51 Commits

Author	SHA1	Message	Date
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
Kevin Gasperich	338e793ed6	complex zmq determinants	2020-02-24 16:36:56 -06:00
Kevin Gasperich	3982ee4479	s2 complex	2020-02-24 15:57:20 -06:00
Kevin Gasperich	dffd10375b	wee complex slater rules	2020-02-24 15:11:13 -06:00
Kevin Gasperich	c2e1301f27	fixed orbital ordering for complex	2020-02-24 14:43:01 -06:00
Kevin Gasperich	953cf04616	separated psi_coef_min/max from abs_psi_coef_min/max	2020-02-24 13:38:49 -06:00
Kevin Gasperich	1fc25159a0	complex slater rules	2020-02-24 08:12:31 -06:00
Kevin Gasperich	0e31cfee7f	complex slater_rules_wee_mono	2020-02-23 16:40:26 -06:00
Kevin Gasperich	5ee3fc6e43	complex determinants	2020-02-23 16:23:50 -06:00
Kevin Gasperich	6d12abf088	working on complex determinants	2020-02-21 15:54:48 -06:00
Kevin Gasperich	1c838a30d6	working on complex determinants	2020-02-20 14:56:47 -06:00
Kevin Gasperich	5c66e4b99f	complex determinants	2020-02-19 17:59:27 -06:00
Kevin Gasperich	31e04c2ab6	complex determinants	2020-02-19 14:30:39 -06:00
Kevin Gasperich	ce87a62086	starting complex determinants	2020-02-19 12:47:22 -06:00
Kevin Gasperich	9843df68c4	notes	2020-02-19 12:37:37 -06:00
Kevin Gasperich	83d8ba91a8	debug printing	2020-02-19 12:14:16 -06:00
Kevin Gasperich	a81152ad7f	fixed ao to mo 3idx transformation	2020-02-19 12:13:24 -06:00
Kevin Gasperich	727ab502c5	working on 3idx mo ints	2020-02-18 18:32:47 -06:00
Kevin Gasperich	1c09b7dcbc	converter cleanup	2020-02-18 15:34:55 -06:00
Kevin Gasperich	02c6539daa	fixed problem with iterating over unique 2-electron integrals ... should loop over union of two sets of integrals: set 1: i<=k j<=l ik<=jl set 2: i>k j<l ik<=jl looping over kpts in same way is incorrect here I've relaxed the constraints over kpt indices, while keeping those over orbital indices There is probably a more efficient way to do this where we have more kpt constraints and additional logic in orbital loops	2020-02-18 14:11:22 -06:00
Kevin Gasperich	3c0ef34836	ao 3idx testing	2020-02-18 10:50:00 -06:00
Kevin Gasperich	8794296f37	updated converters and fixed ao df ints	2020-02-17 16:16:46 -06:00
Kevin Gasperich	07f09acd99	working on 3->4	2020-02-13 16:33:11 -06:00
Kevin Gasperich	2cffbdcc9d	significant restructuring of complex int parts ... instead of real/imag parts read separately, use ezfio to read/write complex arrays with extra dimension of size 2 converter needs to be tested (might need to transpose some axes in arrays) converter has extra garbage that needs to be removed after testing	2020-02-12 16:34:32 -06:00
Kevin Gasperich	059efc649d	working on converter ... find cleaner way to provide kpt_pair_num	2020-02-12 08:28:41 -06:00
Kevin Gasperich	0b22e78da1	rename	2020-02-11 18:26:28 -06:00