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:
|
value = int(float_(row[11:22])) |
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:
pyxray/pyxray/parser/perkins1991.py
Line 306 in b06478f
This results in e.g. Boron having empty L_2 and L_3 subshells. I'm assuming this is a bug?