25 Commits

Author	SHA1	Message	Date
Anthony Scemama	b71579ab43	Moved print_e_components	2019-06-05 16:17:53 +02:00
Anthony Scemama	20ca64fec9	Updated atomic data	2019-05-28 11:42:36 +02:00
Anthony Scemama	137c67c9e8	Allow qp_edit to increase n_det	2019-05-27 12:08:51 +02:00
Anthony Scemama	7a8f3785a1	Removed unused variable	2019-05-27 12:08:31 +02:00
Emmanuel Giner	645148d74c	updated MO_label.mli	2019-04-17 17:32:07 +02:00
eginer	d27a53b198	added MCSCF type (for PETER)	2019-04-11 17:04:49 +02:00
Emmanuel Giner	24acfa6938	Merge branch 'dev' into dev-lct	2019-03-21 00:14:17 +01:00
Emmanuel Giner	b60c235623	added no core densities	2019-03-19 17:09:36 +01:00
Anthony Scemama	f4e305c0a4	Doc'	2019-03-13 15:56:44 +01:00
Anthony Scemama	9dd8e5b886	Merge branch 'dev' into dev-lcpq	2019-03-13 15:51:31 +01:00
Anthony Scemama	09eab3db06	Removed core	2019-03-13 15:49:57 +01:00
Anthony Scemama	a145334269	Removed Core from qp_run	2019-03-13 14:44:21 +01:00
Anthony Scemama	f203fbad2d	Removing Core	2019-03-13 14:08:02 +01:00
Anthony Scemama	da3ba4ef4b	Removed Core from qp_create_ezfio.ml	2019-03-13 11:35:21 +01:00
Anthony Scemama	83d3cafbb2	Removed Core from MO_class.ml	2019-03-13 10:42:18 +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
eginer	1f647c595d	added swap_mos.irp.f	2019-03-11 12:22:44 +01:00
Emmanuel Giner	8705a7d5f7	added sort_by_fock_energies.irp.f	2019-03-08 18:12:15 +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	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	0c88a04ec8	Tuned pt2_F	2019-01-28 12:46:08 +01:00
Anthony Scemama	f4efe0009a	Added missing gitignore files	2019-01-25 16:40:01 +01:00
Anthony Scemama	24d9745056	Initial commit	2019-01-25 11:39:31 +01:00