04 +02:00 |
|
|
|
43aa7a3de4
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2016-10-18 23:07:17 +02:00 |
|
|
|
2f1c7c5ce9
|
Small changes in MRCC
|
2016-10-18 23:07:03 +02:00 |
|
|
|
62e8d1a0ac
|
The qp_run queue now pops from the back
|
2016-10-18 13:38:45 +02:00 |
|
Yann Garniron
|
1f4cd4c318
|
optimized calculation of inactive amplitudes
|
2016-10-17 14:40:09 +02:00 |
|
Yann Garniron
|
b780a6540a
|
bugs in mrcepa0_general and mrcc_utils
|
2016-10-14 12:40:29 +02:00 |
|
Emmanuel Giner
|
bd91472407
|
selected integrals is ok
|
2016-10-12 21:29:15 +02:00 |
|
|
|
7906976c5a
|
Fixed IRP bug
|
2016-10-11 23:00:31 +02:00 |
|
|
|
b4827421ee
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2016-10-11 22:46:40 +02:00 |
|
|
|
fa3ffdd696
|
Comments in SVD of MRCC
|
2016-10-11 22:46:12 +02:00 |
|
|
|
f3a46c55c1
|
Fixed selection bug
|
2016-10-11 22:44:51 +02:00 |
|
Emmanuel Giner
|
82a29d5603
|
no vvv integrals is ok
|
2016-10-11 19:03:23 +02:00 |
|
|
|
9fe84ab137
|
Add read_wf to overwrite_with_cas
|
2016-10-11 09:44:28 +02:00 |
|
|
|
764a46230f
|
Merge
|
2016-10-10 17:02:26 +02:00 |
|
|
|
f11fe50ab6
|
Merge
|
2016-10-10 16:42:36 +02:00 |
|
|
|
cde6fd07e3
|
merged
|
2016-10-10 16:03:56 +02:00 |
|
|
|
c24c13a876
|
Fixed openmp private/public bug in MRCC
|
2016-10-10 14:48:49 +02:00 |
|
|
|
de4cf9e3e1
|
Removed OpenMP in davidson
|
2016-10-09 00:11:50 +02:00 |
|
|
|
256e2e6eae
|
Merge branch 'master' of github.com:scemama/quantum_package
Conflicts:
plugins/Full_CI_ZMQ/selection_slave.irp.f
|
2016-10-08 21:48:30 +02:00 |
|
|
|
bd9a93abc9
|
Selection only or selection+davidson helper
|
2016-10-08 21:44:47 +02:00 |
|
|
|
12407798c9
|
Merge branch 'garniron-master': Davidson OpenMP
Conflicts:
src/Davidson/davidson_parallel.irp.f
src/Davidson/u0Hu0.irp.f
|
2016-10-08 21:42:43 +02:00 |
|
Yann Garniron
|
874e6845f0
|
updated selection_slave
|
2016-10-08 19:35:30 +02:00 |
|
|
|
fc90d61d5e
|
Fixed H_u_0_nstates N_st /= N_states_diag
|
2016-10-07 19:51:08 +02:00 |
|
|
|
2b5c93a58a
|
Fixed tests
|
2016-10-07 19:45:25 +02:00 |
|
|
|
a10c1f144b
|
Allow fci_zmq to select 0 determinants for PT2
|
2016-10-07 12:27:30 +02:00 |
|
|
|
1de02c46e6
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2016-10-06 17:39:23 +02:00 |
|
|
|
8c8a571399
|
Corrected bug in pseudo
|
2016-10-06 17:39:15 +02:00 |
|
|
|
c2ccbad730
|
Repaired broken tests
|
2016-10-06 17:00:20 +02:00 |
|
|
|
e7375d1b9a
|
Increased task sizes
|
2016-10-06 16:39:34 +02:00 |
|
|
|
16972acba6
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2016-10-06 00:36:17 +02:00 |
|
|
|
2a53df423f
|
Added qp_create_guess
|
2016-10-06 00:36:05 +02:00 |
|
Anthony Scemama
|
05440a60b7
|
Merge pull request #39 from garniron/master
Parallel Davidson
|
2016-10-05 19:30:14 +02:00 |
|
Yann Garniron
|
7cc21bc38d
|
need to touch dav_size before filling dav_det for ifort
|
2016-10-05 11:27:35 +02:00 |
|
Yann Garniron
|
32e578c261
|
further microlisting splash_pq and spot_isinwf
|
2016-10-05 10:10:28 +02:00 |
|
Yann Garniron
|
71c84f78f1
|
cleaning + microlisted splash_pq
|
2016-10-04 15:08:13 +02:00 |
|
Yann Garniron
|
b49085733a
|
bug with fci_zmq with N_states > 1
|
2016-10-04 11:30:49 +02:00 |
|
Yann Garniron
|
77f34c67ad
|
some cleaning
|
2016-10-04 09:52:41 +02:00 |
|
Yann Garniron
|
74ffa71dc6
|
fci_zmq with N_states > 1
|
2016-10-03 14:30:13 +02:00 |
|
|
|
2a0a5f8b6f
|
Fixed assert:BANDON
|
2016-10-02 23:12:17 +02:00 |
|
|
|
35509fb65f
|
Added S2 davidson to MRCC
|
2016-09-30 22:29:22 +02:00 |
|
|
|
53306453c2
|
Corrected bugs in CASSD
|
2016-09-30 16:41:51 +02:00 |
|
|
|
cbdc8f68d7
|
Corrected diagonalize_CI
|
2016-09-30 15:12:17 +02:00 |
|
|
|
e3114aa566
|
Added dummy selection
|
2016-09-28 21:14:35 +02:00 |
|
|
|
bca504aebd
|
Minor changes
|
2016-09-28 00:20:26 +02:00 |
|
|
|
c5501ef1f9
|
Include S^2 inside davidson
|
2016-09-27 15:55:38 +02:00 |
|
|
|
669e5cbd6f
|
Put fast davidson in mrcc
|
2016-09-27 10:10:39 +02:00 |
|
|
|
80805e7abc
|
N_det_generators <= N_det_selectors
|
2016-09-27 09:28:34 +02:00 |
|
|
|
72bff78dba
|
Normalize in input of Davidson
|
2016-09-26 20:34:16 +02:00 |
|
|
|
f75ce67a87
|
FIxed Davidson
|
2016-09-25 22:14:17 +02:00 |
|
|
|
7f60089223
|
Davidson is broken because N_states < N_states_diag
|
2016-09-24 02:21:27 +02:00 |
|
|
|
c8a5cf37cd
|
Working on davidson
|
2016-09-23 16:16:48 +02:00 |
|
|
|
18ff53e063
|
Improved diagonalization
|
2016-09-23 14:23:03 +02:00 |
|
|
|
9c50e4de2e
|
Optimized ninja
|
2016-09-23 10:01:26 +02:00 |
|
|
|
0112cf20f3
|
automatic make -C ocaml
|
2016-09-23 09:38:20 +02:00 |
|
|
|
1746a14717
|
Compiles with gfortran
|
2016-09-22 21:52:25 +02:00 |
|
|
|
81bd99493b
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2016-09-22 12:19:56 +02:00 |
|
|
|
8a87b924f9
|
Merge branch 'LCPQ-master'
Conflicts:
src/Integrals_Monoelec/pot_mo_ints.irp.f
|
2016-09-22 12:19:43 +02:00 |
|
|
|
dd60cda0ee
|
--amend
|
2016-09-22 12:15:20 +02:00 |
|
|
|
d171e34a38
|
Save Mono integrals to disk
|
2016-09-22 11:28:27 +02:00 |
|
|
|
98059e87f5
|
Extracting davidson from slater rules
|
2016-09-20 17:29:02 +02:00 |
|
Emmanuel Giner
|
50d1f364e0
|
Phase problem fixed
|
2016-09-20 12:04:48 +02:00 |
|
Emmanuel Giner
|
376e4940db
|
second order works for 2p
|
2016-09-19 18:06:34 +02:00 |
|
Emmanuel Giner
|
c6b7acbc4e
|
definitive version for the second order of 1h2p and 2h1p
|
2016-09-19 13:38:37 +02:00 |
|
Emmanuel Giner
|
a73461035f
|
second order ok for 2h1p
|
2016-09-18 20:53:28 +02:00 |
|
Emmanuel Giner
|
fbb1409b35
|
second order for 1h2p with mono excitations
|
2016-09-18 19:46:13 +02:00 |
|
|
|
7c2ed4214e
|
Corrected S2 for MRCC
|
2016-09-18 00:33:19 +02:00 |
|
|
|
cc947afc89
|
Corrected PT2 for MRCC
|
2016-09-17 23:33:06 +02:00 |
|
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bd9d322068
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Accelerated Davidson in MRCC
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2016-09-17 01:54:44 +02:00 |
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342927be90
