c50707568c
New weights in selection
2020-01-07 15:48:37 +01:00
0da7d27422
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
2019-12-17 11:36:20 +01:00
8a7d12efdf
Fixed
2019-12-17 11:36:10 +01:00
172e245543
Fixed parallel selection with a huge nb of slaves
2019-12-17 11:27:35 +01:00
0b2fe07290
New selection scheme with SA, variance and rPT2
2019-12-17 10:54:03 +01:00
2f3ce3d59a
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
2019-12-02 15:01:42 +01:00
cc5543d5bf
Dynamic Davidson threshold
2019-11-26 10:22:07 +01:00
4fa043f9af
print
2019-11-20 16:47:41 +01:00
b9c828b6a1
Merge branch 'bugfix' into dev
2019-11-19 19:02:53 +01:00
9a149e4cfb
Fixed selection weight on slaves
2019-11-19 18:59:34 +01:00
bca317a415
Optimizations
2019-11-19 00:07:21 +01:00
08d197ebbb
Optimizations
2019-11-18 20:06:05 +01:00
0f8ea82d68
Don't recompute 1st Davidson iteration
2019-11-18 15:56:26 +01:00
328672f6be
Comments
2019-10-30 15:28:46 +01:00
35f7b26ec5
Fixed bug in get_d0
2019-10-29 12:15:20 +01:00
b7fc1b94a6
Fixed bug in singles
2019-10-29 01:22:42 +01:00
Emmanuel Giner LCT
294cd677f1
added EZFIO.cfg and test file for casscf
2019-10-28 16:11:23 +01:00
Emmanuel Giner LCT
6fb14f05a7
added EZFIO.cfg
2019-10-28 16:08:37 +01:00
Emmanuel Giner LCT
9ba571a910
removed generators bitmaks, and casscf with not continuous orbital windows is working
2019-10-24 19:02:42 +02:00
Emmanuel Giner LCT
40239f100c
Merge alors
2019-10-24 13:56:53 +02:00
Emmanuel Giner LCT
502e787323
added general svd for new mo
2019-10-24 13:44:40 +02:00
cebc19a601
Merge Master ( #69 )
...
* Changed native into SSE4.2 in gfortran.cfg
* Fixed rm opam_installer
* Fix configure
* Improving scaling of pt2 with network
* Router/dealer in qp_tunnel
* Reduced size of qp2.png
* Exclude temp files in tar
* Introduce NO_CACHE in configure for daily test
* Faster determinants in OCaml
* We always give max 10k dets in qp_edit. Read-only if more
* Fixed save_natorb
* Fixing bug in qp_edit
* Comments
* Biblio (#61 )
* Biblio (#62 )
* Update biblio
* Update paper
* Journal missing in research.bib
* Added paper
* Fixed Pierre Francois
* Checking number of electrons in MOs
* Biblio (#64 )
* Update biblio
* Update paper
* Journal missing in research.bib
* Added paper
* Fixed Pierre Francois
* 2 papers
* Fixed 6-31G and quickstart (#65 )
* Fixed 6-31 basis sets
* Bug in quickstart
* Biblio (#66 )
* Bugfix (#67 )
* Fixing opam installation
* Fixed 6-31 basis sets
* Bug in quickstart
* Use irpf90 v1.7.6
* Fix IRPF90 Path
2019-10-21 16:45:00 +02:00
00f7397a47
Faster determinants in OCaml
2019-08-22 01:03:08 +02:00
0950d03f09
Improving scaling of pt2 with network
2019-07-31 20:56:00 +02:00
d8e28e4106
Merge branch 'dev' into dev-lct
2019-07-24 13:18:47 +02:00
3763767f77
Fix bug with deterministic PT2
2019-07-09 13:40:06 +02:00
Emmanuel Giner
e7834fa7c5
beginning to make work
2019-07-08 13:13:48 +02:00
Emmanuel Giner
53eb7f5531
compiles
2019-07-05 15:48:31 +02:00
Emmanuel Giner
b1c7c121b2
working on pert rdms
2019-07-05 15:39:27 +02:00
Emmanuel Giner
25b20651ba
fixed compilation bugs
2019-07-05 13:36:53 +02:00
Emmanuel Giner
fd118fcc75
beginning to compute perturbative rdm
2019-07-05 13:05:11 +02:00
a4d2e39978
Minor fix
2019-06-28 00:04:12 +02:00
82bbf95fea
Fixed small bugs
2019-06-27 23:46:30 +02:00
2f340f4841
CAS-CI with no vvvv
2019-06-24 15:32:26 +02:00
c7dedf49ed
More efficient multi-state selection
2019-06-08 15:14:57 +02:00
c7ef5fc8c7
Fixed tests
2019-06-05 18:57:17 +02:00
3c6b417ae7
Type conversion
2019-06-05 18:00:04 +02:00
8a127a9bab
added selection_weight to fci slave
2019-06-05 17:34:36 +02:00
453cfa0b65
Improved weights
2019-06-05 15:07:36 +02:00
04ca07a540
Modified weighted selection for exp
2019-06-04 18:13:52 +02:00
f514ba0acd
Fixed bug in deterministic variance
2019-06-04 18:11:50 +02:00
bd9816d6e3
Fixed ZMQ stalling because of pseudo_sym
2019-06-04 18:10:56 +02:00
6455b281ff
Compiles
2019-06-04 11:56:06 +02:00
4a72ca6b12
Added switch for multiple selection weights, including variance
2019-06-04 11:20:00 +02:00
ce0a5f4e70
Added selection factor
2019-06-04 11:16:20 +02:00
e53e7585f9
Fixed rPT2 small bug
2019-06-04 11:15:43 +02:00
fedc20dc31
rPT2 matching instead of pt2 matching
2019-06-04 11:14:42 +02:00
7ddc21ee5b
Deterministic PT2 for < 1000 dets
2019-05-27 12:08:51 +02:00
122650e6d9
Dynamic weights for better selection
2019-05-27 12:08:50 +02:00
eginer
0d2a2fe327
pseudo check of the symmetry
2019-04-26 17:56:57 +02:00
