491 Commits

Author	SHA1	Message	Date
Kevin Gasperich	335386fa78	fixed integral transformation; added complex fcidump; fixed kpts bitmasks	2020-06-11 13:32:24 -05:00
Kevin Gasperich	fee0ae8680	better mo transformation	2020-06-04 10:36:55 -05:00
Kevin Gasperich	1c14b837c2	int type	2020-06-04 10:36:55 -05:00
Kevin Gasperich	fc8abcbf0a	minor fix	2020-06-04 10:36:55 -05:00
Kevin Gasperich	227c139895	smaller three to four index transformation	2020-06-04 10:36:55 -05:00
Kevin Gasperich	0fd6eb3897	updated green for qp2	2020-06-03 16:13:16 -05:00
Kevin Gasperich	25d0cbaa75	complex to double in ezfio	2020-06-02 11:59:14 -05:00
Kevin Gasperich	1daadf2dcf	added gf module; initial commit	2020-06-02 11:55:33 -05:00
Kevin Gasperich	bc044948b3	Merge pull request #106 from QuantumPackage/kgasperich-patch-1 ... add default kpt_num	2020-05-29 10:19:45 -05:00
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	134de074f3	fixed types	2020-05-26 15:33:42 -05:00
Kevin Gasperich	5f8ed5cadb	fixed incorrect index	2020-05-14 14:22:34 -05:00
Kevin Gasperich	eb5cb4a322	Update EZFIO.cfg	2020-05-14 13:15:33 -05:00
Kevin Gasperich	4618e48d3a	add random imaginary part for complex davidson guess	2020-05-13 10:57:09 -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	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	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
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