LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-31 07:35:38 +01:00
Code Releases Activity
1,363 Commits 30 Branches 18 Tags 80 MiB
0407def678
Commit Graph

1363 Commits

This Branch
This Branch
All Branches
Author SHA1 Message Date
Anouar Benali
f133cb1e9f 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
 2019-05-28 15:39:09 +02:00
Anthony Scemama
a4e328d40d Added EPYC config file 2019-05-28 15:39:09 +02:00
Anthony Scemama
e98f745dba Removed install and uninstall from create_executables_list.sh 2019-05-28 15:39:09 +02:00
Anthony Scemama
bdc56d4ee3
Merge pull request #42 from QuantumPackage/dev-lcpq 
Dev lcpq
 2019-05-28 13:51:38 +02:00
Anthony Scemama
7f5448fd9e
Merge branch 'master' into dev-lcpq 2019-05-28 13:50:32 +02:00
Anthony Scemama
20ca64fec9 Updated atomic data 2019-05-28 11:42:36 +02:00
Anthony Scemama
b5111d0f62 Update documentation and qp_set_frozne_core 2019-05-28 10:23:50 +02:00
Anthony Scemama
2a2d1050b5 Fixed tests 2019-05-27 19:03:58 +02:00
Anthony Scemama
d1716a8994 Fixed tests 2019-05-27 18:11:21 +02:00
Barthelemy Pradines LCT
da51f0960b Merge branch 'dev-lct' of https://github.com/QuantumPackage/qp2 into dev-lct 2019-05-27 15:17:26 +02:00
Barthelemy Pradines LCT
6584a0c707 added missing dependency inao_two_e_erf_ints/two_e_integrals_erf.irp.f 2019-05-27 15:17:10 +02:00
Anthony Scemama
ef0e239c6c Merge branch 'dev-lcpq' of github.com:QuantumPackage/qp2 into dev-lcpq 2019-05-27 12:09:07 +02:00
Anthony Scemama
e6a42a950b Fixing travis 2019-05-27 12:08:51 +02:00
Anthony Scemama
de5f962429 research.bib 2019-05-27 12:08:51 +02:00
Anthony Scemama
7ddc21ee5b Deterministic PT2 for < 1000 dets 2019-05-27 12:08:51 +02:00
Anthony Scemama
c376dec776 Added EPYC config file 2019-05-27 12:08:51 +02:00
Anthony Scemama
6305e91cdd Removed install and uninstall from create_executables_list.sh 2019-05-27 12:08:51 +02:00
Anthony Scemama
edcdc23d43 Changed QP2 logo 2019-05-27 12:08:51 +02:00
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