gpaw

Module to handle ab initio electrostatic potentials from the DFT code GPAW.

Functions

get_core_correction_interpolators(setups, ...)
integrate_slice(array, gpts, a, b, thickness)	Integrate the planes of array along its last axis between the heights a and b, and Fourier interpolate the result to gpts.

Classes

GPAWParametrization([nodes, integration_step])	Calculate an Independent Atomic Model (IAM) potential based on a GPAW DFT calculation.
GPAWPotential(calculators[, gpts, sampling, ...])	Calculate the electrostatic potential from a (set of) converged GPAW DFT calculation(s).