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Author	SHA1	Message	Date
Emmanuel Giner	6d0bcd96ed	removed some useless cas_dft_one_e_dm	2020-03-22 20:46:13 +01:00
Emmanuel Giner	d9bb07a2f2	renamed two rdm in casscf	2020-03-22 18:18:18 +01:00
Emmanuel Giner	2e90197987	renamed and documented properly all providers for two rdms	2020-03-22 18:09:04 +01:00
Emmanuel Giner	7f88580052	renamed files of routines in 2rdm	2020-03-22 17:23:21 +01:00
Emmanuel Giner	570a710de5	renamed two rdm	2020-03-22 17:21:49 +01:00
Emmanuel Giner	6b282c042c	all 2rdm clean and work with openmp	2020-03-22 17:15:39 +01:00
Emmanuel Giner	d96108f772	openmp for multi state 2rdm work	2020-03-20 22:20:12 +01:00
Emmanuel Giner	d7b2714521	alpha beta 2rdm work for openmp	2020-03-20 20:32:16 +01:00
Emmanuel Giner	27ab9ed2d7	alpha alpha 2rdm work for openmp	2020-03-20 20:22:48 +01:00
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
Emmanuel Giner	068c3fa027	beginning to put openmp in all_states 2rdm	2020-03-20 14:36:52 +01:00
Emmanuel Giner	d04774c435	still cleaning in two_body_rdm	2020-03-20 14:30:46 +01:00
Emmanuel Giner	244831673d	openmp version of state average dm work	2020-03-20 11:04:36 +01:00
Emmanuel Giner	cac0146fe9	orb range routines omp seem to work	2020-03-20 10:41:03 +01:00
Emmanuel Giner	c3f181c454	only active and full 2 rdms are ok	2020-03-19 15:57:49 +01:00
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
Anthony Scemama	95bf96feb9	Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev	2020-03-18 16:43:44 +01:00
Anthony Scemama	646e49a818	Slowly merging periodic in dev	2020-03-18 16:35:41 +01:00
Anthony Scemama	44d73d232a	Merge branch 'dev' into to_merge	2020-03-18 16:29:48 +01:00
Emmanuel Giner	3e0ada9538	beginning the cleaning of two_body_rdm	2020-03-18 15:13:49 +01:00
Anthony Scemama	be3aa1af71	Removed divide by zero for travis	2020-03-18 10:50:16 +01:00
Kevin Gasperich	84531d8021	working on kpts	2020-03-17 17:57:56 -05:00
Anthony Scemama	79f47d024b	First python3 3 working installation	2020-03-17 18:02:29 +01:00
Kevin Gasperich	92294cf973	cleaner ao ortho canonical for kpts	2020-03-17 10:30:34 -05:00
Anthony Scemama	3d3c7fbc1a	Merge branch 'features_python3' of github.com:QuantumPackage/qp2 into features_python3	2020-03-17 16:16:10 +01:00
Anthony Scemama	a4331ec6e4	Merge branch 'dev' into features_python3	2020-03-17 16:15:47 +01:00
Anthony Scemama	1a1d73cd6c	Message for S2 eigenvalues	2020-03-17 16:14:55 +01:00
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
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