Closed rowanwalker96 closed 1 year ago
@rowanwalker96 Well, you have found a bug! In the method MultipoleExpansion._calc_multipole_coef
, in line 224, it reads
xyz = chg['xyz']
But it should be
xyz = chg['xyz'] - self.center_of_charge
If you want you can fix that, add a test and send me a pull request. Then you are one of the contributors. If you don't want or don't have time, no problem, then I can do it.
Version 0.3.1 deployed on pypi fixing this issue.
and
give different answers despite being the same arrangement of charges around the evaluation point, is this correct?