22 Commits

Author	SHA1	Message	Date
Anthony Scemama	ad1fd55fe9	Add mo_symmetry	2024-02-23 13:08:02 +01:00
Abdallah Ammar	30649c50af	Merge branch 'dev-stable' of https://github.com/AbdAmmar/qp2 into dev-stable ... Conflicts: scripts/qp_extract_cipsi_data.py	2023-05-12 19:51:04 +02:00
Anthony Scemama	46e3faed3c	allow no basis set	2023-05-10 15:05:18 +02:00
AbdAmmar	868d5a162b	jast 201 added	2023-05-06 18:25:06 +02:00
Anthony Scemama	d3bb04ec8d	Removed IO READ messages	2023-03-21 15:41:29 +01:00
Emmanuel Giner	9fd26ca1c8	added dav_dressed_ext_rout.irp.f	2021-09-28 00:30:10 +02:00
Emmanuel Giner	96b9884017	added some orbitals freezing in scf utils	2021-05-10 01:31:34 +02:00
Anthony Scemama	7c100a1a2d	Symmetry	2020-11-11 15:51:19 +01:00
Anthony Scemama	6c930b70f5	Added restoration of symmetry	2020-11-11 01:12:52 +01:00
Emmanuel Giner	01b1ee3273	fixed bug in laplacians	2020-10-07 11:03:23 +02:00
Emmanuel Giner	ee267e27e9	minor modifs	2020-09-21 15:38:26 +02:00
Emmanuel Giner	e061ab18d9	added some functions in on_top_from_ueg.irp.f	2020-04-14 17:45:01 +02:00
Anthony Scemama	46d61b4117	Added imaginary EZFIO arrays for one-e	2019-12-02 18:18:30 +01:00
Emmanuel Giner LCT	b470cb6c1e	state average works	2019-10-25 17:31:09 +02:00
Emmanuel Giner LCT	4257399ca9	Compatibility with EZFIO v1.6.0	2019-10-24 21:41:54 +02:00
Emmanuel Giner LCT	502e787323	added general svd for new mo	2019-10-24 13:44:40 +02:00
Emmanuel Giner	99a3071489	the casscf adapts	2019-10-23 02:42:17 +02:00
eginer	b7992a11a9	working ...	2019-10-23 00:11:55 +02:00
eginer	713ef176a1	natural orbitals of the super_ci works	2019-10-22 20:00:19 +02:00
Anthony Scemama	f4e305c0a4	Doc'	2019-03-13 15:56:44 +01:00
Anthony Scemama	f4bff28cd1	Warnings in documentation	2019-01-29 17:09:08 +01:00
Anthony Scemama	24d9745056	Initial commit	2019-01-25 11:39:31 +01:00