|
|
c994a8872a
|
Added flag for small/large core
|
2019-05-15 15:46:23 +02:00 |
|
|
|
098643d22f
|
Dynamic weights for better selection
|
2019-05-15 12:29:39 +02:00 |
|
|
|
662d141cd3
|
Error msg
|
2019-05-15 11:16:59 +02:00 |
|
Emmanuel Giner LCT
|
7e679b11b1
|
modified core_inact_act_virt.irp.f
|
2019-05-10 16:00:04 +02:00 |
|
Emmanuel Giner LCT
|
514975be09
|
Merge branch 'dev-lct' of https://github.com/QuantumPackage/qp2 into dev-lct
|
2019-05-09 23:58:52 +02:00 |
|
Emmanuel Giner LCT
|
cc578279e7
|
added rotate mos
|
2019-05-09 23:58:36 +02:00 |
|
Emmanuel Giner LCT
|
6673fc40eb
|
modified print_ci_vectors
|
2019-05-07 12:14:39 +02:00 |
|
Emmanuel Giner LCT
|
64b4d5d4d7
|
Merge branch 'master' into dev-lct
|
2019-05-07 11:17:54 +02:00 |
|
Emmanuel Giner LCT
|
d8a1fa8ad4
|
Merge remote-tracking branch 'origin/dev' into dev-lct
|
2019-05-07 11:17:34 +02:00 |
|
eginer
|
0d2a2fe327
|
pseudo check of the symmetry
|
2019-04-26 17:56:57 +02:00 |
|
eginer
|
4fd5c4b75b
|
added check_sym
|
2019-04-26 17:32:52 +02:00 |
|
eginer
|
0b3c2804a2
|
added check_sym
|
2019-04-26 17:31:15 +02:00 |
|
Emmanuel Giner
|
645148d74c
|
updated MO_label.mli
|
2019-04-17 17:32:07 +02:00 |
|
Alice Cuzzocrea
|
f64ce601f5
|
Merge branch 'master' of https://github.com/QuantumPackage/qp2
|
2019-04-12 13:34:55 +02:00 |
|
Alice Cuzzocrea
|
9804c8bc6e
|
Add -lpthread in configure
|
2019-04-12 13:34:17 +02:00 |
|
eginer
|
d27a53b198
|
added MCSCF type (for PETER)
|
2019-04-11 17:04:49 +02:00 |
|
|
|
68fc52c219
|
Fixing travis
|
2019-04-10 19:41:07 +02:00 |
|
|
|
1a9698301d
|
Removed test in reverse
|
2019-04-10 18:55:01 +02:00 |
|
|
|
178a8f5760
|
Commented index_reverse and acceleration
|
2019-04-10 17:19:44 +02:00 |
|
Anthony Scemama
|
016de173e1
|
Merge pull request #38 from QuantumPackage/master
Fix travis with opam
|
2019-04-09 19:14:01 +02:00 |
|
Emmanuel Giner
|
6352e442ca
|
added qp_set_frozen_large_core
|
2019-04-09 16:03:54 +02:00 |
|
Emmanuel Giner
|
400427157d
|
added the definition of the input density in the AO basis
|
2019-04-09 00:10:01 +02:00 |
|
Anthony Scemama
|
a43b3a3e71
|
Removed ocaml compiler version from configure (#37)
|
2019-04-08 10:44:54 -05:00 |
|
Emmanuel Giner
|
06f9010c12
|
Merge branch 'dev' into dev-lct
|
2019-04-08 16:16:15 +02:00 |
|
Emmanuel Giner
|
1228effa85
|
minor modifs
|
2019-04-08 16:15:13 +02:00 |
|
Anthony Scemama
|
e9be29933c
|
Merge branch 'dev' into master
|
2019-04-08 11:37:29 +02:00 |
|
|
|
a7a280d9a2
|
Removed ocaml compiler version from configure
|
2019-04-08 10:50:23 +02:00 |
|
|
|
8deb6ae0d7
|
Merge branch 'dev' into dev-lcpq
|
2019-04-01 18:03:26 +02:00 |
|
|
|
1db465d0f9
|
Merge branch 'dev-lcpq' of github.com:QuantumPackage/qp2 into dev-lcpq
|
2019-04-01 18:03:12 +02:00 |
|
|
|
b877e032c3
|
Merge branch 'master' into dev
|
2019-04-01 18:02:55 +02:00 |
|
|
|
148add1a73
|
Fix bug when a blank space precedes program
|
2019-04-01 18:02:34 +02:00 |
|
Anthony Scemama
|
061646976a
|
Merge pull request #31 from QuantumPackage/dev-lct
Fixed a bug for the use of X atoms in DFT
|
2019-03-28 16:17:25 +01:00 |
|
Anthony Scemama
|
7f5b9c5495
|
Merge pull request #34 from QuantumPackage/dev-lct
Dev lct
|
2019-03-28 16:17:11 +01:00 |
|
Anthony Scemama
|
c23b99da6a
|
merge master (#35)
* Updated research.bib
* added no core densities
* Force sexplib version 0.11.0
|
2019-03-28 10:09:03 -05:00 |
|
|
|
a9a4b00afd
|
Fixing opam
|
2019-03-28 08:56:25 +01:00 |
|
|
|
d3d8f8731b
|
Fixing bwrap
|
2019-03-27 22:05:52 +01:00 |
|
Emmanuel Giner
|
39727d793f
|
Merge branch 'master' into dev-lct
|
2019-03-27 18:30:18 +01:00 |
|
Emmanuel Giner
|
7417c736af
|
Merge branch 'dev-lcpq' into dev-lct
|
2019-03-27 18:30:13 +01:00 |
|
Emmanuel Giner
|
d616e9c566
|
add normalize_dm
|
2019-03-27 18:29:08 +01:00 |
|
|
|
e8d8f73475
|
Force sexplib version 0.11.0
|
2019-03-27 17:37:35 +01:00 |
|
Emmanuel Giner
|
37bed49303
|
Merge pull request #32 from QuantumPackage/master
Merge master into dev-lct
|
2019-03-27 13:42:14 +01:00 |
|
Emmanuel Giner
|
19cb312097
|
Merge branch 'master' into dev-lct
|
2019-03-27 13:15:56 +01:00 |
|
Emmanuel Giner
|
2cd5694e0f
|
fixed bug for X atoms in grid DFT
|
2019-03-27 13:14:55 +01:00 |
|
Emmanuel Giner
|
02968f569e
|
fixed bug for dummy atoms X
|
2019-03-27 12:56:32 +01:00 |
|
Anthony Scemama
|
98f46b3cee
|
Merge pull request #30 from mveril/cleaning-qp-plugins-download
Cleaning qp_plugins code for download git repo
|
2019-03-24 14:51:53 +01:00 |
|
|
|
c180a534d7
|
Cleaning code for qp_plugins download for git repo
|
2019-03-23 20:05:29 +01:00 |
|
Anthony Scemama
|
832dbe10fa
|
Merge pull request #29 from mveril/repo-custom-name
Add the posiblity to set custom name when we download git repo
|
2019-03-23 16:08:15 +01:00 |
|
|
|
43f921fffb
|
Add the posiblity to set custom name when we download git repo
|
2019-03-23 13:26:29 +01:00 |
|
Anthony Scemama
|
45fc547531
|
OCaml Core is removed
|
2019-03-22 22:05:46 +01:00 |
|
Anthony Scemama
|
c960dfd245
|
Merge branch 'master' into dev
|
2019-03-21 00:45:59 +01:00 |
|