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Rewrote s2
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2016-09-17 00:13:04 +02:00 |
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77b5e99687
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Corrected memory access in MRCC
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2016-09-15 22:01:46 +02:00 |
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Emmanuel Giner
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c2e04c647c
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Interaction with Dyall Hamiltonian for the third order
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2016-09-15 21:21:41 +02:00 |
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Emmanuel Giner
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8a94e0e972
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working on second order corrections with multi parentage
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2016-09-15 18:34:07 +02:00 |
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9ddb60fd2e
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Removed diagonalize_s2
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2016-09-15 16:11:34 +02:00 |
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76f4087227
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Print S2 in MRCC
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2016-09-15 14:31:34 +02:00 |
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df72e480ca
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MRCC convergence
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2016-09-13 09:37:58 +02:00 |
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3ef5c490ef
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Merge branch 'develop'
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2016-09-11 22:46:16 +02:00 |
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c7d339bb10
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PT2 OK
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2016-09-11 22:45:40 +02:00 |
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fac640e39c
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Patched apply_hole for temporary recompilation
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2016-09-11 22:42:05 +02:00 |
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Emmanuel Giner
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0ebfef5233
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new way works for the 1h2p
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2016-09-11 13:13:46 +02:00 |
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Emmanuel Giner
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8ad7a5c82f
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merging with new way
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2016-09-10 17:00:34 +02:00 |
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Emmanuel Giner
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156cbbdb27
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New way pt2 is ok for 2h1p
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2016-09-10 16:51:09 +02:00 |
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Emmanuel Giner
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9a152ca037
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Beginning new way for computing pt2
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2016-09-10 12:32:33 +02:00 |
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15157fa0c9
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Merge branch 'develop' of github.com:scemama/quantum_package into develop
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2016-09-09 19:38:45 +02:00 |
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Anthony Scemama
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5610a2f2c2
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Merge pull request #37 from garniron/fci_integral
Fci integral
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2016-09-09 19:38:31 +02:00 |
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5e7d914f4d
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Added -q to qp_set_frozen_core
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2016-09-09 19:31:30 +02:00 |
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Yann Garniron
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e78f316936
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changed phasemask representation
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2016-09-08 17:34:56 +02:00 |
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Emmanuel Giner
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9121d1a604
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corrected bugs in fock for MRPT
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2016-09-08 15:48:52 +02:00 |
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Yann Garniron
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90b84581b0
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enforced electron pair ban
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2016-09-08 15:22:09 +02:00 |
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Emmanuel Giner
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a6dced35ac
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strange things in MRPT
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2016-09-08 12:28:02 +02:00 |
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Yann Garniron
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741b5deaba
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removed debug checks
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2016-09-08 12:27:37 +02:00 |
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Yann Garniron
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2b35d4b863
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working debug version
