76 Commits

Author	SHA1	Message	Date
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
anbenali	671dd70ba8	Fixing converter for qmcpack and qp2 with pbc and excited states	2020-10-19 13:50:40 -05:00
Emmanuel Giner	4f9c398ffc	added example_convert_pyscf_ezfio.sh	2020-10-14 19:12:53 +02:00
Kevin Gasperich	65f4702a30	Update MolPyscfToQPkpts.py ... add qmc_cart to pyscf converter for kpts	2020-10-06 15:07:20 -05:00
Kevin Gasperich	9f58d723e3	updated qmcpack converter	2020-10-06 15:07:20 -05:00
Kevin Gasperich	620a9b7044	fixed qmcpack basis info in converter	2020-10-06 15:07:20 -05:00
Kevin Gasperich	582652bed5	testing	2020-10-06 15:07:20 -05:00
Kevin Gasperich	e9842cae9b	AB update	2020-10-06 15:07:20 -05:00
Kevin Gasperich	1daa85ffb9	initial test	2020-10-06 15:07:20 -05:00
Kevin Gasperich	6444cde88b	added pbc basis and lattice info from Anouar	2020-10-06 15:07:20 -05:00
Kevin Gasperich	239c581073	pyscf converter for molecules	2020-07-29 11:38:55 -05:00
Kevin Gasperich	3806554438	d/f/g/h mo coef correct in pyscf converter for molecules	2020-07-27 15:21:30 -05:00
Kevin Gasperich	008fc4be2b	fixed byte vs str handling in converter	2020-06-23 13:09:26 -05:00
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	464a6d70c4	resolved dev kpts merge	2020-06-16 10:38:27 -05:00
Kevin Gasperich	095d5cf252	int type	2020-06-02 18:16:36 -05:00
Kevin Gasperich	11ad53d1b0	put complex mo coef back into converter	2020-05-11 15:59:27 -05:00
Kevin Gasperich	d58bf16961	twist units in nexus script	2020-05-08 16:49:04 -05:00
Kevin Gasperich	4e199be01a	minor converter cleanup	2020-04-27 14:44:38 -05:00
Kevin Gasperich	8479bed7a5	working on molecule converter	2020-04-24 09:48:19 -05:00
Kevin Gasperich	16d3f8b6d0	debugging	2020-04-08 11:12:27 -05:00
Kevin Gasperich	1e2a8455d3	converter fixes	2020-04-02 10:04:54 -05:00
Kevin Gasperich	338f9ca2f8	updated nexus converter	2020-04-01 19:45:39 -05:00
Kevin Gasperich	5fee067556	escape newline in nexus script	2020-03-31 14:38:23 -05:00
Kevin Gasperich	ee40465648	kpt loop range in nexus script	2020-03-31 14:32:26 -05:00
Kevin Gasperich	1efe61efd0	nexus script to generate pyscf input with twists	2020-03-31 14:24:32 -05:00
Kevin Gasperich	1277f78d72	updated converter	2020-03-31 14:20:20 -05:00
Kevin Gasperich	9fa523fe66	fixed kpts cipsi	2020-03-26 11:30:15 -05:00
Kevin Gasperich	d0fe9aad4f	scf kpts	2020-03-20 12:22:10 -05:00
Kevin Gasperich	84531d8021	working on kpts	2020-03-17 17:57:56 -05:00
Kevin Gasperich	38337eb0dc	notes	2020-03-16 13:22:33 -05:00
Kevin Gasperich	13f685722d	small converter patch	2020-03-16 13:17:36 -05:00
Kevin Gasperich	d504108a33	testing	2020-03-12 18:21:50 -05:00
Kevin Gasperich	120e421239	updated converter	2020-03-12 16:06:31 -05:00
Kevin Gasperich	01360efd84	working on converter ... hdf5 outputs c-contiguous numpy arrays ezfio assumes arrays are fortran-ordered np.view can be used to get re,im parts as floats with doubling of one dimension (last for c-contiguous, possibly first for f-contiguous?) working on changing the converter to minimize transposing, reshaping, taking re/im parts, stacking, etc.	2020-03-11 17:44:47 -05:00
Kevin Gasperich	b0bf0c79d6	removed unused functions from converter	2020-03-11 15:16:58 -05:00
Kevin Gasperich	f07bdee9cd	converter cleanup	2020-03-11 13:48:35 -05:00
Kevin Gasperich	8411167e90	cleaning up converter	2020-03-10 18:10:55 -05:00
Anthony Scemama	717b35cf38	Renaming complex -> cplx	2020-03-05 09:06:29 +01:00
Anthony Scemama	d19aee172c	Renamed variables with too long names	2020-03-05 09:00:45 +01:00
Kevin Gasperich	10fc3a6fc4	working on complex selection	2020-03-03 18:45:24 -06:00
Kevin Gasperich	299243e2ce	working on complex cipsi	2020-03-03 17:48:46 -06:00
Kevin Gasperich	17b9b423a9	working on complex cipsi	2020-02-27 18:46:22 -06:00
Kevin Gasperich	f869d347b8	working on complex davidson	2020-02-25 13:09:15 -06:00
Kevin Gasperich	5418ed0f1c	notes	2020-02-25 10:27:08 -06:00
Kevin Gasperich	f7a7ba2a3e	started complex h_apply	2020-02-25 09:11:16 -06:00