18 Commits

Author	SHA1	Message	Date
Shiv Upadhyay	0911a1c4de	Remove loop	2022-06-22 14:13:41 -05:00
Shiv Upadhyay	99ce2d7418	Set unique kpt num based on number of Ls availible in hdf5 file	2022-06-22 14:13:41 -05:00
amandadumi	9d9cb32fd6	minusk and qktok2 parse	2022-06-22 14:13:41 -05:00
amandadumi	e63c95c9ed	adding mo 2e ints	2022-06-22 14:13:41 -05:00
Shiv Upadhyay	4893703e9c	Reordering indicies AO chol integrals	2022-06-22 14:13:41 -05:00
Shiv Upadhyay	3f924903ab	Start ao chol ints	2022-06-22 14:13:41 -05:00
amandadumi	3a7e30af73	adding chol_num info and function framework	2022-06-22 14:13:41 -05:00
amandadumi	618df9eed5	starting separate function with dummy atom	2022-06-22 14:13:41 -05:00
anbenali	671dd70ba8	Fixing converter for qmcpack and qp2 with pbc and excited states	2020-10-19 13:50:40 -05:00
Kevin Gasperich	8a975bc95c	Update qp_convert_h5_to_ezfio ... add cart flag for qmc	2020-10-06 15:07:20 -05:00
Kevin Gasperich	8d2782903b	extra line	2020-10-06 15:07:20 -05:00
Kevin Gasperich	56a41e6eef	fixed typo	2020-10-06 15:07:20 -05:00
Kevin Gasperich	645911c910	changed converter default behavior for qmc	2020-10-06 15:07:20 -05:00
Kevin Gasperich	9f58d723e3	updated qmcpack converter	2020-10-06 15:07:20 -05:00
Kevin Gasperich	e9842cae9b	AB update	2020-10-06 15:07:20 -05:00
Kevin Gasperich	5dd0a1c9bd	fix for bytes/string conversion	2020-07-29 17:36:28 -05:00
Kevin Gasperich	bd076b62a4	updated pyscf converter	2020-07-29 14:07:03 -05:00
Kevin Gasperich	afdc1a9205	added cleaner pyscf h5 converter	2020-07-29 12:14:14 -05:00