5.21.10. tools.get_dipole

eminus.tools.get_dipole(scf, n=None)[source]

Calculate the electric dipole moment.

This function does not account for periodicity, it may be a good idea to center the system.

Reference: J. Chem. Phys. 155, 224109.

Parameters:

scf – SCF object.

Keyword Arguments:

n – Real-space electronic density.

Returns:

Electric dipole moment in e * Bohr.