anbenali
|
83a9ce67db
|
Adding Basis Sets and ECP from NCSU. When available He core ECP are chosen instead of large core. This applies to Na Mg Al Si P S Cl and Ar
|
2019-05-24 12:18:48 -05:00 |
|
Pierre Loos
|
5e732b0f61
|
modified stuffs
|
2019-05-23 16:06:37 +02:00 |
|
Emmanuel Giner LCT
|
35cdb13bd4
|
added some stuffs for getting the bielec integrals
|
2019-05-20 08:54:39 +02:00 |
|
Emmanuel Giner LCT
|
a7c1a04840
|
added get integral ao with two index only
|
2019-05-16 12:18:43 +02:00 |
|
Anthony Scemama
|
1d33bd119b
|
Merge pull request #39 from QuantumPackage/dev-lcpq
Dev lcpq
|
2019-05-16 09:28:46 +02:00 |
|
|
|
a7c467c708
|
Removed install and uninstall from create_executables_list.sh
|
2019-05-15 16:37:43 +02:00 |
|
|
|
9f7b159fe1
|
Merge branch 'dev-lct' into dev-lcpq
|
2019-05-15 16:17:26 +02:00 |
|
|
|
2702d3b023
|
removed eqv -> not
|
2019-05-15 16:13:41 +02:00 |
|
|
|
186ca2434f
|
Fixed local.rc
|
2019-05-15 16:02:41 +02:00 |
|
|
|
a0f6165ff3
|
Changed QP2 logo
|
2019-05-15 15:56:21 +02:00 |
|
|
|
e85a83bad0
|
Allow qp_edit to increase n_det
|
2019-05-15 15:46:42 +02:00 |
|
|
|
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 |
|
