419 Commits

Author	SHA1	Message	Date
Kevin Gasperich	82b6bccc37	printing	2020-03-12 18:02:03 -05:00
Kevin Gasperich	d44a22f3d8	fix bitmask for kpoint ordered MOs	2020-03-12 16:09:00 -05:00
Kevin Gasperich	7be57b7a14	read complex orbitals	2020-03-12 16:07:28 -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
Kevin Gasperich	c5726abb13	wrong types	2020-03-06 11:09:29 -06:00
Kevin Gasperich	7145a7d916	fixed wrong types	2020-03-06 09:00:30 -06:00
Kevin Gasperich	8bfac5669a	fixed complex kind	2020-03-06 08:46:10 -06:00
Kevin Gasperich	bb8d52fc69	cleanup	2020-03-05 15:57:40 -06:00
Kevin Gasperich	046c71feca	complex davidson	2020-03-05 14:26:15 -06:00
Anthony Scemama	df4c9431d0	Fixed compilation problems	2020-03-05 15:53:45 +01:00
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	d6fb0f63fe	complex cleanup	2020-03-04 18:20:03 -06:00
Kevin Gasperich	5b214ac3c1	finished complex selection	2020-03-04 18:00:54 -06:00
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	20d5bcd9d5	working on complex cipsi	2020-02-26 17:01:41 -06:00
Kevin Gasperich	47d27186dc	minor changes in complex davidson	2020-02-26 13:35:51 -06:00
Kevin Gasperich	6b3593bf74	complex diagonalize_ci	2020-02-26 13:14:25 -06:00
Anthony Scemama	8594f26e45	Merge branch 'dev' into features_periodic	2020-02-26 10:54:38 +01:00
Anthony Scemama	cb0a9d2750	Merge branch 'master' into features_periodic	2020-02-26 10:46:31 +01:00
Anthony Scemama	547fea1d58	Sorted and uniqued REPLACE file	2020-02-26 09:52:48 +01:00
Anthony Scemama	e4734e9480	Removed old ZMQ-PT2 routines	2020-02-26 09:48:31 +01:00
Kevin Gasperich	9ea4377f07	working on complex davidson	2020-02-25 17:52:34 -06:00
Kevin Gasperich	102d930452	complex qr	2020-02-25 16:19:07 -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	7e3e2b9db9	minor	2020-02-25 10:26:53 -06:00
Kevin Gasperich	f7a7ba2a3e	started complex h_apply	2020-02-25 09:11:16 -06:00
Kevin Gasperich	01d6d5acbc	complex nos	2020-02-24 18:12:30 -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	ed5a9fa404	finished complex slater rules	2020-02-24 15:02:05 -06:00
Kevin Gasperich	a2b662d795	i_h_j_single_spin_complex	2020-02-24 14:54:48 -06:00
Kevin Gasperich	7d55f314a4	i_h_psi_minilist_complex	2020-02-24 14:53:22 -06:00
Kevin Gasperich	6584bd46db	i_h_psi_complex	2020-02-24 14:50:06 -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	315ad54dc7	separated providers for sorted wfn ... separate psi_coef_sorted and psi_coef_sorted_bit from linked providers reuse same det_sorted and order for complex	2020-02-24 13:28:29 -06:00
Kevin Gasperich	7db223f6f3	minor changes	2020-02-24 11:34:52 -06:00
Kevin Gasperich	0ba82990ff	fixed wrong index type	2020-02-24 11:34:31 -06:00
Kevin Gasperich	a59f1e9576	fixed complex sort template	2020-02-24 11:34:07 -06:00
Kevin Gasperich	29670d4729	fixed typo	2020-02-24 11:19:45 -06:00
Kevin Gasperich	1fc25159a0	complex slater rules	2020-02-24 08:12:31 -06:00