21 Commits

Author	SHA1	Message	Date
Kevin Gasperich	8c68369a3b	debugging	2020-03-23 08:05:27 -05:00
Kevin Gasperich	d0fe9aad4f	scf kpts	2020-03-20 12:22:10 -05:00
Kevin Gasperich	84531d8021	working on kpts	2020-03-17 17:57:56 -05:00
Kevin Gasperich	92294cf973	cleaner ao ortho canonical for kpts	2020-03-17 10:30:34 -05:00
Kevin Gasperich	70cfbbd631	ao ortho kpts	2020-03-16 16:35:35 -05:00
Kevin Gasperich	922eeb24c0	starting kpts	2020-03-12 18:22:37 -05:00
Anthony Scemama	d19aee172c	Renamed variables with too long names	2020-03-05 09:00:45 +01:00
Kevin Gasperich	8794296f37	updated converters and fixed ao df ints	2020-02-17 16:16:46 -06:00
Kevin Gasperich	2cffbdcc9d	significant restructuring of complex int parts ... instead of real/imag parts read separately, use ezfio to read/write complex arrays with extra dimension of size 2 converter needs to be tested (might need to transpose some axes in arrays) converter has extra garbage that needs to be removed after testing	2020-02-12 16:34:32 -06:00
Kevin Gasperich	4374145954	rename periodic -> complex	2020-02-11 18:23:34 -06:00
Kevin Gasperich	e64faf2845	added s_half_inv_complex and s_half_complex	2020-01-29 15:39:20 -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	b60262b062	added complex ao_ortho_canonical	2020-01-27 16:30:28 -06:00
Kevin Gasperich	7dfc072150	working on complex hf	2020-01-24 08:50:15 -06:00
Kevin Gasperich	4e93390632	working on two e ints	2020-01-22 11:35:41 -06:00
Kevin Gasperich	f65b7c0ead	minor name change	2019-12-09 12:16:48 -06:00
Anthony Scemama	eb3a8a679c	Working on periodic	2019-12-02 19:25:35 +01:00
Anthony Scemama	46d61b4117	Added imaginary EZFIO arrays for one-e	2019-12-02 18:18:30 +01:00
Anthony Scemama	bf96d8c0c8	Renamed disk_access_nuclear_repulsion	2019-07-23 14:54:03 +02:00
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