8 Commits

Author	SHA1	Message	Date
Abdallah Ammar	cde3ea6fc1	fixed conf	2023-05-06 20:42:39 +02:00
eginer	0405a71572	added pt2_tc and pt2_tc_cisd	2023-05-01 14:00:04 +02:00
Anthony Scemama	528bf20e1e	Cleaning useless function	2023-04-21 18:10:08 +02:00
Anthony Scemama	5039bb674d	Fixed need for JSON	2023-04-21 18:08:54 +02:00
eginer	504d46f693	added print_mos	2023-04-01 18:41:47 +02:00
Anthony Scemama	08089a4dad	Introduced screening.irp.f	2020-05-12 18:48:51 +02:00
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	24d9745056	Initial commit	2019-01-25 11:39:31 +01:00