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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-07-16 07:50:21 +02:00
Commit Graph

2178 Commits

Author SHA1 Message Date
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
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
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
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
Dev lct
2019-03-28 16:17:11 +01:00
Anthony Scemama
c23b99da6a merge master (#35)
* 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
Merge master into dev-lct
2019-03-27 13:42:14 +01:00