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Author	SHA1	Message	Date
Kevin Gasperich	f71086571b	CIS kpts	2020-07-02 10:48:20 -05:00
Kevin Gasperich	5d0a54d30b	separate CIS for kpts	2020-07-02 10:46:52 -05:00
Kevin Gasperich	d2dc64c422	complex cis and cisd	2020-07-01 13:20:35 -05:00
Kevin Gasperich	10bcd38c45	complex print_energy	2020-07-01 13:07:09 -05:00
Kevin Gasperich	6a4659bc10	placeholder to prevent warning about out values not assigned	2020-07-01 13:06:24 -05:00
Kevin Gasperich	cffb5cd7f6	set default nuclei/is_complex in converter	2020-06-24 16:00:37 -05:00
Kevin Gasperich	9242555008	conditional in selection for mo_num_per_kpt	2020-06-23 16:44:20 -05:00
Kevin Gasperich	008fc4be2b	fixed byte vs str handling in converter	2020-06-23 13:09:26 -05:00
Kevin Gasperich	1b298d083d	added lin_dep_cutoff in complex calls	2020-06-23 11:11:36 -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	7ae3ab4379	cleaning after dev merge	2020-06-17 13:16:00 -05:00
Kevin Gasperich	7b62b1be2e	Merge pull request #8 from kgasperich/dev	2020-06-16 10:40:17 -05:00
Kevin Gasperich	464a6d70c4	resolved dev kpts merge	2020-06-16 10:38:27 -05:00
Kevin Gasperich	97b20c71c9	Merge pull request #6 from QuantumPackage/dev ... Dev	2020-06-15 14:58:38 -05:00
Anthony Scemama	ebf49ce789	Fixed bug in deterministic PT2 for buffer size	2020-06-13 00:05:11 +02:00
Anthony Scemama	b4bbd01574	Fixed determinstic PT2	2020-06-12 23:45:23 +02:00
Kevin Gasperich	d3286b7e49	remove green from base (untested)	2020-06-11 13:45:24 -05:00
Kevin Gasperich	35773160b0	Merge pull request #4 from kgasperich/features_green ... fixed transformation	2020-06-11 13:42:50 -05:00
Kevin Gasperich	0899ab1bc6	Merge branch 'features_kpts' into features_green	2020-06-11 13:37:31 -05:00
Kevin Gasperich	335386fa78	fixed integral transformation; added complex fcidump; fixed kpts bitmasks	2020-06-11 13:32:24 -05:00
Anthony Scemama	652486336e	Added ZaPa-NR basis sets	2020-06-05 17:04:01 +02:00
Anthony Scemama	ae01d339df	Moved lin_dep_cutoff	2020-06-04 18:42:44 +02:00
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	ca02099f86	Merge pull request #111 from kgasperich/features_kpts ... Features kpts	2020-06-02 18:18:35 -05:00
Kevin Gasperich	0524741d09	better mo transformation	2020-06-02 18:17:15 -05:00
Kevin Gasperich	095d5cf252	int type	2020-06-02 18:16:36 -05:00
Kevin Gasperich	9beef1669e	minor fix	2020-06-02 16:10:16 -05:00
Kevin Gasperich	611f7d602d	smaller three to four index transformation	2020-06-02 13:36:00 -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	ac4a83aaea	Merge pull request #2 from QuantumPackage/features_kpts ... Features kpts	2020-05-29 10:41:13 -05:00
Kevin Gasperich	bf3c4e5389	Merge branch 'features_kpts' into features_kpts	2020-05-29 10:22:27 -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
Anthony Scemama	8fdd44c6f0	Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev	2020-05-29 00:11:16 +02:00
Anthony Scemama	2208d58c58	Read only the n first atoms in xyz	2020-05-29 00:11:10 +02:00
Kevin Gasperich	ca7321fdc7	kpt_num interface and deinit map 2	2020-05-28 14:55:36 -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
Anthony Scemama	169e19e46a	Add state-averaged density	2020-05-28 18:05:17 +02:00
Anthony Scemama	4ccb17a5dd	Cleaned mo_get for multiple integrals	2020-05-28 11:57:12 +02:00
Kevin Gasperich	a4889b6821	Merge pull request #109 from kgasperich/features_kpts ... davidson fix	2020-05-26 16:25:37 -05:00
Kevin Gasperich	134de074f3	fixed types	2020-05-26 15:33:42 -05:00
Anthony Scemama	b6ebd8fd6d	Revert travis compiling options	2020-05-26 21:30:38 +02:00
Anthony Scemama	811cdf86a6	updated tests	2020-05-26 11:00:35 +02:00
Anthony Scemama	f536aea568	updated tests	2020-05-26 09:52:06 +02:00