Bader Analysis

An example of Bader analysis: The water molecule.

You can attach the output charges from the bader program to the atoms for further processing:

from ase.io.bader import attach_charges

# the next two lines are equivalent (only one needed)
attach_charges(atoms)
attach_charges(atoms, 'ACF.dat')

for atom in atoms:
    print('Atom', atom.symbol, 'Bader charge', atom.charge)