I noticed that the package pymatgen-analysis-defects has a get_ipr_in_window() function to calculate the inverse participation ratio. I would like to use this to calculate the IPR in a (relatively) large amorphous cluster of atoms in Vasp. I am curious as to what path should be used for generating the bandstructure object. Would a simple mesh be appropriate? Any specific advice on how to use the function would be gratefully received. If there is another package that can be used for generate the IPR that suggestion would be welcome as well, but it would be convenient to use the pymatgen fabric if possible.
The function is rather easy to use. Since I am dealing with amorphous structures, I was worried about the details of the band structure, but a pymatgen bandstructure object is all that is needed and a regular M-P grid is sufficient.