LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-07 14:03:37 +01:00
Code Releases Activity
2,095 Commits 30 Branches 18 Tags 79 MiB
e65d7913bf
Commit Graph

2095 Commits

This Branch
This Branch
All Branches
Author SHA1 Message Date
Anthony Scemama
137c67c9e8 Allow qp_edit to increase n_det 2019-05-27 12:08:51 +02:00
Anthony Scemama
81a3997853 Added flag for small/large core 2019-05-27 12:08:50 +02:00
Anthony Scemama
122650e6d9 Dynamic weights for better selection 2019-05-27 12:08:50 +02:00
Anthony Scemama
89843eaf0b Error msg 2019-05-27 12:08:50 +02:00
Anthony Scemama
82986ef3de Fixing travis 2019-05-27 12:08:50 +02:00
Anthony Scemama
4a99ad8252 Removed test in reverse 2019-05-27 12:08:31 +02:00
Anthony Scemama
b086a3a33c Commented index_reverse and acceleration 2019-05-27 12:08:31 +02:00
Anthony Scemama
7a8f3785a1 Removed unused variable 2019-05-27 12:08:31 +02:00
Anthony Scemama
fe47bc818c research.bib 2019-05-27 11:02:52 +02:00
Anthony Scemama
72e4e96ea5 Merge branch 'dev-lcpq' of github.com:QuantumPackage/qp2 into dev-lcpq 2019-05-27 10:46:14 +02:00
Anthony Scemama
d4f3ddcc78 Deterministic PT2 for < 1000 dets 2019-05-27 10:46:01 +02:00
Anouar Benali
452bd1142f NCSU ECP and Basis set (#41) 
* 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

*  ECP from ncsu

* Update Readme file with description of Basis Set
 2019-05-24 16:19:34 -05:00
anbenali
5d951efd51 Update Readme file with description of Basis Set 2019-05-24 13:55:43 -05:00
Anthony Scemama
d9189285a7 Added EPYC config file 2019-05-24 19:25:46 +02:00
anbenali
0b3cd3fdef ECP from ncsu 2019-05-24 12:19:23 -05:00
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
Anthony Scemama
a7c467c708 Removed install and uninstall from create_executables_list.sh 2019-05-15 16:37:43 +02:00
Anthony Scemama
9f7b159fe1 Merge branch 'dev-lct' into dev-lcpq 2019-05-15 16:17:26 +02:00
Anthony Scemama
2702d3b023 removed eqv -> not 2019-05-15 16:13:41 +02:00
Anthony Scemama
186ca2434f Fixed local.rc 2019-05-15 16:02:41 +02:00
Anthony Scemama
a0f6165ff3 Changed QP2 logo 2019-05-15 15:56:21 +02:00
Anthony Scemama
e85a83bad0 Allow qp_edit to increase n_det 2019-05-15 15:46:42 +02:00
Anthony Scemama
c994a8872a Added flag for small/large core 2019-05-15 15:46:23 +02:00
Anthony Scemama
098643d22f Dynamic weights for better selection 2019-05-15 12:29:39 +02:00
Anthony Scemama
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
Anthony Scemama
68fc52c219 Fixing travis 2019-04-10 19:41:07 +02:00
Anthony Scemama
1a9698301d Removed test in reverse 2019-04-10 18:55:01 +02:00
Anthony Scemama
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