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Author SHA1 Message Date
Anthony Scemama
83d3cafbb2 Removed Core from MO_class.ml 2019-03-13 10:42:18 +01:00
Anthony Scemama
6011ed7a2e Merge branch 'master' into dev-lcpq 2019-03-13 09:45:25 +01:00
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