60 Commits

Author	SHA1	Message	Date
Kevin Gasperich	8590b1d47a	fix array handling for single kpt	2023-10-03 12:45:59 -05:00
Kevin Gasperich	016494e4d8	converter update	2023-10-03 12:36:15 -05:00
Kevin Gasperich	3c1951b4e2	better progress output	2023-09-22 13:12:17 -05:00
Kevin Gasperich	91a040fa81	keep madelung const separate from enuc in converter	2023-09-15 15:52:15 -05:00
Kevin Gasperich	6e88e6237a	allow separate 1e contributions	2022-12-06 11:54:22 -05:00
Kevin Gasperich	199d5398f4	cleanup	2022-10-06 12:23:59 -05:00
Kevin Gasperich	914ef54417	idx perm fix	2022-10-05 15:54:29 -05:00
Kevin Gasperich	807a781276	cd fix	2022-09-27 13:49:49 -05:00
Kevin Gasperich	fe9ddc4d98	debugging cd ints	2022-09-21 15:47:51 -05:00
Kevin Gasperich	0335f08082	cholesky converter fixes	2022-08-24 16:39:42 -05:00
Kevin Gasperich	1a9a6b240d	working on pw integral converter	2022-08-24 14:19:55 -05:00
Kevin Gasperich	7b3b10e143	working on rmg converter	2022-06-29 13:20:22 -05:00
Kevin Gasperich	469df719e7	Merge pull request #17 from kgasperich/dev-pbc-config ... Dev pbc config	2022-06-27 14:27:56 -05:00
Kevin Gasperich	2ba43e6b6c	updated bin	2022-06-22 18:09:17 -05:00
amandadumi	07c773b813	add kpt_sparse_map	2022-06-22 14:13:41 -05:00
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
Kevin Gasperich	9ccd793638	cleanup	2022-04-15 17:06:09 -05:00
Kevin Gasperich	cc09275726	gzip df ao ints by chunk	2022-04-15 16:48:32 -05:00
Kevin Gasperich	b92a23a853	use np array directly instead of converting to list	2022-04-14 19:02:48 -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
Kevin Gasperich	cffb5cd7f6	set default nuclei/is_complex in converter	2020-06-24 16:00:37 -05:00
Anthony Scemama	a90b446beb	Fixed floating-point exceptions	2020-05-25 19:22:10 +02:00
Anthony Scemama	c614cb3922	Fixed conversion	2020-05-15 15:12:39 +02:00
Anthony Scemama	b8a29beaf6	Fixed qp_reset #97	2020-04-14 15:18:10 +02:00
Anthony Scemama	79f47d024b	First python3 3 working installation	2020-03-17 18:02:29 +01:00
Anthony Scemama	a4331ec6e4	Merge branch 'dev' into features_python3	2020-03-17 16:15:47 +01:00
Anthony Scemama	1a1d73cd6c	Message for S2 eigenvalues	2020-03-17 16:14:55 +01:00
Anthony Scemama	4572aa1661	Added qp_basis	2020-02-04 19:30:04 +01:00
Anthony Scemama	c22daadf40	Moving to Python3.	2020-01-27 22:30:01 +01:00
Anthony Scemama	191d8ff0af	Added qp_tunnel	2019-06-15 00:43:09 +02:00
Anthony Scemama	b5111d0f62	Update documentation and qp_set_frozne_core	2019-05-28 10:23:50 +02:00
Anthony Scemama	7ddc21ee5b	Deterministic PT2 for < 1000 dets	2019-05-27 12:08:51 +02:00
Anthony Scemama	81a3997853	Added flag for small/large core	2019-05-27 12:08:50 +02:00
Emmanuel Giner	6352e442ca	added qp_set_frozen_large_core	2019-04-09 16:03:54 +02:00