15 Commits

Author	SHA1	Message	Date
Anthony Scemama	554579492b	Added davidson without S2	2021-02-17 00:46:58 +01:00
v1j4y	13154e765b	Working on fixing bugs. #143.	2021-02-10 23:12:04 +01:00
v1j4y	6940f77618	Working on getting singly excited CFGs. #143.	2021-02-09 12:34:34 +01:00
v1j4y	e9b3f0527e	Added a function to get all single excitation on cfg and identify the type #143.	2021-02-01 08:53:24 +01:00
v1j4y	210dfd3034	Added a function to perform a single excitation on cfg and identify the type #143.	2021-01-31 21:59:49 +01:00
v1j4y	1a8dc02b5a	Added a function to perform a single excitation on cfg and identify the type.	2021-01-31 21:58:33 +01:00
Anthony Scemama	f58e9c0127	Merge dev	2021-01-25 22:51:22 +01:00
Anthony Scemama	2785a7f4cd	cfg->det	2021-01-25 22:47:43 +01:00
Anthony Scemama	6a10d02c19	Singly excited cfg	2021-01-15 00:07:59 +01:00
Anthony Scemama	23f3850904	Added do_single_excitation_cfg, single-exc wrt cfg	2021-01-14 23:30:13 +01:00
Anthony Scemama	bac477cf39	Added debug_cfg	2021-01-14 23:28:37 +01:00
Anthony Scemama	e6eb789ab3	Dev lcpq (#49) ... * Add energy components * Fixed beta_rs * Update do_single_excitation	2019-06-17 17:12:17 -05:00
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	60255980e9	Mono -> Single	2019-02-04 23:51:09 +01:00
Anthony Scemama	24d9745056	Initial commit	2019-01-25 11:39:31 +01:00