Charged atoms? #103
Description
What is the status of charged atom calculation in skprogs, in terms of physics and code?
I can tell that skdef.py has some base for charged atom calculation - although currently it starts with charge=0 and complains if the occupations do not sum up to "charge", which is zero by definition. I can possibly override this, but then - would that be a physically sane calculation?
I did not find an skdef hsd keyword for atomic charge, which is another issue, maybe.
Hence, this post is something in between bug report and feature request.