1165 Commits

This Branch

This Branch

All Branches

Author	SHA1	Message	Date
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
Emmanuel Giner	2a4497d067	added all the angular integration grid	2020-06-27 13:31:29 +02:00
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
Emmanuel Giner	28605c76b9	added all possible angular grid points as possible choices	2020-06-17 13:00:09 +02:00
Anthony Scemama	470addca02	Merge pull request #117 from amandadumi/molden_fix ... Changing molden 'Atoms' label to match coordinate units	2020-06-16 18:00:02 +02:00
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
amandadumi	dc0d668f38	changing molden 'Atoms' label to match coordinate units	2020-06-16 10:57:24 -04:00
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
Emmanuel Giner	0850fa6f72	fixed bug in g0_UEG_mu_inf, src/dft_utils_func/on_top_from_ueg.irp.f	2020-06-08 15:17:53 +02:00
Emmanuel Giner	4244e0b27e	removed FPE in g0_UEG_mu_inf, src/dft_utils_func/on_top_from_ueg.irp.f	2020-06-08 14:52:23 +02:00
Emmanuel Giner	f35faaba9c	fixed the ao effective potential in DFT	2020-06-08 14:47:19 +02:00
Emmanuel Giner	3987b9794d	removed a lot of floating point exceptions in DFT	2020-06-08 12:52:08 +02:00
Emmanuel Giner	ff15a50895	removed a floating point exception in routines_exc_sr_lda.irp.f	2020-06-08 12:24:35 +02:00
Emmanuel Giner	408257dbfd	removed a floating point exception in routines_exc_sr_lda.irp.f	2020-06-08 12:00:25 +02:00
Emmanuel Giner	7648010331	fixed another floating point exception in aos_in_r.irp.f	2020-06-08 11:55:44 +02:00
Emmanuel Giner	47528188b5	fixed floating point exception in AOs	2020-06-08 11:50:41 +02:00
Emmanuel Giner	48b0952b55	removed floating points exceptions in DFT	2020-06-06 18:07:26 +02:00
Emmanuel Giner	125294a05a	Merge pull request #112 from QuantumPackage/dev ... Dev	2020-06-06 17:30:40 +02:00
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