28 Commits

Author	SHA1	Message	Date
Kevin Gasperich	4d9299ad7c	testing for real kpts; not clean	2020-07-13 18:24:37 -05:00
Kevin Gasperich	7ae3ab4379	cleaning after dev merge	2020-06-17 13:16:00 -05:00
Kevin Gasperich	464a6d70c4	resolved dev kpts merge	2020-06-16 10:38:27 -05:00
Anthony Scemama	ae01d339df	Moved lin_dep_cutoff	2020-06-04 18:42:44 +02:00
Anthony Scemama	75891f14b7	Linear dependencies cutoff	2020-05-25 11:31:28 +02:00
Emmanuel Giner	47c1bec1d8	removed comments for pseudo	2020-04-24 16:32:29 +02:00
Emmanuel Giner	4df9ebf4e0	moved pseudo from h_core to v_e_n in order to make it clean for DFT	2020-04-24 16:11:11 +02:00
Emmanuel Giner	506f1cb094	modified pbe.irp.f	2020-03-31 14:13:49 +02:00
Anthony Scemama	82e184c516	Rename e_n - n_e	2020-03-24 09:09:54 +01:00
Kevin Gasperich	2371bdf9a3	kpts diag	2020-03-20 14:20:04 -05:00
Kevin Gasperich	d0fe9aad4f	scf kpts	2020-03-20 12:22:10 -05:00
Kevin Gasperich	a0eb1d34db	scf kpts	2020-03-18 16:30:27 -05:00
Kevin Gasperich	380cbdcbb5	working on scf kpts	2020-03-18 15:55:53 -05:00
Kevin Gasperich	82b6bccc37	printing	2020-03-12 18:02:03 -05:00
Anthony Scemama	717b35cf38	Renaming complex -> cplx	2020-03-05 09:06:29 +01:00
Kevin Gasperich	702ba79af8	cleanup complex mo one e ints	2020-02-20 15:38:02 -06:00
Kevin Gasperich	bcf824cc18	providers for diag one elec mo ints	2020-02-20 15:22:03 -06:00
Kevin Gasperich	4374145954	rename periodic -> complex	2020-02-11 18:23:34 -06:00
Kevin Gasperich	17ac52d2d5	restructured complex mo_one_e_ints	2020-01-29 14:15:48 -06:00
Kevin Gasperich	aa23ecc6a6	minor fix	2020-01-28 16:46:42 -06:00
Kevin Gasperich	1dc9c3ed0b	complex orthonormalize mos	2020-01-28 16:44:16 -06:00
Kevin Gasperich	92c2a3961e	mo ints ezfio	2020-01-28 16:41:22 -06:00
Kevin Gasperich	648e157db9	added complex mo_one_e_ints; maybe should be structured differently?	2020-01-28 16:37:30 -06:00
Kevin Gasperich	25d041379b	complex cleanup	2020-01-28 15:43:40 -06:00
Kevin Gasperich	73f24c3130	complex mo overlap	2020-01-28 15:40:00 -06:00
Kevin Gasperich	bcc23bf47f	finished complex mapping, starting comples hartree fock	2020-01-24 07:42:37 -06:00
Anthony Scemama	60255980e9	Mono -> Single	2019-02-04 23:51:09 +01:00
Anthony Scemama	24d9745056	Initial commit	2019-01-25 11:39:31 +01:00