33 Commits

Author	SHA1	Message	Date
Kevin Gasperich	f71086571b	CIS kpts	2020-07-02 10:48:20 -05:00
Kevin Gasperich	464a6d70c4	resolved dev kpts merge	2020-06-16 10:38:27 -05:00
Kevin Gasperich	335386fa78	fixed integral transformation; added complex fcidump; fixed kpts bitmasks	2020-06-11 13:32:24 -05:00
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
Kevin Gasperich	4a31254d6b	fixed AO/MO mistake in bitmask	2020-03-27 11:29:24 -05:00
Kevin Gasperich	437846e4d2	printing	2020-03-26 11:46:32 -05:00
Kevin Gasperich	9fa523fe66	fixed kpts cipsi	2020-03-26 11:30:15 -05:00
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
Kevin Gasperich	d0fe9aad4f	scf kpts	2020-03-20 12:22:10 -05:00
Kevin Gasperich	380cbdcbb5	working on scf kpts	2020-03-18 15:55:53 -05:00
Kevin Gasperich	84531d8021	working on kpts	2020-03-17 17:57:56 -05:00
Kevin Gasperich	3ebad92f76	complex hf bitmask	2020-03-16 12:10:15 -05:00
Kevin Gasperich	508fb9526d	cleanup kpt bitmask	2020-03-12 18:02:54 -05:00
Kevin Gasperich	d44a22f3d8	fix bitmask for kpoint ordered MOs	2020-03-12 16:09:00 -05:00
Kevin Gasperich	4374145954	rename periodic -> complex	2020-02-11 18:23:34 -06:00
Kevin Gasperich	0722e12882	modified reorder_core_orb for periodic	2020-01-29 16:56:27 -06:00
Kevin Gasperich	8bfcfe8f21	more work on complex SCF	2020-01-28 18:06:00 -06:00
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