Bonding descriptors (pengwann.descriptors)

Compute chemical bonding descriptors from Wannier functions.

This module contains a single class, the DescriptorCalculator, which contains the core functionality of pengwann: computing various descriptors of chemical bonding from Wannier functions as output by Wannier90.

Classes

DescriptorCalculator(dos_array, num_wann, ...)

Compute descriptors of chemical bonding and local electronic structure.