85 Commits

Author	SHA1	Message	Date
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
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	9ddd8f5e7d	explicit types	2020-03-26 15:36:15 -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	8e615f6788	fixed complex/real bug	2020-03-16 11:38:19 -05:00
Kevin Gasperich	7145a7d916	fixed wrong types	2020-03-06 09:00:30 -06:00
Kevin Gasperich	bb8d52fc69	cleanup	2020-03-05 15:57:40 -06:00
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	8594f26e45	Merge branch 'dev' into features_periodic	2020-02-26 10:54:38 +01:00
Anthony Scemama	cb0a9d2750	Merge branch 'master' into features_periodic	2020-02-26 10:46:31 +01:00
Anthony Scemama	547fea1d58	Sorted and uniqued REPLACE file	2020-02-26 09:52:48 +01:00
Anthony Scemama	e4734e9480	Removed old ZMQ-PT2 routines	2020-02-26 09:48:31 +01:00
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	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	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	5c404a21d9	Merge branch 'master' into dev	2020-02-20 20:51:32 +01:00
Kevin Gasperich	38a92488f6	Update occ_pattern.irp.f	2020-02-20 12:49:34 -06:00
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
Anthony Scemama	7e26342cfb	Merge pull request #79 from QuantumPackage/dev ... Dev	2020-02-12 17:33:59 -06:00
Anthony Scemama	56cd9239fd	Merge pull request #76 from QuantumPackage/features_emsl ... Features emsl	2020-02-12 14:39:15 -06:00
Anthony Scemama	82e68255b2	Removed qmcpack specific function	2020-02-12 13:08:05 -06:00
Anthony Scemama	514b3172fc	Merge remote-tracking branch 'origin/dev' into features_periodic	2020-01-13 14:14:01 +01:00