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Author	SHA1	Message	Date
Kevin Gasperich	20eb52b2b0	cleanup and add FREE mo_integrals_map_2	2020-05-28 17:57:34 -05:00
Kevin Gasperich	1ecf741b17	always deinit mo map 2	2020-05-28 14:44:27 -05:00
Kevin Gasperich	9043ec7eae	add ocaml interface to nuclei/kpt_num	2020-05-28 11:37:13 -05:00
Kevin Gasperich	eb5cb4a322	Update EZFIO.cfg	2020-05-14 13:15:33 -05:00
Kevin Gasperich	eab285c4e1	Merge pull request #105 from kgasperich/features_kpts ... add random imaginary part for complex davidson guess	2020-05-13 10:58:24 -05:00
Kevin Gasperich	4618e48d3a	add random imaginary part for complex davidson guess	2020-05-13 10:57:09 -05:00
Kevin Gasperich	83c1e06f59	Merge pull request #104 from kgasperich/features_kpts ... fixed problem in complex davidson	2020-05-13 10:55:31 -05:00
Kevin Gasperich	655af00b9c	fixed problem in davidson ... previously got errors when compiling with -O2 and avx seems to be fixed after removing check for dressing state	2020-05-13 10:52:57 -05:00
Kevin Gasperich	faaddd438a	Merge pull request #103 from kgasperich/features_kpts ... Features kpts	2020-05-11 16:01:03 -05:00
Kevin Gasperich	11ad53d1b0	put complex mo coef back into converter	2020-05-11 15:59:27 -05:00
Kevin Gasperich	d58bf16961	twist units in nexus script	2020-05-08 16:49:04 -05:00
Kevin Gasperich	3e8404901c	Merge pull request #1 from QuantumPackage/features_kpts	2020-05-07 17:32:21 -05:00
Kevin Gasperich	6c64747bcb	fixed attributes	2020-05-07 17:30:53 -05:00
Kevin Gasperich	95294eaf14	minor fixes in davidson	2020-05-07 17:29:16 -05:00
Kevin Gasperich	c120ccf523	more error checking	2020-05-07 17:27:32 -05:00
Kevin Gasperich	e2802ea5b9	separate allocation calls for debugging	2020-05-07 17:25:08 -05:00
Kevin Gasperich	4e199be01a	minor converter cleanup	2020-04-27 14:44:38 -05:00
Kevin Gasperich	3baf71974d	separate d1 kpts	2020-04-27 14:32:40 -05:00
Kevin Gasperich	735e4d591b	testing get_d1	2020-04-24 12:18:40 -05:00
Kevin Gasperich	882dd0f2b1	selection d1 simplification	2020-04-24 09:52:28 -05:00
Kevin Gasperich	8479bed7a5	working on molecule converter	2020-04-24 09:48:19 -05:00
Kevin Gasperich	12e9c88d71	fixed array size	2020-04-16 09:06:29 -05:00
Kevin Gasperich	29752ccb60	ban excitations that don't conserve momentum	2020-04-13 14:23:12 -05:00
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