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Author	SHA1	Message	Date
Kevin Gasperich	16de379562	fixed directory name in EZFIO tarball	2020-08-03 12:15:53 -05:00
Kevin Gasperich	8ba67e0169	updated ezfio	2020-07-31 18:19:58 -05:00
Kevin Gasperich	288c91d51d	Merge pull request #122 from kgasperich/dev-real-kpts	2020-07-29 17:37:34 -05:00
Kevin Gasperich	5dd0a1c9bd	fix for bytes/string conversion	2020-07-29 17:36:28 -05:00
Kevin Gasperich	ff9760b136	fixed wrong type	2020-07-29 14:12:38 -05:00
Kevin Gasperich	a982101a7f	fixed (unused?) complex lowdin coef	2020-07-29 14:10:05 -05:00
Kevin Gasperich	bd076b62a4	updated pyscf converter	2020-07-29 14:07:03 -05:00
Kevin Gasperich	6512d3827f	e_scf printing now works for kpts	2020-07-29 14:04:16 -05:00
Kevin Gasperich	263041384e	Merge pull request #121 from kgasperich/dev-real-kpts	2020-07-29 12:27:23 -05:00
Kevin Gasperich	afdc1a9205	added cleaner pyscf h5 converter	2020-07-29 12:14:14 -05:00
Kevin Gasperich	239c581073	pyscf converter for molecules	2020-07-29 11:38:55 -05:00
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	418c30c2ec	Merge pull request #120 from kgasperich/dev-real-kpts ... Merge dev real kpts	2020-07-14 19:23:01 -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	45b65508d1	Merge pull request #118 from kgasperich/dev-kpts ... merge dev	2020-07-07 15:26:21 -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	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	c94ec826cc	fixed transformation (#116) ... smaller three to four index transformation * minor fix * fixed integral transformation; added complex fcidump; fixed kpts bitmasks	2020-06-11 13:48:55 -05:00
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