Open agseaton opened 1 year ago
The Livermore EADL provides fractional subshell occupancies for some elements. For example, Boron has L_2 and L_3 subshells with 0.33 and 0.67 electrons.
However, in pyxray only the integral part of the value is retained: https://github.com/openmicroanalysis/pyxray/blob/b06478f6c251d92e878713d18d5c7bc063bac0fb/pyxray/parser/perkins1991.py#L306
This results in e.g. Boron having empty L_2 and L_3 subshells. I'm assuming this is a bug?
The Livermore EADL provides fractional subshell occupancies for some elements. For example, Boron has L_2 and L_3 subshells with 0.33 and 0.67 electrons.
However, in pyxray only the integral part of the value is retained: https://github.com/openmicroanalysis/pyxray/blob/b06478f6c251d92e878713d18d5c7bc063bac0fb/pyxray/parser/perkins1991.py#L306
This results in e.g. Boron having empty L_2 and L_3 subshells. I'm assuming this is a bug?