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 )
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* 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
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
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
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
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
68fc52c219
Fixing travis
2019-04-10 19:41:07 +02:00
1a9698301d
Removed test in reverse
2019-04-10 18:55:01 +02:00
178a8f5760
Commented index_reverse and acceleration
2019-04-10 17:19:44 +02:00
Anthony Scemama
016de173e1
Merge pull request #38 from QuantumPackage/master
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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
Emmanuel Giner
1228effa85
minor modifs
2019-04-08 16:15:13 +02:00
Anthony Scemama
e9be29933c
Merge branch 'dev' into master
2019-04-08 11:37:29 +02:00
a7a280d9a2
Removed ocaml compiler version from configure
2019-04-08 10:50:23 +02:00
