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Author	SHA1	Message	Date
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
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	d9e2024554	Cleaning in CIPSI	2020-03-07 11:41:08 +01:00
Anthony Scemama	77ca529072	Perturbation type	2020-03-06 18:12:04 +01:00
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
Anthony Scemama	22e54cecd1	Fixed broken filter_integrals in h_apply	2020-03-06 15:47:33 +01:00
Kevin Gasperich	8bfac5669a	fixed complex kind	2020-03-06 08:46:10 -06:00
Anthony Scemama	fa258a9bf0	Merge localhost:qp2 into dev	2020-03-06 13:57:08 +01:00
Anthony Scemama	2d81db3911	More stable SCF	2020-03-06 13:55:37 +01:00
Anthony Scemama	5951d4338a	More robust SCF	2020-03-06 13:36:46 +01:00
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	bc04139a54	Started working on OCaml. Need to go further for qp_edit	2020-03-05 16:19:20 +01:00
Anthony Scemama	df4c9431d0	Fixed compilation problems	2020-03-05 15:53:45 +01:00
Anthony Scemama	ac35c8dbbb	Added f77_zmq_free.h for gfortran	2020-03-05 14:19:43 +01:00
Anthony Scemama	f79d5fbeb5	Flags for AMD	2020-03-05 09:36:52 +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
Anthony Scemama	28578c0562	use zmq_f77_free.h	2020-03-05 08:51:39 +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
Anthony Scemama	4741f2f544	Blanks at end of line	2020-02-27 10:16:27 +01:00
Kevin Gasperich	20d5bcd9d5	working on complex cipsi	2020-02-26 17:01:41 -06:00
Anthony Scemama	eac877dd44	Removed dead code	2020-02-26 23:30:38 +01:00
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