Emmanuel Giner LCT
53242a66b7
perturbative rdm gives an error of 1 percent with respect to the pt2
2019-10-28 23:43:18 +01:00
Emmanuel Giner LCT
d80e36961b
working on perturbative rdm
2019-10-28 16:07:44 +01:00
Emmanuel Giner LCT
893ee6b654
pert 2rdm work for the Li atom with HF
2019-10-26 17:05:16 +02:00
Emmanuel Giner LCT
2bda93a97b
pert 2 rdm works for a single determinant
2019-10-26 16:20:43 +02:00
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
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
af01bbe2d5
Merge branch 'dev-lct' into master
2019-10-21 15:06:09 +02:00
1bf836d4a3
Bugfix ( #67 )
...
* 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
304c682a60
Biblio ( #66 )
2019-10-17 23:50:42 +02:00
4f332ee494
Fixed 6-31G and quickstart ( #65 )
...
* Fixed 6-31 basis sets
* Bug in quickstart
2019-10-01 10:38:29 +02:00
Emmanuel Giner LCT
bfe52ed56f
fixed bug in HF_exchange
2019-09-26 17:03:47 +02:00
Emmanuel Giner LCT
c8cd161162
trying to fix the casscf
2019-09-18 13:55:16 +02:00
2d61610022
Biblio ( #64 )
...
* Update biblio
* Update paper
* Journal missing in research.bib
* Added paper
* Fixed Pierre Francois
* 2 papers
2019-09-10 16:49:08 +02:00
618d4ca8b3
Merge pull request #63 from QuantumPackage/bugfix
...
Bugfix
2019-09-02 17:54:23 +02:00
6d9cb6ea05
Merge branch 'master' into bugfix
2019-09-02 17:25:53 +02:00
5efd47339a
Checking number of electrons in MOs
2019-09-02 16:03:40 +02:00
2b0f3282f8
Biblio ( #62 )
...
* Update biblio
* Update paper
* Journal missing in research.bib
* Added paper
* Fixed Pierre Francois
2019-09-02 10:12:09 +02:00
Emmanuel Giner LCT
2e32cd2267
changed some radiis for DFT
2019-08-30 20:00:29 +02:00
Emmanuel Giner LCT
879a83f1f7
Merge branch 'dev-lct' of https://github.com/QuantumPackage/qp2 into dev-lct
2019-08-30 16:31:17 +02:00
Emmanuel Giner LCT
bee191ee28
working on casscf
2019-08-30 16:30:50 +02:00
b0ed52c0b0
Biblio ( #61 )
2019-08-28 13:05:54 +02:00
4a5806a642
Comments
2019-08-26 23:12:31 +02:00
dced248acd
Fixing bug in qp_edit
2019-08-23 18:35:45 +02:00
cc2e58448e
Fixed save_natorb
2019-08-23 15:52:10 +02:00
d1c0d179dc
We always give max 10k dets in qp_edit. Read-only if more
2019-08-22 19:43:34 +02:00
00f7397a47
Faster determinants in OCaml
2019-08-22 01:03:08 +02:00
6ee1e7b49e
Merge branch 'dev-lcpq' of github.com:QuantumPackage/qp2 into dev-lcpq
2019-08-21 17:18:03 +02:00
a65e4d07a3
Merge
...
* master: (3 commits)
Optimized qp_edit -n (#60 )
Fix spurious EOF
...
2019-08-21 16:40:07 +02:00
bdb819f389
Merge
...
* master: (3 commits)
Optimized qp_edit -n (#60 )
Fix spurious EOF
...
2019-08-21 16:40:00 +02:00
