eginer
9c1932eb04
fixed casscf
2019-10-21 19:35:08 +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
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
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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
44a0c4a833
Merge branch 'master' into dev-lcpq
2019-08-21 16:31:15 +02:00
6148624fe7
Optimized qp_edit -n ( #60 )
2019-08-21 16:29:23 +02:00
3120017773
Merge branch 'dev-lcpq' of github.com:QuantumPackage/qp2 into dev-lcpq
2019-08-21 14:56:25 +02:00
Thomas Applencourt
8b14e190a9
Fix spurious EOF
2019-08-20 01:12:05 +02:00
f14bd1bc6f
Merge branch 'master' into dev-lct
2019-08-19 20:18:18 +02:00
3bd85aec2d
Merge branch 'master' into dev-lcpq
2019-08-19 20:17:50 +02:00
f4f75509db
Biblio ( #58 )
...
* Update biblio
* Update paper
* Journal missing in research.bib
2019-08-19 20:16:33 +02:00
0be3f16c36
Merge branch 'master' into casscf
2019-08-19 20:14:26 +02:00
fcade8c8f7
Fixed installation issues with OPAM
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* Changed native into SSE4.2 in gfortran.cfg
* Fixed rm opam_installer
* Fixing opam installation
* Introduce NO_CACHE in configure for daily test
2019-08-19 20:11:39 +02:00
cd2b606daa
Biblio ( #57 )
...
* Update biblio
* Update paper
2019-08-19 18:57:43 +02:00
9fcdf9125b
Merge branch 'bugfix' into dev-lcpq
2019-08-19 18:40:42 +02:00
02500848d8
Introduce NO_CACHE in configure for daily test
2019-08-19 17:56:00 +02:00
c09c7592e8
Merge branch 'master' into bugfix
2019-08-19 17:55:11 +02:00
b65400c544
Update biblio ( #55 )
2019-08-19 13:14:01 +02:00
a8a43100a5
Exclude temp files in tar
2019-08-02 13:03:14 +02:00
2c0ad8ccc5
Reduced size of qp2.png
2019-08-02 12:41:24 +02:00
1e7f837d2f
Router/dealer in qp_tunnel
2019-08-01 12:11:10 +02:00
0950d03f09
Improving scaling of pt2 with network
2019-07-31 20:56:00 +02:00
d0419b4f0a
Fix configure
2019-07-31 16:25:23 +02:00
dad72314de
Merge branch 'dev' into casscf
2019-07-26 12:41:27 +02:00
e5825418a5
Merge branch 'dev' into dev-lct
2019-07-26 12:41:16 +02:00
c34808d05c
Merge branch 'dev' into dev-lcpq
2019-07-26 12:41:10 +02:00
e498c21268
Merge branch 'master' into dev
2019-07-26 12:40:59 +02:00
faaba29eb7
Fix rm opam_installer.sh ( #53 )
...
* Changed native into SSE4.2 in gfortran.cfg
* Fixed rm opam_installer
2019-07-26 12:39:58 +02:00
dedd2b9087
Fixed rm opam_installer
2019-07-26 12:38:34 +02:00
b483783c13
Changed native into SSE4.2 in gfortran.cfg
2019-07-24 13:22:40 +02:00
