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Author	SHA1	Message	Date
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
Kevin Gasperich	b92a23a853	use np array directly instead of converting to list	2022-04-14 19:02:48 -05:00
Kevin Gasperich	7ce27f6ce8	fixed typo	2022-03-09 16:31:13 -06:00
Kevin Gasperich	682c5f54a3	update comment	2022-03-09 15:03:37 -06:00
Kevin Gasperich	11b3dee6d0	initial implementation of MO map fill from cd ... needs testing (verify indexing/conj.transp.)	2022-03-09 14:48:09 -06:00
Kevin Gasperich	30483cf0fa	cd ao mo transform	2022-03-09 14:30:36 -06:00
Kevin Gasperich	1fb24382b5	starting mo cholesky ints	2022-03-09 13:43:34 -06:00
Kevin Gasperich	9d4d03cdc6	started ao map fill from cholesky ... need to check conj/transp correctness loops should be restructured ao map fill shouldn't actually be used, but might be good for testing, and mos will work the same way	2022-03-09 13:35:41 -06:00
Kevin Gasperich	3fa67de8e6	renaming to match qmcpack	2022-03-09 13:35:15 -06:00
Kevin Gasperich	a65eeab44e	starting 3-idx ints in qmcpack cholesky format	2022-03-08 17:48:25 -06:00
Kevin Gasperich	db366cc4ed	account for kmesh==None or [] in pyscf pbc converter	2021-12-14 12:04:06 -06:00
Kevin Gasperich	d98bda5b11	save determinants directory when save_wavefunction_general_complex is called ... added option to turn this on or off determinants/backup_determinants_dir (default True) tars the determinants directory and moves the tar to ezfio/save/determinants/determinants.nstate.ndet.tar gzip doesn't save any significant space (the large parts are already gzipped) saves one backup per nstate,ndet pair	2021-12-14 12:04:06 -06:00
Kevin Gasperich	a9a0c03732	account for kmesh==None or [] in pyscf pbc converter	2021-06-01 11:35:49 -05:00
Kevin Gasperich	f66a098eb2	Merge branch 'dev-pbc' of https://github.com/QuantumPackage/qp2 into dev-pbc	2021-05-27 12:39:58 -05:00
Kevin Gasperich	f2b81c8f97	save determinants directory when save_wavefunction_general_complex is called ... added option to turn this on or off determinants/backup_determinants_dir (default True) tars the determinants directory and moves the tar to ezfio/save/determinants/determinants.nstate.ndet.tar gzip doesn't save any significant space (the large parts are already gzipped) saves one backup per nstate,ndet pair	2021-05-27 12:33:08 -05:00
Kevin Gasperich	8e8d2ca229	fixed complex 1rdm in AO basis to be state-specific instead of average	2021-05-14 10:53:10 -05:00
Kevin Gasperich	4842d55a63	fixed 1rdm in AO basis to be state-specific instead of average	2021-05-14 10:48:02 -05:00
Kevin Gasperich	2a5bd3d170	save complex 1rdm	2021-05-12 13:45:42 -05:00
Kevin Gasperich	afe9fb1ad9	handle cases where 3idx ao ints are split into multiple parts	2020-12-17 16:05:34 -05:00
Kevin Gasperich	0e84533021	fix hdf5 mo energies to reflect cas_idx	2020-12-17 09:39:45 -05:00
Kevin Gasperich	fc71c0efcc	add converter changes from @anbenali	2020-11-05 13:11:19 -06:00
Kevin Gasperich	0d9879dcb1	fixed problem with nested data in pyscf hdf5 3idx ints (needs testing for nk>1)	2020-10-30 10:36:02 -05:00