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
a4e328d40d
Added EPYC config file
2019-05-28 15:39:09 +02:00
e98f745dba
Removed install and uninstall from create_executables_list.sh
2019-05-28 15:39:09 +02:00
bdc56d4ee3
Merge pull request #42 from QuantumPackage/dev-lcpq
...
Dev lcpq
2019-05-28 13:51:38 +02:00
7f5448fd9e
Merge branch 'master' into dev-lcpq
2019-05-28 13:50:32 +02:00
20ca64fec9
Updated atomic data
2019-05-28 11:42:36 +02:00
b5111d0f62
Update documentation and qp_set_frozne_core
2019-05-28 10:23:50 +02:00
2a2d1050b5
Fixed tests
2019-05-27 19:03:58 +02:00
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
ef0e239c6c
Merge branch 'dev-lcpq' of github.com:QuantumPackage/qp2 into dev-lcpq
2019-05-27 12:09:07 +02:00
e6a42a950b
Fixing travis
2019-05-27 12:08:51 +02:00
de5f962429
research.bib
2019-05-27 12:08:51 +02:00
7ddc21ee5b
Deterministic PT2 for < 1000 dets
2019-05-27 12:08:51 +02:00
c376dec776
Added EPYC config file
2019-05-27 12:08:51 +02:00
6305e91cdd
Removed install and uninstall from create_executables_list.sh
2019-05-27 12:08:51 +02:00
edcdc23d43
Changed QP2 logo
2019-05-27 12:08:51 +02:00
137c67c9e8
Allow qp_edit to increase n_det
2019-05-27 12:08:51 +02:00
81a3997853
Added flag for small/large core
2019-05-27 12:08:50 +02:00
122650e6d9
Dynamic weights for better selection
2019-05-27 12:08:50 +02:00
89843eaf0b
Error msg
2019-05-27 12:08:50 +02:00
82986ef3de
Fixing travis
2019-05-27 12:08:50 +02:00
4a99ad8252
Removed test in reverse
2019-05-27 12:08:31 +02:00
b086a3a33c
Commented index_reverse and acceleration
2019-05-27 12:08:31 +02:00
7a8f3785a1
Removed unused variable
2019-05-27 12:08:31 +02:00
fe47bc818c
research.bib
2019-05-27 11:02:52 +02:00
72e4e96ea5
Merge branch 'dev-lcpq' of github.com:QuantumPackage/qp2 into dev-lcpq
2019-05-27 10:46:14 +02:00
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
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
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
