Tools for polarizable potentials

This module contains utility functions for polarizable potentials.

Module contents for quippy.polarization:

Functions

born_effective_charge(pot, at0[, dx, args_str]) Calculate Born effective charges for all atoms in at0
epsilon_infty(pot, at[, deltafield, zerotol]) Calculate dielectric tensor.
screened_effective_charge(born, eps) Compute screened effective charge tensor from Born and dielectric tensors
quippy.polarization.born_effective_charge(pot, at0, dx=1e-05, args_str=None)[source]

Calculate Born effective charges for all atoms in at0

Potential must be polarizable, i.e. compute dipole moments.

quippy.polarization.epsilon_infty(pot, at, deltafield=0.001, zerotol=1e-05)[source]

Calculate dielectric tensor.

Potential must be polarisable and allow an external electic field to be applied.

quippy.polarization.screened_effective_charge(born, eps)[source]

Compute screened effective charge tensor from Born and dielectric tensors