15 Commits

Author	SHA1	Message	Date
eginer	c993891378	added test_e_pol_grid.irp.f	2025-04-02 11:17:54 +02:00
eginer	e2550f6d99	added the possibility to read/write the extra grid and modified the script to copy the grid	2025-04-01 16:18:07 +02:00
eginer	b1fa902513	added test_extra_basis	2025-03-20 15:35:13 +01:00
eginer	ffe7a8485f	added direct, exchange between extra_basis and usual basis, together with a tuto in ao_extra_basis	2025-03-12 12:25:09 +01:00
eginer	52fdf18e74	added exchange integrals	2025-03-12 11:25:27 +01:00
eginer	a6091ef989	two_e_int.irp.f is OK	2025-03-12 11:18:35 +01:00
eginer	a9a91f5a9f	modified fit_1s_basis.irp.f	2025-03-11 23:51:57 +01:00
eginer	3552856ca7	working on extra_basis_int	2025-03-11 18:37:00 +01:00
eginer	e0d93d193b	ao_extra_one_e_dm works	2024-12-18 10:42:26 +01:00
eginer	fe675fab92	fixed the Input_ao_extra_basis.ml and beginning to work on extra_basis	2024-12-16 19:01:31 +01:00
eginer	67d2301fde	beginning the fit on 1s functions	2024-12-11 14:30:42 +01:00
eginer	bb8ecd90e8	all one-body potentials are OK	2024-12-06 15:47:48 +01:00
eginer	7bce3135aa	mixed one-e integrals work	2024-12-06 15:05:47 +01:00
eginer	210179e8a0	pot_ao_extra ints work	2024-12-06 14:55:44 +01:00
eginer	0fdaa03d99	added extra basis	2024-12-04 15:58:59 +01:00