12 Commits

Author	SHA1	Message	Date
Kevin Gasperich	83ecf1ee2e	modifications for kpts ... {ao,mo}_num_per_kpt were being set as floats in python now imported explicitly as ints no default (could maybe fix with // ?)	2020-06-22 10:51:33 -05:00
Kevin Gasperich	7ae3ab4379	cleaning after dev merge	2020-06-17 13:16:00 -05:00
Kevin Gasperich	1277f78d72	updated converter	2020-03-31 14:20:20 -05:00
Kevin Gasperich	d0fe9aad4f	scf kpts	2020-03-20 12:22:10 -05:00
Kevin Gasperich	13f685722d	small converter patch	2020-03-16 13:17:36 -05:00
Kevin Gasperich	120e421239	updated converter	2020-03-12 16:06:31 -05:00
Kevin Gasperich	a81152ad7f	fixed ao to mo 3idx transformation	2020-02-19 12:13:24 -06:00
Kevin Gasperich	727ab502c5	working on 3idx mo ints	2020-02-18 18:32:47 -06:00
Kevin Gasperich	07f09acd99	working on 3->4	2020-02-13 16:33:11 -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	059efc649d	working on converter ... find cleaner way to provide kpt_pair_num	2020-02-12 08:28:41 -06:00
Kevin Gasperich	d80fefe1ce	rename	2020-02-11 18:24:13 -06:00