4572aa1661
Added qp_basis
2020-02-04 19:30:04 +01:00
ad8adda841
Documentation in configure
2020-02-04 19:04:36 +01:00
1191679173
Removed basis set files and added configure/install script
2020-02-04 18:33:41 +01:00
694df1d649
Fixed sexplib version in configure
2020-01-07 11:02:11 +01:00
b9e30a96ac
Merge branch 'master' into bugfix
2020-01-07 11:01:44 +01:00
39be892bfe
Fixed sexplib version in configure
2020-01-07 09:25:00 +01:00
66967702d7
Merge branch 'master' into bugfix
2020-01-07 09:24:27 +01:00
197b1b8af7
Updated papers
2020-01-06 09:40:35 +01:00
c2a6c99c4c
Merge branch 'master' into biblio
2020-01-06 09:32:54 +01:00
Anouar Benali
aded338cc5
Fix for save_for_qmcpack ( #72 )
2020-01-02 13:17:17 -06:00
4dde03bf38
Allow negative charges in qp_create_ezfio
2019-11-26 14:27:48 +01:00
98857368ee
Merge pull request #71 from QuantumPackage/bugfix
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Fixed selection weight on slaves
2019-11-19 20:54:03 +01:00
9a149e4cfb
Fixed selection weight on slaves
2019-11-19 18:59:34 +01:00
55736addf2
Update tests
2019-11-19 18:07:51 +01:00
328672f6be
Comments
2019-10-30 15:28:46 +01:00
4087f1ebbc
Update fci tests
2019-10-29 18:00:09 +01:00
35f7b26ec5
Fixed bug in get_d0
2019-10-29 12:15:20 +01:00
7237e885c3
Removed debbuging code
2019-10-29 01:26:34 +01:00
b7fc1b94a6
Fixed bug in singles
2019-10-29 01:22:42 +01:00
634aa4d7a3
Update README.md
2019-10-28 19:20:02 +01:00
ced612bd06
Shortened file names
2019-10-28 18:24:48 +01:00
d516a57650
Merge pull request #70 from QuantumPackage/dev-lct
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Version 2.1
2019-10-28 17:57:28 +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
50d972923c
Merge branch 'dev-lct' of https://github.com/QuantumPackage/qp2 into dev-lct
2019-10-28 16:08:55 +01:00
Emmanuel Giner LCT
6fb14f05a7
added EZFIO.cfg
2019-10-28 16:08:37 +01:00
d00f55c28a
Update EZFIO
2019-10-27 23:48:25 +01:00
Emmanuel Giner LCT
b470cb6c1e
state average works
2019-10-25 17:31:09 +02:00
Emmanuel Giner LCT
65a5b87a43
put the correct weight in the 2RDM
2019-10-25 01:30:30 +02:00
Emmanuel Giner LCT
4257399ca9
Compatibility with EZFIO v1.6.0
2019-10-24 21:41:54 +02:00
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
Emmanuel Giner
7793832613
tunning the neworbs
2019-10-23 02:50:11 +02:00
Emmanuel Giner
99a3071489
the casscf adapts
2019-10-23 02:42:17 +02:00
eginer
b7992a11a9
working ...
2019-10-23 00:11:55 +02:00
eginer
0b6bc9abc1
not much of improvements ...
2019-10-22 20:22:54 +02:00
eginer
713ef176a1
natural orbitals of the super_ci works
2019-10-22 20:00:19 +02:00
eginer
ecc9faa0b9
super_ci density matrix seems to work
2019-10-22 19:39:49 +02:00
eginer
c518296711
Merge branch 'casscf_good' into features_casscf
2019-10-22 19:01:44 +02:00
eginer
4c69e8fd00
modified core_inact dimension
2019-10-22 19:01:31 +02:00
eginer
fb73acf38d
super_ci dm not working
2019-10-22 18:56:26 +02:00
eginer
d1145b48db
added swap_orb.irp.f
2019-10-22 14:18:25 +02:00
eginer
7df04ab04e
removed useless files in casscf
2019-10-22 10:39:27 +02:00
eginer
9c1932eb04
fixed casscf
2019-10-21 19:35:08 +02:00
eginer
6a41ec1da4
casscf really good
2019-10-21 19:19:26 +02:00
e61cf32ea3
Force GCC for dependencies
2019-10-21 17:40:54 +02:00
Emmanuel Giner LCT
e3cbde9ac8
merge alors
2019-10-21 17:35:48 +02:00
Emmanuel Giner LCT
37a295eec1
Merge branch 'dev-lct' of https://github.com/QuantumPackage/qp2 into dev-lct
2019-10-21 17:33:04 +02:00
Emmanuel Giner LCT
68fa6c332e
minor modifs
2019-10-21 17:32:38 +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
