453cfa0b65
Improved weights
2019-06-05 15:07:36 +02:00
Emmanuel Giner LCT
71c186e67a
added gradients of the squared of the total density
2019-06-04 19:35:09 +02:00
04ca07a540
Modified weighted selection for exp
2019-06-04 18:13:52 +02:00
f514ba0acd
Fixed bug in deterministic variance
2019-06-04 18:11:50 +02:00
bd9816d6e3
Fixed ZMQ stalling because of pseudo_sym
2019-06-04 18:10:56 +02:00
6455b281ff
Compiles
2019-06-04 11:56:06 +02:00
a1c9ec2503
Merge branch 'dev-lcpq' of github.com:QuantumPackage/qp2 into dev-lcpq
2019-06-04 11:39:11 +02:00
4a72ca6b12
Added switch for multiple selection weights, including variance
2019-06-04 11:20:00 +02:00
ce0a5f4e70
Added selection factor
2019-06-04 11:16:20 +02:00
e53e7585f9
Fixed rPT2 small bug
2019-06-04 11:15:43 +02:00
fedc20dc31
rPT2 matching instead of pt2 matching
2019-06-04 11:14:42 +02:00
Barthelemy Pradines LCT
4093466b95
fixed little bug
2019-05-31 17:43:05 +02:00
Barthelemy Pradines LCT
419681278b
Merge branch 'dev-lct' of https://github.com/QuantumPackage/qp2 into dev-lct
2019-05-31 17:37:43 +02:00
Barthelemy Pradines LCT
e13175e328
added regular_range_Hartree_operator
2019-05-31 17:36:16 +02:00
Emmanuel Giner LCT
f343b5c00a
Merge branch 'dev-lcpq' into dev-lct
2019-05-31 15:35:35 +02:00
Emmanuel Giner LCT
9acc90d659
Merge branch 'dev-lct' of https://github.com/QuantumPackage/qp2 into dev-lct
2019-05-31 15:35:01 +02:00
anbenali
70536970b0
Fix small format issue in ECP
2019-05-29 12:03:06 -05:00
Emmanuel Giner LCT
76ead1cdfb
added ec_lyp
2019-05-28 19:31:47 +02:00
6d15bf2c6d
Merge branch 'dev-lcpq' of github.com:QuantumPackage/qp2 into dev-lcpq
2019-05-28 18:49:34 +02:00
96c17686b4
fixed bugs with dummy atom and becke grid
2019-05-28 18:49:21 +02:00
982855eeb5
AVX work with AMD
2019-05-28 15:39:11 +02:00
d50cca6f88
Updated atomic data
2019-05-28 15:39:11 +02:00
714d53363e
Update documentation and qp_set_frozne_core
2019-05-28 15:39:11 +02:00
7bc6c7e709
Fixed tests
2019-05-28 15:39:11 +02:00
926378c1bc
Fixed tests
2019-05-28 15:39:11 +02:00
f74e57ddef
Fixing travis
2019-05-28 15:39:11 +02:00
b86a5ba963
research.bib
2019-05-28 15:39:09 +02:00
3d70b0f9c2
Deterministic PT2 for < 1000 dets
2019-05-28 15:39:09 +02:00
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
