21 Commits

Author	SHA1	Message	Date
Abdallah Ammar	5a5071f248	fixed bug in nucl_aos	2023-06-22 18:26:52 +02:00
Anthony Scemama	4cc8dae420	Improve 5idx	2023-06-02 20:32:31 +02:00
Anthony Scemama	d05e4ed0b3	Fix ao_basis/use_cosgtos not found in EZFIO file	2023-06-01 17:47:00 +02:00
Anthony Scemama	77186e0560	Cleaned cosgtos	2023-06-01 11:11:29 +02:00
Abdallah Ammar	3c161384cc	cos x GTOs integ added	2023-03-04 17:49:48 +01:00
Anthony Scemama	cf96b74b52	Remove debug	2022-03-16 10:26:18 +01:00
Emmanuel Giner	043543bc15	merged the threshold_sav	2021-12-17 18:32:35 +01:00
Anthony Scemama	b5da98c415	Add ao_first_of_shell for trexio	2021-10-12 16:01:16 +02:00
Emmanuel Giner	9fd26ca1c8	added dav_dressed_ext_rout.irp.f	2021-09-28 00:30:10 +02:00
Anthony Scemama	a234e194ed	Fixed bug introduced by 0bf0513fb1	2021-06-19 00:35:52 +02:00
Anthony Scemama	64003ba07d	Fixed bug introduced by 0bf0513fb1	2021-06-19 00:35:07 +02:00
Anthony Scemama	0bf0513fb1	Added VERSION file	2021-06-11 14:18:23 +02:00
Anthony Scemama	e7dd374ab9	Removed omp_set_nested	2021-05-24 21:55:14 +02:00
Anthony Scemama	1685e41258	Added basis module for easy export	2021-05-21 18:26:50 +02:00
Emmanuel Giner	7648010331	fixed another floating point exception in aos_in_r.irp.f	2020-06-08 11:55:44 +02:00
Emmanuel Giner	47528188b5	fixed floating point exception in AOs	2020-06-08 11:50:41 +02:00
Anthony Scemama	602e9e6fe7	Working on normf	2020-05-11 11:17:03 +02:00
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	f4bff28cd1	Warnings in documentation	2019-01-29 17:09:08 +01:00
Anthony Scemama	24d9745056	Initial commit	2019-01-25 11:39:31 +01:00