20 Commits

Author	SHA1	Message	Date
Anthony Scemama	caa11f20ea	Fixed singles when no beta exc	2023-06-10 11:56:07 +02:00
eginer	ef3a52f54d	added write_pt_charges.py	2023-02-23 16:38:40 +01:00
eginer	c341718982	fixed the 10.hf.bats	2023-02-07 13:23:00 +01:00
eginer	cf0c8e75ae	added point charges test	2023-02-07 13:13:14 +01:00
Anthony Scemama	92ac2d2eea	Reset Huckel guess	2020-12-08 23:18:47 +01:00
Anthony Scemama	008d1b9e8f	Improved huckel guess	2020-12-08 20:37:20 +01:00
Anthony Scemama	18e0818e9d	Fixed tests	2020-11-11 16:54:41 +01:00
Anthony Scemama	6b2020d40d	Orthogonalize MOs	2020-11-11 10:26:36 +01:00
Anthony Scemama	3ec31857f9	Try to fix travis NaN	2020-08-28 23:57:11 +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
Anthony Scemama	bdc065a68f	Fixing tests	2020-05-26 02:52:10 +02:00
Anthony Scemama	a90b446beb	Fixed floating-point exceptions	2020-05-25 19:22:10 +02:00
Emmanuel Giner	c4ded9dcfb	added basis correction and test	2020-04-06 15:06:16 +02:00
Emmanuel Giner	f4fa819249	cleaning in dft	2020-03-30 17:40:24 +02:00
Anthony Scemama	5d6805f926	Fixing tests	2020-02-05 14:27:28 +01:00
Anthony Scemama	8af3e708ad	Fixing tests	2020-02-05 13:11:04 +01:00
Anthony Scemama	a812993d8c	Fixed tests	2020-02-05 11:48:44 +01:00
Emmanuel Giner LCT	40239f100c	Merge alors	2019-10-24 13:56:53 +02:00
Anthony Scemama	24d9745056	Initial commit	2019-01-25 11:39:31 +01:00