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491 Commits 30 Branches 18 Tags 79 MiB
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Author SHA1 Message Date
Emmanuel Giner LCT
ecd1e840b5 working on some bugs for pert 2rdm 2019-10-29 00:55:04 +01:00
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
Anthony Scemama
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
Anthony Scemama
af01bbe2d5
Merge branch 'dev-lct' into master 2019-10-21 15:06:09 +02:00
Anthony Scemama
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
Anthony Scemama
304c682a60
Biblio (#66) 2019-10-17 23:50:42 +02:00
Anthony Scemama
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
Anthony Scemama
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
Anthony Scemama
618d4ca8b3
Merge pull request #63 from QuantumPackage/bugfix 
Bugfix
 2019-09-02 17:54:23 +02:00
Anthony Scemama
6d9cb6ea05
Merge branch 'master' into bugfix 2019-09-02 17:25:53 +02:00
Anthony Scemama
5efd47339a Checking number of electrons in MOs 2019-09-02 16:03:40 +02:00
Anthony Scemama
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
Anthony Scemama
b0ed52c0b0
Biblio (#61) 2019-08-28 13:05:54 +02:00
Anthony Scemama
4a5806a642 Comments 2019-08-26 23:12:31 +02:00
Anthony Scemama
dced248acd Fixing bug in qp_edit 2019-08-23 18:35:45 +02:00
Anthony Scemama
cc2e58448e Fixed save_natorb 2019-08-23 15:52:10 +02:00
Anthony Scemama
d1c0d179dc We always give max 10k dets in qp_edit. Read-only if more 2019-08-22 19:43:34 +02:00
Anthony Scemama
00f7397a47 Faster determinants in OCaml 2019-08-22 01:03:08 +02:00
Anthony Scemama
6ee1e7b49e Merge branch 'dev-lcpq' of github.com:QuantumPackage/qp2 into dev-lcpq 2019-08-21 17:18:03 +02:00
Anthony Scemama
a65e4d07a3 Merge 
* master: (3 commits)
  Optimized qp_edit -n (#60)
  Fix spurious EOF
  ...
 2019-08-21 16:40:07 +02:00