LCPQ
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qp2
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2177 Commits

Author SHA1 Message Date
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
Anthony Scemama e347ea6303 Fixed bug with zero beta electrons 2019-02-20 11:24:38 +01:00
eginer ee20f8ede1 bug fixed by peter 2019-02-18 15:11:17 +01:00
Anthony Scemama f6e5b4aeef
Delete mo_energy_expval.irp.broken 2019-02-18 15:05:38 +01:00
Anthony Scemama 667ad773f9 Comments in selection 2019-02-14 23:13:23 +01:00
eginer 1e35816a61 merged 2019-02-11 21:03:44 +01:00
eginer 598cae71cf fixed the vxc smashed for pbe sr and normal 2019-02-11 21:02:02 +01:00
eginer f618ae125a fixed potential pbe 2019-02-11 20:37:45 +01:00
eginer 025ecdf405 trying to improve sr PBE 2019-02-11 19:38:31 +01:00
eginer 0e530b9ad3 improved pot pbe 2019-02-11 18:39:43 +01:00
eginer a298349f8a fixed DFT potential for n_states gt 1 2019-02-11 17:04:44 +01:00
eginer bdb1a76855 Merge branch 'master' of https://github.com/QuantumPackage/qp2 2019-02-11 15:52:59 +01:00
eginer 5839f66aad modif TODO 2019-02-11 15:52:49 +01:00
Anthony Scemama 0aa10ac979 Fixed completion in qp_create 2019-02-11 10:45:16 +01:00
Anthony Scemama 407ab27ff2 Added variance_max 2019-02-11 10:44:52 +01:00
Anthony Scemama d82042182a Typos 2019-02-08 09:44:16 +01:00
Anthony Scemama ee63bd019d Doc 2019-02-06 18:24:51 +01:00
eginer f1fe33a8fb improved qp_e_conv_fci 2019-02-06 18:22:08 +01:00
Anthony Scemama e11b04e519 Added gmp installation in configure 2019-02-06 18:14:20 +01:00
Anthony Scemama 1097b4489b Thesis Yann 2019-02-06 17:41:34 +01:00