LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-18 11:23:38 +01:00
Code Releases Activity
1,746 Commits 30 Branches 18 Tags 79 MiB
07e3b199a3
Commit Graph

1746 Commits

This Branch
This Branch
All Branches
Author SHA1 Message Date
Anthony Scemama
1edf8c2e84 Merge branch 'master' of github.com:QuantumPackage/qp2 2019-03-13 09:44:50 +01:00
Anthony Scemama
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
Anthony Scemama
be902c6636 Merge branch 'develop' into develop-lcpq 2019-03-07 18:38:42 +01:00
Anthony Scemama
ec792dd46b Merge branch 'master' into develop 2019-03-07 18:37:53 +01:00
Anthony Scemama
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
Anthony Scemama
a0cd30486f Merge branch 'develop' into develop-lcpq 2019-03-07 18:25:44 +01:00
Anthony Scemama
f495350af0 Typo 2019-03-07 18:24:38 +01:00
Anthony Scemama
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
Anthony Scemama
4cefdc70f7 bibtex 2019-03-07 15:46:56 +01:00
Anthony Scemama
310701bcbd Merge branch 'master' into develop 2019-03-07 15:40:07 +01:00
Anthony Scemama
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
Anthony Scemama
b35faad64d Merge branch 'develop' of github.com:QuantumPackage/qp2 into develop 2019-03-07 15:14:10 +01:00
Anthony Scemama
6a56ed9eb3 Contributors 2019-03-07 15:12:02 +01:00
Anthony Scemama
97db863d6e
Update README.md 2019-03-07 15:10:30 +01:00
Anthony Scemama
e914b9512f
Update README.md 2019-03-07 15:09:42 +01:00
Anthony Scemama
9c361c8838 Cleaning repo 2019-03-07 14:39:25 +01:00
Anthony Scemama
79748da843 from_xyz suppressed 2019-03-07 14:15:49 +01:00
Anthony Scemama
4ba8ad7b47 Changed python into python2 2019-03-07 14:12:47 +01:00
Anthony Scemama
c65ecce327
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
 2019-03-07 14:05:50 +01:00
Anthony Scemama
1b1027765a
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
 2019-03-07 13:24:00 +01:00
Anthony Scemama
81bc60eb58
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
 2019-03-06 14:12:55 +01:00
Anthony Scemama
347e918a4a 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
 2019-03-04 10:40:50 -06:00
Anthony Scemama
49e9488f62
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
 2019-02-22 19:19:58 +01:00
Anthony Scemama
ca4f8ebdca
Fixed energies of non-expected s2 (#9) 
* Moved diag_algorithm in Davdison
 2019-02-22 17:59:19 +01:00
Anthony Scemama
f5ecf72f5c
Develop manus (#8) 
* 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

* improved qp_e_conv_fci

* 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

* Delete mo_energy_expval.irp.broken

* bug fixed by peter

* Update README.rst

* Update e_xc_new_func.irp.f

* Update links.rst

* Update quickstart.rst

* Update quickstart.rst
 2019-02-21 10:50:02 +01:00
Emmanuel Giner
acf153a84e updated cipsi 2019-02-21 10:41:25 +01:00
Anthony Scemama
cc21e47348
Update quickstart.rst 2019-02-21 10:37:04 +01:00
Anthony Scemama
2435af3e45
Update quickstart.rst 2019-02-21 10:36:06 +01:00
Anthony Scemama
ec94d7f4ef
Update links.rst 2019-02-21 10:18:26 +01:00
Anthony Scemama
23f4b8087c
Update e_xc_new_func.irp.f 2019-02-21 10:05:57 +01:00
Anthony Scemama
0172523e59
Update README.rst 2019-02-21 10:04:56 +01:00
Anthony Scemama
2783eabec3
Merge branch 'develop' into develop-manus 2019-02-21 09:33:21 +01:00
Anthony Scemama
c702cd64c7
Merge branch 'master' into develop-manus 2019-02-21 09:28:50 +01:00