10
0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-06-19 19:52:20 +02:00
Commit Graph

546 Commits

Author SHA1 Message Date
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
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
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)
* 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)
* 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
0c81adfd51 Merge branch 'master' into biblio 2019-09-10 16:43:17 +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
a68c5e817f
Merge branch 'master' into biblio 2019-09-02 10:11:41 +02:00
74730032ca Fixed Pierre Francois 2019-09-02 10:09:12 +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
bcd44c30c7 Added paper 2019-08-28 13:05:03 +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
3f34e43418 Merge
* master: (3 commits)
  Optimized qp_edit -n (#60)
  Fix spurious EOF
  ...
2019-08-21 16:39:09 +02:00
44a0c4a833 Merge branch 'master' into dev-lcpq 2019-08-21 16:31:15 +02:00