Anouar Benali
452bd1142f
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
2019-05-24 16:19:34 -05:00
Anthony Scemama
1d33bd119b
Merge pull request #39 from QuantumPackage/dev-lcpq
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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
8deb6ae0d7
Merge branch 'dev' into dev-lcpq
2019-04-01 18:03:26 +02:00
1db465d0f9
Merge branch 'dev-lcpq' of github.com:QuantumPackage/qp2 into dev-lcpq
2019-04-01 18:03:12 +02:00
b877e032c3
Merge branch 'master' into dev
2019-04-01 18:02:55 +02:00
148add1a73
Fix bug when a blank space precedes program
2019-04-01 18:02:34 +02:00
Anthony Scemama
061646976a
Merge pull request #31 from QuantumPackage/dev-lct
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Fixed a bug for the use of X atoms in DFT
2019-03-28 16:17:25 +01:00
Anthony Scemama
7f5b9c5495
Merge pull request #34 from QuantumPackage/dev-lct
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Dev lct
2019-03-28 16:17:11 +01:00
Anthony Scemama
c23b99da6a
merge master ( #35 )
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* Updated research.bib
* added no core densities
* Force sexplib version 0.11.0
2019-03-28 10:09:03 -05:00
a9a4b00afd
Fixing opam
2019-03-28 08:56:25 +01:00
d3d8f8731b
Fixing bwrap
2019-03-27 22:05:52 +01:00
Emmanuel Giner
39727d793f
Merge branch 'master' into dev-lct
2019-03-27 18:30:18 +01:00
Emmanuel Giner
7417c736af
Merge branch 'dev-lcpq' into dev-lct
2019-03-27 18:30:13 +01:00
Emmanuel Giner
d616e9c566
add normalize_dm
2019-03-27 18:29:08 +01:00
e8d8f73475
Force sexplib version 0.11.0
2019-03-27 17:37:35 +01:00
Emmanuel Giner
37bed49303
Merge pull request #32 from QuantumPackage/master
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Merge master into dev-lct
2019-03-27 13:42:14 +01:00
Emmanuel Giner
19cb312097
Merge branch 'master' into dev-lct
2019-03-27 13:15:56 +01:00
Emmanuel Giner
2cd5694e0f
fixed bug for X atoms in grid DFT
2019-03-27 13:14:55 +01:00
