626 Commits

Author	SHA1	Message	Date
Kevin Gasperich	3806554438	d/f/g/h mo coef correct in pyscf converter for molecules	2020-07-27 15:21:30 -05:00
Kevin Gasperich	50bc4b94fc	fixed bug in hij from fock for singles	2020-07-14 18:00:14 -05:00
Kevin Gasperich	4d9299ad7c	testing for real kpts; not clean	2020-07-13 18:24:37 -05:00
Kevin Gasperich	75dbda613a	cleaner k-point orbital indexing	2020-07-13 10:52:09 -05:00
Kevin Gasperich	660db8abfd	real davidson guess for complex	2020-07-10 14:08:30 -05:00
Kevin Gasperich	c8f7f7b037	complex print_hamiltonian	2020-07-10 14:07:53 -05:00
Kevin Gasperich	46fcc0116f	complex diagonalize_h	2020-07-10 14:07:30 -05:00
Kevin Gasperich	4349e13c93	minor change in handling of calls to diagonalize_ci	2020-07-10 14:06:39 -05:00
Kevin Gasperich	14c6eaeb74	fix kpt range and remove printing in cisd	2020-07-06 16:10:44 -05:00
Kevin Gasperich	2e2c403b16	starting cisd complex	2020-07-02 15:02:22 -05:00
Kevin Gasperich	9e0e696e69	cis kpts fix	2020-07-02 12:12:29 -05:00
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	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	464a6d70c4	resolved dev kpts merge	2020-06-16 10:38:27 -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	335386fa78	fixed integral transformation; added complex fcidump; fixed kpts bitmasks	2020-06-11 13:32:24 -05:00
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	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
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	134de074f3	fixed types	2020-05-26 15:33:42 -05:00
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
Anthony Scemama	bdc065a68f	Fixing tests	2020-05-26 02:52:10 +02:00
Anthony Scemama	465737c85a	DIIS stability	2020-05-25 23:34:51 +02:00
Anthony Scemama	a460863632	DIIS stability	2020-05-25 23:32:23 +02:00
Anthony Scemama	5803482a60	Fixed NaN in SCF	2020-05-25 23:27:38 +02:00
Anthony Scemama	a90b446beb	Fixed floating-point exceptions	2020-05-25 19:22:10 +02:00
Anthony Scemama	75891f14b7	Linear dependencies cutoff	2020-05-25 11:31:28 +02:00
Anthony Scemama	9c52a612dd	Interatomic distance	2020-05-25 09:29:57 +02:00