12 Commits

Author	SHA1	Message	Date
eginer	ef3a52f54d	added write_pt_charges.py	2023-02-23 16:38:40 +01:00
eginer	766fabf1d2	point charges work	2023-02-07 12:50:33 +01:00
Anthony Scemama	a90b446beb	Fixed floating-point exceptions	2020-05-25 19:22:10 +02:00
Anthony Scemama	9c52a612dd	Interatomic distance	2020-05-25 09:29:57 +02:00
Anthony Scemama	c614cb3922	Fixed conversion	2020-05-15 15:12:39 +02:00
Kevin Gasperich	f65b7c0ead	minor name change	2019-12-09 12:16:48 -06:00
Anthony Scemama	46d61b4117	Added imaginary EZFIO arrays for one-e	2019-12-02 18:18:30 +01:00
Emmanuel Giner LCT	2e32cd2267	changed some radiis for DFT	2019-08-30 20:00:29 +02:00
Anthony Scemama	bf96d8c0c8	Renamed disk_access_nuclear_repulsion	2019-07-23 14:54:03 +02:00
Anthony Scemama	96c17686b4	fixed bugs with dummy atom and becke grid	2019-05-28 18:49:21 +02:00
Emmanuel Giner	02968f569e	fixed bug for dummy atoms X	2019-03-27 12:56:32 +01:00
Anthony Scemama	24d9745056	Initial commit	2019-01-25 11:39:31 +01:00