|
|
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 |
|
|
|
1383368ccc
|
Merge
* master: (3 commits)
Optimized qp_edit -n (#60)
Fix spurious EOF
...
|
2019-08-21 16:40:03 +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 |
|
|
|
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 |
|
|
|
3c353e990b
|
Merge branch 'master' into dev
|
2019-08-19 20:17:33 +02:00 |
|
|
|
f4f75509db
|
Biblio (#58)
* Update biblio
* Update paper
* Journal missing in research.bib
|
2019-08-19 20:16:33 +02:00 |
|
|
|
6a091424d1
|
Journal missing in research.bib
|
2019-08-19 20:15:18 +02:00 |
|
|
|
9030a2812c
|
Merge branch 'biblio' of github.com:QuantumPackage/qp2 into biblio
|
2019-08-19 20:14:40 +02:00 |
|
|
|
0be3f16c36
|
Merge branch 'master' into casscf
|
2019-08-19 20:14:26 +02:00 |
|
|
|
57541e2cfd
|
Merge branch 'master' into biblio
|
2019-08-19 20:12:13 +02:00 |
|
|
|
fcade8c8f7
|
Fixed installation issues with OPAM
* 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 |
|
|
|
709ad99b50
|
Merge branch 'master' into biblio
|
2019-08-19 18:57:26 +02:00 |
|
|
|
6619ecb8ac
|
Update paper
|
2019-08-19 18:42:51 +02:00 |
|
|
|
9fcdf9125b
|
Merge branch 'bugfix' into dev-lcpq
|
2019-08-19 18:40:42 +02:00 |
|
