27 Commits

Author	SHA1	Message	Date
Kevin Gasperich	b593352c0f	minor fix	2023-06-28 18:34:34 -05:00
Kevin Gasperich	56d5843210	ormas bitmasks	2023-06-28 18:23:10 -05:00
Kevin Gasperich	b23b160c4e	ormas bitmask ezfio	2023-06-28 14:32:55 -05:00
Emmanuel Giner	9d0e7c7034	moved a subroutine from determinant to bitmask	2021-12-17 18:15:47 +01:00
Anthony Scemama	b636fbfee9	Merge pull request #164 from QuantumPackage/cleaning_dft ... fixed 2 rdms	2021-06-11 16:31:05 +02:00
Anthony Scemama	65e124380a	Fix bug with non-continuous active MOs and deleted	2021-06-01 11:33:39 +02:00
Emmanuel Giner	96b9884017	added some orbitals freezing in scf utils	2021-05-10 01:31:34 +02:00
Emmanuel Giner	4a6f7a3a92	added some stuffs for foboscf	2021-04-08 20:37:17 +02:00
Anthony Scemama	bac477cf39	Added debug_cfg	2021-01-14 23:28:37 +01:00
Emmanuel Giner	25102d79a3	fixed a bug in two_rdm, added the possibility to Write/Read the all_states active 2 rdm	2020-04-02 14:22:01 +02:00
Emmanuel Giner	063720a6b7	Merge remote-tracking branch 'origin/dev' into cleaning_dft	2020-03-30 18:34:03 +02:00
Emmanuel Giner	8f7e7ff264	bug in CASSCF	2020-03-25 16:01:20 +01:00
Emmanuel Giner	bd51efc011	added all_but_del_orb in a clean way	2020-03-24 12:01:21 +01:00
Anthony Scemama	46d61b4117	Added imaginary EZFIO arrays for one-e	2019-12-02 18:18:30 +01:00
Emmanuel Giner LCT	9ba571a910	removed generators bitmaks, and casscf with not continuous orbital windows is working	2019-10-24 19:02:42 +02:00
Emmanuel Giner LCT	40239f100c	Merge alors	2019-10-24 13:56:53 +02:00
eginer	4c69e8fd00	modified core_inact dimension	2019-10-22 19:01:31 +02:00
Anthony Scemama	af01bbe2d5	Merge branch 'dev-lct' into master	2019-10-21 15:06:09 +02:00
Anthony Scemama	4a5806a642	Comments	2019-08-26 23:12:31 +02:00
Emmanuel Giner	887afe97b4	two rdm seems to work with buffer, ready for openmp	2019-07-04 17:34:56 +02:00
Anthony Scemama	05df77ddb8	Fixed previous commit	2019-07-02 23:30:36 +02:00
Anthony Scemama	e69b2d6b25	Cleaning in bitmasks	2019-07-02 13:13:40 +02:00
Emmanuel Giner	78fe995f55	getting there with active orbitals	2019-06-28 20:45:07 +02:00
Anthony Scemama	82bbf95fea	Fixed small bugs	2019-06-27 23:46:30 +02:00
Emmanuel Giner LCT	7e679b11b1	modified core_inact_act_virt.irp.f	2019-05-10 16:00:04 +02:00
Emmanuel Giner LCT	cc578279e7	added rotate mos	2019-05-09 23:58:36 +02:00
Anthony Scemama	24d9745056	Initial commit	2019-01-25 11:39:31 +01:00