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Commit Graph

212 Commits

Author SHA1 Message Date
b086a3a33c Commented index_reverse and acceleration 2019-05-27 12:08:31 +02:00
7a8f3785a1 Removed unused variable 2019-05-27 12:08:31 +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
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
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
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
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
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
Emmanuel Giner
02968f569e fixed bug for dummy atoms X 2019-03-27 12:56:32 +01:00
Anthony Scemama
98f46b3cee
Merge pull request #30 from mveril/cleaning-qp-plugins-download
Cleaning qp_plugins code for download git repo
2019-03-24 14:51:53 +01:00
c180a534d7 Cleaning code for qp_plugins download for git repo 2019-03-23 20:05:29 +01:00
Anthony Scemama
832dbe10fa
Merge pull request #29 from mveril/repo-custom-name
Add the posiblity to set custom name when we download git repo
2019-03-23 16:08:15 +01:00
43f921fffb Add the posiblity to set custom name when we download git repo 2019-03-23 13:26:29 +01:00
Anthony Scemama
45fc547531
OCaml Core is removed 2019-03-22 22:05:46 +01:00
Anthony Scemama
c960dfd245
Merge branch 'master' into dev 2019-03-21 00:45:59 +01:00
Anthony Scemama
b2f93a3d8d
Merge pull request #28 from QuantumPackage/dev-lct
Dev lct
2019-03-21 00:45:36 +01:00
Emmanuel Giner
24acfa6938 Merge branch 'dev' into dev-lct 2019-03-21 00:14:17 +01:00
Anthony Scemama
da1f0766dc
Merge pull request #26 from QuantumPackage/dev-lcpq
OCaml Core is not needed anymore
2019-03-21 00:11:39 +01:00
Emmanuel Giner
dec1fe10ba Merge remote-tracking branch 'origin/dev' into dev-lct 2019-03-21 00:07:03 +01:00
8709ea8202 Fixed triplet 2019-03-20 13:39:04 +01:00
dc5568c1cb Fixed selection for multiple states 2019-03-20 12:49:12 +01:00