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Author	SHA1	Message	Date
Anthony Scemama	cb0a9d2750	Merge branch 'master' into features_periodic	2020-02-26 10:46:31 +01:00
Anthony Scemama	273200c829	save before merge	2020-02-26 10:44:40 +01:00
Kevin Gasperich	9ea4377f07	working on complex davidson	2020-02-25 17:52:34 -06:00
Kevin Gasperich	102d930452	complex qr	2020-02-25 16:19:07 -06:00
Kevin Gasperich	f869d347b8	working on complex davidson	2020-02-25 13:09:15 -06:00
Kevin Gasperich	5418ed0f1c	notes	2020-02-25 10:27:08 -06:00
Kevin Gasperich	7e3e2b9db9	minor	2020-02-25 10:26:53 -06:00
Kevin Gasperich	f7a7ba2a3e	started complex h_apply	2020-02-25 09:11:16 -06:00
Kevin Gasperich	01d6d5acbc	complex nos	2020-02-24 18:12:30 -06:00
Kevin Gasperich	338e793ed6	complex zmq determinants	2020-02-24 16:36:56 -06:00
Kevin Gasperich	3982ee4479	s2 complex	2020-02-24 15:57:20 -06:00
Kevin Gasperich	dffd10375b	wee complex slater rules	2020-02-24 15:11:13 -06:00
Kevin Gasperich	ed5a9fa404	finished complex slater rules	2020-02-24 15:02:05 -06:00
Kevin Gasperich	a2b662d795	i_h_j_single_spin_complex	2020-02-24 14:54:48 -06:00
Kevin Gasperich	7d55f314a4	i_h_psi_minilist_complex	2020-02-24 14:53:22 -06:00
Kevin Gasperich	6584bd46db	i_h_psi_complex	2020-02-24 14:50:06 -06:00
Kevin Gasperich	c2e1301f27	fixed orbital ordering for complex	2020-02-24 14:43:01 -06:00
Kevin Gasperich	953cf04616	separated psi_coef_min/max from abs_psi_coef_min/max	2020-02-24 13:38:49 -06:00
Kevin Gasperich	315ad54dc7	separated providers for sorted wfn ... separate psi_coef_sorted and psi_coef_sorted_bit from linked providers reuse same det_sorted and order for complex	2020-02-24 13:28:29 -06:00
Kevin Gasperich	7db223f6f3	minor changes	2020-02-24 11:34:52 -06:00
Kevin Gasperich	0ba82990ff	fixed wrong index type	2020-02-24 11:34:31 -06:00
Kevin Gasperich	a59f1e9576	fixed complex sort template	2020-02-24 11:34:07 -06:00
Kevin Gasperich	29670d4729	fixed typo	2020-02-24 11:19:45 -06:00
Kevin Gasperich	1fc25159a0	complex slater rules	2020-02-24 08:12:31 -06:00
Kevin Gasperich	0e31cfee7f	complex slater_rules_wee_mono	2020-02-23 16:40:26 -06:00
Kevin Gasperich	5ee3fc6e43	complex determinants	2020-02-23 16:23:50 -06:00
Kevin Gasperich	156be3b1bb	minor changes	2020-02-23 16:05:23 -06:00
Kevin Gasperich	6d12abf088	working on complex determinants	2020-02-21 15:54:48 -06:00
Kevin Gasperich	702ba79af8	cleanup complex mo one e ints	2020-02-20 15:38:02 -06:00
Kevin Gasperich	bcf824cc18	providers for diag one elec mo ints	2020-02-20 15:22:03 -06:00
Kevin Gasperich	1c838a30d6	working on complex determinants	2020-02-20 14:56:47 -06:00
Anthony Scemama	08f3ba0d54	Merge pull request #87 from QuantumPackage/features_ezfio_inside ... EZFIO as a tar.gz inside QP	2020-02-20 20:07:57 +01:00
Anthony Scemama	95d650cb17	Merge pull request #86 from QuantumPackage/kgasperich-patch-1 ... Update occ_pattern.irp.f	2020-02-20 20:02:35 +01:00
Kevin Gasperich	38a92488f6	Update occ_pattern.irp.f	2020-02-20 12:49:34 -06:00
Anthony Scemama	1e336c77c6	Fixed EZFIO installation	2020-02-20 19:41:30 +01:00
Anthony Scemama	d7978912bd	Added the tgz of EZFIO for simplicity	2020-02-20 19:33:42 +01:00
Kevin Gasperich	5c66e4b99f	complex determinants	2020-02-19 17:59:27 -06:00
Kevin Gasperich	c0ee3714e6	complex determinants	2020-02-19 14:55:00 -06:00
Kevin Gasperich	31e04c2ab6	complex determinants	2020-02-19 14:30:39 -06:00
Kevin Gasperich	ce87a62086	starting complex determinants	2020-02-19 12:47:22 -06:00
Kevin Gasperich	9843df68c4	notes	2020-02-19 12:37:37 -06:00
Kevin Gasperich	83d8ba91a8	debug printing	2020-02-19 12:14:16 -06:00
Kevin Gasperich	a81152ad7f	fixed ao to mo 3idx transformation	2020-02-19 12:13:24 -06:00
Kevin Gasperich	727ab502c5	working on 3idx mo ints	2020-02-18 18:32:47 -06:00
Kevin Gasperich	1c09b7dcbc	converter cleanup	2020-02-18 15:34:55 -06:00
Kevin Gasperich	b3390f2fa3	cleanup	2020-02-18 14:20:49 -06:00
Kevin Gasperich	02c6539daa	fixed problem with iterating over unique 2-electron integrals ... should loop over union of two sets of integrals: set 1: i<=k j<=l ik<=jl set 2: i>k j<l ik<=jl looping over kpts in same way is incorrect here I've relaxed the constraints over kpt indices, while keeping those over orbital indices There is probably a more efficient way to do this where we have more kpt constraints and additional logic in orbital loops	2020-02-18 14:11:22 -06:00
Kevin Gasperich	3c0ef34836	ao 3idx testing	2020-02-18 10:50:00 -06:00
Kevin Gasperich	8794296f37	updated converters and fixed ao df ints	2020-02-17 16:16:46 -06:00
Anthony Scemama	cf906395fb	Merge pull request #83 from QuantumPackage/bugfix ... Bugfix	2020-02-17 07:10:29 -06:00