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499 Commits 30 Branches 18 Tags 61 MiB
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499 Commits

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Author SHA1 Message Date
Anthony Scemama
0f8ea82d68 Don't recompute 1st Davidson iteration 2019-11-18 15:56:26 +01:00
Anthony Scemama
328672f6be Comments 2019-10-30 15:28:46 +01:00
Anthony Scemama
4087f1ebbc Update fci tests 2019-10-29 18:00:09 +01:00
Anthony Scemama
35f7b26ec5 Fixed bug in get_d0 2019-10-29 12:15:20 +01:00
Anthony Scemama
7237e885c3 Removed debbuging code 2019-10-29 01:26:34 +01:00
Anthony Scemama
b7fc1b94a6 Fixed bug in singles 2019-10-29 01:22:42 +01:00
Anthony Scemama
634aa4d7a3
Update README.md 2019-10-28 19:20:02 +01:00
Anthony Scemama
ced612bd06 Shortened file names 2019-10-28 18:24:48 +01:00
Anthony Scemama
d516a57650
Merge pull request #70 from QuantumPackage/dev-lct 
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
Anthony Scemama
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
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