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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
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
c22814c27c Removed unused variable 2019-03-20 13:45:25 +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
34f701f8cd Minor change in Python scripts 2019-03-20 12:43:32 +01:00
Emmanuel Giner
378d6bc515 Merge branch 'dev-lct' of https://github.com/QuantumPackage/qp2 into dev-lct 2019-03-19 17:09:45 +01:00
Emmanuel Giner
b60c235623 added no core densities 2019-03-19 17:09:36 +01:00
7fa6dc9334 Updated research.bib 2019-03-13 16:04:00 +01:00
f4e305c0a4 Doc' 2019-03-13 15:56:44 +01:00
9dd8e5b886 Merge branch 'dev' into dev-lcpq 2019-03-13 15:51:31 +01:00
c8fc779c4f Merge branch 'master' into dev-lcpq 2019-03-13 15:51:28 +01:00
515925dd7c Merge branch 'master' into dev 2019-03-13 15:50:45 +01:00
09eab3db06 Removed core 2019-03-13 15:49:57 +01:00
a145334269 Removed Core from qp_run 2019-03-13 14:44:21 +01:00
a38148cc4d
run_slave_cipsi was wrongly commented out 2019-03-13 14:42:07 +01:00
f203fbad2d Removing Core 2019-03-13 14:08:02 +01:00
86b982c769 Forcing core v0.11.3 because v0.12 is broken 2019-03-13 11:40:15 +01:00
da3ba4ef4b Removed Core from qp_create_ezfio.ml 2019-03-13 11:35:21 +01:00
83d3cafbb2 Removed Core from MO_class.ml 2019-03-13 10:42:18 +01:00
6011ed7a2e Merge branch 'master' into dev-lcpq 2019-03-13 09:45:25 +01:00
1edf8c2e84 Merge branch 'master' of github.com:QuantumPackage/qp2 2019-03-13 09:44:50 +01:00
7d1a2c6990 README 2019-03-13 09:44:46 +01:00
Anthony Scemama
c4e385a2f7
Merge pull request #25 from QuantumPackage/dev-lct
Bug fix in gradients of density for multi state
2019-03-12 18:52:40 +01:00
Thomas Applencourt
acb3bbc615
Update .gitignore 2019-03-12 10:51:09 -05:00
Emmanuel Giner
e553d8c5ba merging 2019-03-12 16:28:51 +01:00
Emmanuel Giner
e124406413 bug fixed in dev-lct 2019-03-12 16:27:48 +01:00
Anthony Scemama
58d977a66b
Merge pull request #24 from QuantumPackage/dev-lct
added swap_mos.irp.f
2019-03-11 13:48:26 +01:00
eginer
1f647c595d added swap_mos.irp.f 2019-03-11 12:22:44 +01:00
Anthony Scemama
658388a422
sort_by_fock_energies
Dev lct
2019-03-09 11:43:32 +01:00
Emmanuel Giner
8705a7d5f7 added sort_by_fock_energies.irp.f 2019-03-08 18:12:15 +01:00
Anthony Scemama
fdfac1bb25
Merge pull request #22 from QuantumPackage/dev
Dev
2019-03-08 17:01:09 +01:00
Anthony Scemama
0e3013a71a
Merge pull request #21 from QuantumPackage/dev
Dev
2019-03-08 17:00:27 +01:00
Anthony Scemama
cab5c018cb
Merge pull request #20 from QuantumPackage/master
Bug fix
2019-03-08 16:59:54 +01:00
Anthony Scemama
f1bafe47c0
Merge pull request #19 from QuantumPackage/dev-lct
fixed h_core energy for multistate
2019-03-08 16:58:55 +01:00
Barthélémy Pradines
adbb78a5ff fixed h_core energy for multistate 2019-03-08 16:14:43 +01:00
be902c6636 Merge branch 'develop' into develop-lcpq 2019-03-07 18:38:42 +01:00
ec792dd46b Merge branch 'master' into develop 2019-03-07 18:37:53 +01:00
5eaa469948 Updated documentation 2019-03-07 18:37:14 +01:00