17 Commits

Author	SHA1	Message	Date
eginer	6985d4d549	the casscf does not work with mo optimization ...	2024-07-12 18:25:17 +02:00
eginer	228796cff5	split the mo_optimization into mo_optimizatio_utils and mo_optimization	2024-07-12 17:41:15 +02:00
eginer	505d10084c	Choleskization of the CASSCF	2024-07-12 16:19:53 +02:00
eginer	56450ed043	introduced functions mimicking the arrays	2024-07-11 19:09:20 +02:00
eginer	31ec3ace05	correct transformation of cholesky vectors on the NO basis	2024-07-11 14:22:27 +02:00
eginer	d219dc1026	beginning to put cholesky in CASSCF	2024-07-11 13:57:28 +02:00
eginer	ac805f9f01	added some reference numbers in the example_casscf_multistate.sh	2024-02-18 15:25:38 +01:00
eginer	fa877df399	added exponential of anti-hermitian matrices using the Helgaker's book formulation, and of general matrices using the Taylor expansion. Replaced in casscf_cipsi Umat variable	2024-02-18 15:12:39 +01:00
eginer	22c99a0484	done some cleaning in the casscf and added a detailed example of Multi state CASSCF	2024-02-15 19:32:15 +01:00
eginer	fbb946d8f4	removed the systematic save of MOs in casscf	2024-02-15 16:46:05 +01:00
Anthony Scemama	7690a8d654	Fix bug in casscf	2023-11-07 11:50:41 +01:00
Anthony Scemama	16565bbda4	Fixing tests	2023-10-17 23:35:14 +02:00
eginer	d9b2298d9a	improved casscf and added README.rst	2023-10-06 15:36:38 +02:00
eginer	1739ec4f4a	added some mcscf fock printing	2023-10-06 14:50:17 +02:00
eginer	2b62bfc999	working on casscf_cipsi	2023-10-06 11:28:20 +02:00
eginer	8c4a7226cd	minor changes	2023-07-10 11:32:06 +02:00
eginer	b2e44beb3e	added casscf_cipsi	2023-06-18 21:42:40 +02:00