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2016-09-08 10:12:28 +02:00 |
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Emmanuel Giner
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d5a76190ca
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Good Dyall Hamiltonian
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2016-09-07 14:49:52 +02:00 |
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Yann Garniron
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418c096af7
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Full_CI was missing from Full_CI_ZMQ children modules
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2016-09-06 09:19:54 +02:00 |
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Yann Garniron
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497a6a0f29
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removed prints
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2016-09-05 17:18:01 +02:00 |
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Yann Garniron
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18084047e4
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compiles - does not work
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2016-09-05 17:16:09 +02:00 |
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Emmanuel Giner
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dbf894a99a
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mrpt new with multi state version
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2016-09-01 17:43:33 +02:00 |
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Yann Garniron
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db3c8bb87b
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init - not working
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2016-09-01 14:43:13 +02:00 |
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Emmanuel Giner
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6ebeae0a10
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MRPT2 new with separated classes
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2016-08-30 18:10:44 +02:00 |
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Emmanuel Giner
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8aebbd02cc
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New PT2 with dressed matrix is working on H2
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2016-08-30 14:10:52 +02:00 |
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Emmanuel Giner
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3f11982d10
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minor bug fixed in new mrpt2
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2016-08-26 20:06:43 +02:00 |
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Emmanuel Giner
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35e4e5fde3
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forgot the pt2_new.irp.f
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2016-08-26 18:01:41 +02:00 |
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Emmanuel Giner
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0075d01bd9
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New perturbation theory is working
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2016-08-26 18:00:49 +02:00 |
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Emmanuel Giner
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78254c68c9
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Formally finished to code the MRPT_Utils
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2016-08-24 16:43:01 +02:00 |
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732fa657f0
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pseudo
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2016-08-05 23:51:24 +02:00 |
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0119fd9396
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Multi-state
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2016-08-05 23:42:54 +02:00 |
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807c7b8ce6
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Lambda-free MRCC now works
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2016-08-05 17:53:20 +02:00 |
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d89b82045c
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Added S^2 to MRCC
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2016-08-04 15:17:01 +02:00 |
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8b530a6db6
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Added PT2 to FCI ZMQ
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2016-08-04 15:15:14 +02:00 |
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ff2dcf069e
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Multiple generators per task
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2016-08-03 00:18:53 +02:00 |
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76f2953a02
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Select doubles before singles in zmq
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2016-08-02 17:23:39 +02:00 |
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cfaf2e14e0
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Added rho in MRCC-nolambda
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2016-08-02 14:03:34 +02:00 |
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33f5f44fe5
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Refactoring MRCC
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2016-08-02 13:45:17 +02:00 |
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eb15a392be
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No more davidson on clients
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2016-08-01 23:08:22 +02:00 |
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2dd38c0bdb
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Corrected linger bug
