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1,363 Commits 30 Branches 18 Tags 79 MiB
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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