25 Commits

Author	SHA1	Message	Date
eginer	9a284e7fcf	fixed dependencies in jastrow and mu_of_r	2024-09-09 12:23:18 +02:00
eginer	86cc1690e3	fixed mu_of_r NEED	2024-09-09 12:10:26 +02:00
eginer	1221d48395	failure attempts in mu(r)	2024-09-05 22:01:22 +02:00
eginer	65bef0b266	new attempt of mu(r)	2024-08-27 15:24:46 +02:00
eginer	cb8bef2ecd	added gradients of mu_mf	2024-07-24 12:43:20 +02:00
eginer	a0140b9b0a	added mu_of_r_mean_field.irp.f	2024-07-24 12:20:16 +02:00
eginer	d219dc1026	beginning to put cholesky in CASSCF	2024-07-11 13:57:28 +02:00
eginer	ff59e9efcc	added print in src/ao_two_e_ints/cholesky.irp.f	2024-06-02 19:16:56 +02:00
eginer	4d18a0124e	changed the default in mu_of_r_potential	2024-05-27 10:23:47 +02:00
eginer	1e886ac128	implemented the f_hf_sparse for open systems in basis set correction	2024-05-27 10:21:29 +02:00
eginer	70745cbeaa	added sparse cholesky mu_of_r	2024-05-23 14:45:33 +02:00
eginer	49a96d4400	added f_hf_cholesky without big storage in memory	2024-05-23 10:17:31 +02:00
eginer	70f8019960	removed stupid print in tc_keywords/EZFIO.cfg	2024-05-23 10:02:46 +02:00
eginer	ce042fbd78	basis set correction with cholesky works for hf	2024-05-21 12:01:28 +02:00
eginer	c6a6163944	added f_hf with cholesky by default	2024-05-16 18:03:55 +02:00
Anthony Scemama	d4d4393956	cas_ful -> cas_full	2023-11-11 16:13:23 +01:00
Anthony Scemama	06b8370e42	Update irpf90	2023-10-19 17:51:17 +02:00
eginer	46dfb551a8	modified the factor two in rdm	2023-03-04 13:07:12 +01:00
eginer	b51d72d5b9	changed the factor 2 in basis_correction and mu_of_r in order to adapt to new normalization factor	2023-02-27 19:00:17 +01:00
Emmanuel Giner	cbb8d4aa6d	added the possibility to have a pure active space interaction	2021-09-13 14:38:00 +02:00
bpradines	acd9192aa4	fixed bug in weird dependence of mu(r)	2021-01-19 19:01:52 +01:00
Emmanuel Giner	5b8580fe2d	some cleaning	2021-01-02 15:40:03 +01:00
Emmanuel Giner	ee267e27e9	minor modifs	2020-09-21 15:38:26 +02:00
Emmanuel Giner	20a66a79b5	added function to compute mu(r) for a cas wave function in a given point in space	2020-04-23 11:13:05 +02:00
Emmanuel Giner	51cf96a506	added mu_of_r	2020-04-07 11:01:24 +02:00