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Author	SHA1	Message	Date
Kevin Gasperich	550c58e909	fixed bug in pbc pyscf converter for all-electron calculations	2024-07-18 17:06:35 -05:00
Kevin Gasperich	a707cfec27	put Madelung shift back into Enuc	2024-03-12 18:37:31 -05:00
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	a25c4f040a	ezfio madelung const	2023-09-15 15:54:15 -05:00
Kevin Gasperich	91a040fa81	keep madelung const separate from enuc in converter	2023-09-15 15:52:15 -05:00
Kevin Gasperich	cae2908604	updated converter for latest pyscf version; added madelung const	2023-09-15 15:08:38 -05:00
Kevin Gasperich	6e88e6237a	allow separate 1e contributions	2022-12-06 11:54:22 -05:00
Kevin Gasperich	ce4a8e7ec3	cis for kpts	2022-12-01 17:09:43 -06:00
Kevin Gasperich	56fe012b25	fixed spin shift problem for complex	2022-11-15 14:55:42 -06:00
Kevin Gasperich	df0a876e16	fixed missing level of indirection for kpt nchol	2022-10-21 15:46:40 -05:00
Kevin Gasperich	54ce1c24f5	Merge pull request #19 from kgasperich/cd-pbc-conv-patch	2022-10-06 12:25:16 -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	7486367048	change to mulliken ordering when dumping ao ints	2022-09-28 11:21:01 -05:00
Kevin Gasperich	4b4235d161	separate jk terms for debugging	2022-09-28 10:54:01 -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	2371798bdc	debugging cd block gemm	2022-09-15 15:34:26 -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	272f7fdc30	updated cd irp	2022-06-29 13:19:29 -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	a47c396bae	added python external folder	2022-06-23 11:06:09 -05:00
Kevin Gasperich	30962a0c57	updated configure	2022-06-22 18:14:20 -05:00
Kevin Gasperich	2ba43e6b6c	updated bin	2022-06-22 18:09:17 -05:00
Kevin Gasperich	cf097f11a9	updated config	2022-06-22 17:56:30 -05:00
Kevin Gasperich	f52640d7ce	updated etc	2022-06-22 17:27:59 -05:00
Kevin Gasperich	c714fdc5f3	update scripts	2022-06-22 17:17:12 -05:00
Kevin Gasperich	61f205c192	add submodules	2022-06-22 16:26:32 -05:00
Kevin Gasperich	555c9ec2cc	updating config/install	2022-06-22 16:22:46 -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	57525c49e8	Merge branch 'QuantumPackage:dev-pbc' into dev-pbc	2022-05-06 16:23:46 -05:00
Kevin Gasperich	344137bbf5	save kpts	2022-05-06 16:22:34 -05:00
Kevin Gasperich	1123b0febe	Merge branch 'QuantumPackage:dev-pbc' into dev-pbc	2022-05-06 16:12:05 -05:00
Kevin Gasperich	1a570c19f5	cleanup	2022-04-15 17:07:41 -05:00
Kevin Gasperich	38eb879ca0	gzip df ao ints by chunk	2022-04-15 17:07:41 -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	2536f41126	Merge branch 'QuantumPackage:dev-pbc' into dev-pbc	2022-04-15 16:39:28 -05:00