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2016-08-01 20:31:23 +02:00 |
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36a6bd01c6
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Removed prints
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2016-08-01 20:03:46 +02:00 |
|
Yann Garniron
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3bd401513d
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Bugs
|
2016-08-01 17:15:03 +02:00 |
|
Yann Garniron
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8da0509c5e
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Massively parallel selection
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2016-08-01 16:05:40 +02:00 |
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garniron
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b3df66cd89
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Merge pull request #16 from scemama/develop
Develop
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2016-07-29 10:50:02 +02:00 |
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42a5b96b0d
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Added Energy to qp_run
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2016-07-28 18:53:24 +02:00 |
|
Yann Garniron
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09cd6ddd26
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unresolved conflict
|
2016-07-27 16:10:02 +02:00 |
|
Yann Garniron
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e2e28fb301
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merge with scemama/develop
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2016-07-27 16:06:44 +02:00 |
|
Yann Garniron
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f89041a445
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integral driven d1
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2016-07-27 14:50:31 +02:00 |
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e681b7c37d
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task server with pub socket
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2016-07-26 18:29:52 +02:00 |
|
Yann Garniron
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993517cef0
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simple N^4 integral map - integral driven d0
|
2016-07-25 17:12:26 +02:00 |
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Yann Garniron
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a117ac1a6b
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ready for integral driven version - dirty copypastas
|
2016-07-25 14:10:28 +02:00 |
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Yann Garniron
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98ecbb8a25
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Merge branch 'my-temporary-work' into fci_zmq
|
2016-07-21 15:31:38 +02:00 |
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Yann Garniron
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03958d15a4
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experimental - reversed past and futur
|
2016-07-21 15:28:22 +02:00 |
|
Yann Garniron
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f0bb2fe8fb
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reversed past and futur
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2016-07-21 14:29:38 +02:00 |
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Yann Garniron
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418190168e
|
forgot to add selection_types.f90
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2016-07-21 13:30:10 +02:00 |
|
Yann Garniron
|
8f30f0d4e0
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pt2
|
2016-07-21 13:24:25 +02:00 |
|
Yann Garniron
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7ff61ed5aa
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faster create_microlist_double
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2016-07-19 15:17:44 +02:00 |
|
Yann Garniron
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bf1248eb86
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working - no pt2
|
2016-07-19 15:00:20 +02:00 |
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Yann Garniron
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59ace2439e
|
in progress - define number of determinants to add
|
2016-07-19 10:15:26 +02:00 |
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c9d6f89aa8
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Change in MRCC_utils
|
2016-07-18 16:22:42 +02:00 |
|
Emmanuel Giner
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a0d5869054
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Modifs of fobo-scf
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2016-07-16 16:09:50 +02:00 |
|
Yann Garniron
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6f63767823
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in progress - iterations
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2016-07-13 18:12:25 +02:00 |
|
Yann Garniron
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32e911cea8
|
union microlist
|
2016-07-13 13:17:26 +02:00 |
|
Yann Garniron
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ece06c79ae
|
actually working except for ZMQ...
|
2016-07-13 11:32:31 +02:00 |
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d49776cad7
|
Travis did not compile
|
2016-07-13 09:06:06 +02:00 |
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0c30dc29d3
|
Corrected norm in MRCC
|
2016-07-13 01:10:36 +02:00 |
|
Yann Garniron
|
1dff7b5426
|
working except for ZMQ
|
2016-07-12 14:29:17 +02:00 |
|
Yann Garniron
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59cf09ad65
|
init
|
2016-07-11 12:36:58 +02:00 |
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862883cbde
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Merge branch 'garniron-master' into develop
|
2016-07-07 13:31:29 +02:00 |
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