451 Commits

Author	SHA1	Message	Date
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	4a31254d6b	fixed AO/MO mistake in bitmask	2020-03-27 11:29:24 -05:00
Kevin Gasperich	f17b36c3e4	Merge branch 'features_kpts' of github:QuantumPackage/qp2 into features_kpts	2020-03-26 16:48:56 -05:00
Kevin Gasperich	2845b1c8ea	fixed mpi double include	2020-03-26 16:46:52 -05:00
Kevin Gasperich	9ddd8f5e7d	explicit types	2020-03-26 15:36:15 -05:00
Kevin Gasperich	437846e4d2	printing	2020-03-26 11:46:32 -05:00
Kevin Gasperich	9fa523fe66	fixed kpts cipsi	2020-03-26 11:30:15 -05:00
Kevin Gasperich	e638a640f0	problem with 1rdm kpts	2020-03-24 16:43:04 -05:00
Kevin Gasperich	92f321e594	ci kpts	2020-03-24 09:54:48 -05:00
Kevin Gasperich	8c68369a3b	debugging	2020-03-23 08:05:27 -05:00
Kevin Gasperich	2371bdf9a3	kpts diag	2020-03-20 14:20:04 -05:00
Kevin Gasperich	d0fe9aad4f	scf kpts	2020-03-20 12:22:10 -05:00
Kevin Gasperich	a0eb1d34db	scf kpts	2020-03-18 16:30:27 -05:00
Kevin Gasperich	380cbdcbb5	working on scf kpts	2020-03-18 15:55:53 -05:00
Kevin Gasperich	84531d8021	working on kpts	2020-03-17 17:57:56 -05:00
Kevin Gasperich	92294cf973	cleaner ao ortho canonical for kpts	2020-03-17 10:30:34 -05:00
Kevin Gasperich	70cfbbd631	ao ortho kpts	2020-03-16 16:35:35 -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	3ebad92f76	complex hf bitmask	2020-03-16 12:10:15 -05:00
Kevin Gasperich	8e615f6788	fixed complex/real bug	2020-03-16 11:38:19 -05:00
Kevin Gasperich	072067c4fa	fixed bug?	2020-03-16 11:16:41 -05:00
Kevin Gasperich	b547d97452	typo	2020-03-16 11:15:42 -05:00
Kevin Gasperich	922eeb24c0	starting kpts	2020-03-12 18:22:37 -05:00
Kevin Gasperich	d504108a33	testing	2020-03-12 18:21:50 -05:00
Kevin Gasperich	25181963f8	fixed range error	2020-03-12 18:05:36 -05:00
Kevin Gasperich	508fb9526d	cleanup kpt bitmask	2020-03-12 18:02:54 -05:00
Kevin Gasperich	a3195ae08a	complex mo swap	2020-03-12 18:02:18 -05:00
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