33 Commits

Author	SHA1	Message	Date
Anthony Scemama	883e369b4e	Fixed 4-idx	2018-08-05 00:31:48 +02:00
Anthony Scemama	4f41af9e31	Four-idx transformation	2018-07-20 16:10:20 +02:00
Anthony Scemama	955f9d014b	Added tests for AOBasis	2018-07-05 00:39:44 +02:00
Anthony Scemama	8ded68a447	Added stream in Four_idx	2018-06-28 14:43:24 +02:00
Anthony Scemama	e4a3e1da97	Fixed overflow in Boys function	2018-06-27 13:13:59 +02:00
Anthony Scemama	3482e02695	Working on DIIS	2018-05-31 16:46:45 +02:00
Anthony Scemama	25b3c41c50	Documentation	2018-05-30 09:46:57 +02:00
Anthony Scemama	45d0c546ad	Spherical works	2018-05-30 01:15:45 +02:00
Anthony Scemama	57f8c0710c	Canonical orthogonalization OK in cart. TODO: spherical.	2018-05-28 19:58:40 +02:00
Anthony Scemama	0face5817e	More functional	2018-03-22 00:29:14 +01:00
Anthony Scemama	5d73ec5144	ContractedAtomicShell	2018-03-20 14:11:31 +01:00
Anthony Scemama	cc3ae9b8a3	Pretty printers	2018-03-15 15:25:49 +01:00
Anthony Scemama	8918f49302	Documentation	2018-02-24 23:57:38 +01:00
Anthony Scemama	d7d018b3ea	Cleaning	2018-02-23 16:40:35 +01:00
Anthony Scemama	23389acfc8	Hartree-Fock OK	2018-02-22 18:20:45 +01:00
Anthony Scemama	5fd94119f6	Working on HF	2018-02-21 17:06:24 +01:00
Anthony Scemama	0455da3b46	Nuclear repulsion	2018-02-20 23:54:48 +01:00
Anthony Scemama	6e2c5130ca	Optimized Incomplete Gamma	2018-02-09 01:32:07 +01:00
Anthony Scemama	5e87c5edef	Indentation	2018-02-03 19:01:30 +01:00
Anthony Scemama	08df6eddec	Recursive Boys function + removed zerom cache	2018-02-02 21:55:41 +01:00
Anthony Scemama	49c503fa55	Optimization	2018-02-02 01:25:10 +01:00
Anthony Scemama	fb8fff6ee1	Optimization	2018-02-02 00:04:35 +01:00
Anthony Scemama	9365e69488	Optimized gamma_q	2018-02-01 23:00:22 +01:00
Anthony Scemama	91f1dacaf4	removed GSL dependency	2018-02-01 22:53:00 +01:00
Anthony Scemama	d93729deff	gamma function from libm	2018-02-01 22:39:23 +01:00
Anthony Scemama	daf96d567b	Erf	2018-02-01 22:19:23 +01:00
Anthony Scemama	b5ee17ca3e	Boys	2018-02-01 19:10:20 +01:00
Anthony Scemama	c666878dcd	Fast 00	2018-02-01 19:06:29 +01:00
Anthony Scemama	4a4809fc7e	Inserted overlap	2018-01-22 23:19:24 +01:00
Anthony Scemama	60e374eb03	ERI tested with QP -> OK	2018-01-19 17:45:55 +01:00
Anthony Scemama	73c8e48731	Optimized ERIs	2018-01-19 03:14:06 +01:00
Anthony Scemama	932d5859fe	General RR module	2018-01-18 23:42:48 +01:00
Anthony Scemama	dad44067f7	Reading both XYZ and Zmatrix	2018-01-17 15:56:57 +01:00