99 Commits

Author	SHA1	Message	Date
Kevin Gasperich	9f5a5a9246	Merge remote-tracking branch 'origin/dev' into features_kpts	2020-08-07 16:53:22 -05:00
Anthony Scemama	b97a6004d3	Update cache for travis	2020-08-07 19:32:36 +02:00
Kevin Gasperich	50bc4b94fc	fixed bug in hij from fock for singles	2020-07-14 18:00:14 -05:00
Kevin Gasperich	75dbda613a	cleaner k-point orbital indexing	2020-07-13 10:52:09 -05:00
Kevin Gasperich	d2dc64c422	complex cis and cisd	2020-07-01 13:20:35 -05:00
Kevin Gasperich	83ecf1ee2e	modifications for kpts ... {ao,mo}_num_per_kpt were being set as floats in python now imported explicitly as ints no default (could maybe fix with // ?)	2020-06-22 10:51:33 -05:00
Kevin Gasperich	464a6d70c4	resolved dev kpts merge	2020-06-16 10:38:27 -05:00
Anthony Scemama	27369e5df8	Commented ZMH_HWM	2020-04-21 23:30:37 +02:00
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
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
Emmanuel Giner LCT	a659174451	cleaned some dirty non ascii character	2020-03-31 18:40:20 +02:00
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
Anthony Scemama	be3aa1af71	Removed divide by zero for travis	2020-03-18 10:50:16 +01:00
Anthony Scemama	79f47d024b	First python3 3 working installation	2020-03-17 18:02:29 +01:00
Anthony Scemama	1a1d73cd6c	Message for S2 eigenvalues	2020-03-17 16:14:55 +01:00
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
Anthony Scemama	22e54cecd1	Fixed broken filter_integrals in h_apply	2020-03-06 15:47:33 +01:00
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	28578c0562	use zmq_f77_free.h	2020-03-05 08:51:39 +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