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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-26 21:33:30 +01:00
Commit Graph

168 Commits

Author SHA1 Message Date
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
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
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
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
Anthony Scemama
00fce99d57
Merge branch 'develop' into master 2019-03-07 18:35:12 +01:00
Anthony Scemama
ea6ff80241
Develop lcpq (#16)
* Documentation

* Typo
2019-03-07 18:30:25 +01:00
a0cd30486f Merge branch 'develop' into develop-lcpq 2019-03-07 18:25:44 +01:00
f495350af0 Typo 2019-03-07 18:24:38 +01:00
c527a2bd29 Documentation 2019-03-07 18:20:37 +01:00
Anthony Scemama
8b22e38c9c
Develop (#15)
* fixed laplacian of aos

* corrected the laplacians of aos

* added dft_one_e

* added new feature for new dft functionals

* changed the configure to add new functionals

* changed the configure

* added dft_one_e/README.rst

* added README.rst in new_functionals

* added source/programmers_guide/new_ks.rst

* Thesis Yann

* Added gmp installation in configure

* improved qp_e_conv_fci

* Doc

* Typos

* Added variance_max

* Fixed completion in qp_create

* modif TODO

* fixed DFT potential for n_states gt 1

* improved pot pbe

* trying to improve sr PBE

* fixed potential pbe

* fixed the vxc smashed for pbe sr and normal

* Comments in selection

* bug fixed by peter

* Fixed bug with zero beta electrons

* Update README.rst

* Update e_xc_new_func.irp.f

* Update links.rst

* Update quickstart.rst

* Update quickstart.rst

* updated cipsi

* Fixed energies of non-expected s2 (#9)

* Moved diag_algorithm in Davdison

* Add print_ci_vector in tools (#11)

* Fixed energies of non-expected s2

* Moved diag_algorithm in Davdison

* Fixed travis

* Added print_ci_vector

* Documentation

* Cleaned qp_set_mo_class.ml

* Removed Core in taskserver

* Merge develop-toto and manus (#12)

* Fixed energies of non-expected s2

* Moved diag_algorithm in Davdison

* Fixed travis

* Added print_ci_vector

* Documentation

* Cleaned qp_set_mo_class.ml

* Removed Core in taskserver

* Frozen core for heavy atoms

* Improved molden module

* In sync with manus

* Fixed some of the documentation errors

* Develop toto (#13)

* Fixed energies of non-expected s2

* Moved diag_algorithm in Davdison

* Fixed travis

* Added print_ci_vector

* Documentation

* Cleaned qp_set_mo_class.ml

* Removed Core in taskserver

* Frozen core for heavy atoms

* Improved molden module

* In sync with manus

* Fixed some of the documentation errors

* Develop manus (#14)

* modified printing for rpt2

* Comment

* Fixed plugins

* Scripting for functionals

* Documentation

* Develop (#10)

* fixed laplacian of aos

* corrected the laplacians of aos

* added dft_one_e

* added new feature for new dft functionals

* changed the configure to add new functionals

* changed the configure

* added dft_one_e/README.rst

* added README.rst in new_functionals

* added source/programmers_guide/new_ks.rst

* Thesis Yann

* Added gmp installation in configure

* improved qp_e_conv_fci

* Doc

* Typos

* Added variance_max

* Fixed completion in qp_create

* modif TODO

* fixed DFT potential for n_states gt 1

* improved pot pbe

* trying to improve sr PBE

* fixed potential pbe

* fixed the vxc smashed for pbe sr and normal

* Comments in selection

* bug fixed by peter

* Fixed bug with zero beta electrons

* Update README.rst

* Update e_xc_new_func.irp.f

* Update links.rst

* Update quickstart.rst

* Update quickstart.rst

* updated cipsi

* Fixed energies of non-expected s2 (#9)

* Moved diag_algorithm in Davdison

* some modifs

* modified gfortran_debug.cfg

* fixed automatization of functionals

* modified e_xc_general.irp.f

* minor modifs in ref_bitmask.irp.f

* modifying functionals

* rs_ks_scf and ks_scf compiles with the automatic handling of functionals

* removed prints

* fixed configure

* fixed the new functionals

* Merge toto

* modified automatic functionals

* Changed python into python2

* from_xyz suppressed

* Cleaning repo

* Update README.md

* Update README.md

* Contributors

* Update GITHUB.md

* bibtex
2019-03-07 16:29:06 +01:00
4cefdc70f7 bibtex 2019-03-07 15:46:56 +01:00
310701bcbd Merge branch 'master' into develop 2019-03-07 15:40:07 +01:00
5ae479bc8c Merge branch 'develop' of github.com:QuantumPackage/qp2 into develop 2019-03-07 15:21:31 +01:00
Anthony Scemama
6e0713e273
Update GITHUB.md 2019-03-07 15:22:01 +01:00