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Author	SHA1	Message	Date
Kevin Gasperich	a00266d1b9	get_ints_kpts	2020-04-10 14:16:57 -05:00
Kevin Gasperich	0d50e067bd	fixed incorrect function call	2020-04-10 13:32:37 -05:00
Kevin Gasperich	16d3f8b6d0	debugging	2020-04-08 11:12:27 -05:00
Kevin Gasperich	b41e556b9d	added provider for total ref bitmask energy (with nuc. repulsion)	2020-04-07 14:28:32 -05:00
Kevin Gasperich	f32dc836a8	fixed array assignment for complex nos	2020-04-07 13:26:15 -05:00
Anthony Scemama	f011ca845e	fixed mo_coef_complex_kpts	2020-04-07 09:25:16 -05:00
Anthony Scemama	13995ab02b	Clean ZMQ termination	2020-04-06 09:28:38 -05:00
Kevin Gasperich	b749313762	started kpts nos	2020-04-03 14:49:11 -05:00
Kevin Gasperich	cea311077c	more information printed in case of error	2020-04-03 10:24:06 -05:00
Kevin Gasperich	b2a928f022	fixed complex dist davidson (zmq)	2020-04-03 10:23:35 -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	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	c79240962c	Merge pull request #93 from QuantumPackage/features_periodic ... fixed complex/real bug	2020-03-16 11:54:57 -05:00
Kevin Gasperich	8e615f6788	fixed complex/real bug	2020-03-16 11:38:19 -05:00
Anthony Scemama	b3284c100e	Merge pull request #92 from QuantumPackage/features_periodic ... Merge periodic on kpts branch	2020-03-16 17:33:03 +01:00
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