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
be7cfe2d88
Merge branch 'master' into dev
2019-10-21 17:41:05 +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 )
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* 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
af01bbe2d5
Merge branch 'dev-lct' into master
2019-10-21 15:06:09 +02:00
1bf836d4a3
Bugfix ( #67 )
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* Fixing opam installation
* Fixed 6-31 basis sets
* Bug in quickstart
* Use irpf90 v1.7.6
* Fix IRPF90 Path
2019-10-21 15:00:36 +02:00
c8530a5dc6
Fix IRPF90 Path
2019-10-21 14:33:10 +02:00
8732c21765
Fix IRPF90 Path
2019-10-21 14:32:17 +02:00
280ad99c79
Merge branch 'master' into bugfix
2019-10-21 14:14:45 +02:00
9ef3e904de
Merge branch 'bugfix' of github.com:QuantumPackage/qp2 into bugfix
2019-10-21 14:13:32 +02:00
924d505d17
Use irpf90 v1.7.6
2019-10-21 14:11:47 +02:00
304c682a60
Biblio ( #66 )
2019-10-17 23:50:42 +02:00
df55cb7024
Merge branch 'master' into biblio
2019-10-17 23:49:47 +02:00
0f2e28f773
Published
2019-10-17 23:39:23 +02:00
0444c8daae
Merge branch 'master' into biblio
2019-10-17 23:38:21 +02:00
4f332ee494
Fixed 6-31G and quickstart ( #65 )
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* Fixed 6-31 basis sets
* Bug in quickstart
2019-10-01 10:38:29 +02:00
921edf36b1
Merge branch 'master' into bugfix
2019-10-01 09:46:21 +02:00
Emmanuel Giner LCT
bfe52ed56f
fixed bug in HF_exchange
2019-09-26 17:03:47 +02:00
d91de1bc2b
Bug in quickstart
2019-09-26 12:48:43 +02:00
9f6cedde85
Fixed 6-31 basis sets
2019-09-26 11:00:31 +02:00
Emmanuel Giner LCT
c8cd161162
trying to fix the casscf
2019-09-18 13:55:16 +02:00
2d61610022
Biblio ( #64 )
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* Update biblio
* Update paper
* Journal missing in research.bib
* Added paper
* Fixed Pierre Francois
* 2 papers
2019-09-10 16:49:08 +02:00
ca5c0b573b
Merge branch 'biblio' of github.com:QuantumPackage/qp2 into biblio
2019-09-10 16:48:29 +02:00
a4b8ab668e
2 papers
2019-09-10 16:47:50 +02:00
