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8b22e38c9c
* 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
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============
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Contributors
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============
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The |qp| is maintained by
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Anthony Scemama
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| `Laboratoire de Chimie et Physique Quantiques <http://www.lcpq.ups-tlse.fr/>`_,
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| CNRS - Université Paul Sabatier
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| Toulouse, France
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| scemama@irsamc.ups-tlse.fr
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Emmanuel Giner
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| `Laboratoire de Chimie Theorique <http://www.lct.jussieu.fr/>`_
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| CNRS - Sorbonne Université
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| Paris, France
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| emmanuel.giner@lct.jussieu.fr
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Thomas Applencourt
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| `Argonne Leadership Computing Facility <http://www.alcf.anl.gov/>`_
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| Argonne, USA
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| tapplencourt@anl.gov
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The following people have contributed to this project (by alphabetical order):
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* Roland Assaraf
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* Pierrette Barbaresco
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* Anouar Benali
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* Chandler Bennet
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* Michel Caffarel
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* Grégoire David
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* Anthony Ferté
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* Madeline Galbraith
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* Yann Garniron
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* Kevin Gasperich
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* Pierre-François Loos
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* Jean-Paul Malrieu
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* Barry Moore
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* Julien Paquier
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* Barthélémy Pradines
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* Peter Reinhardt
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* Nicolas Renon
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* Lorenzo Tenti
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* Julien Toulouse
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* Mikaël Véril
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If you have contributed and don't appear in this list, please modify this file
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and submit a pull request.
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