GPAWParametrization

class abtem.potentials.gpaw.GPAWParametrization(nodes=None, integration_step=0.002)

Bases: object

Calculate an Independent Atomic Model (IAM) potential based on a GPAW DFT calculation.

__init__(nodes=None, integration_step=0.002)

Methods

__init__([nodes, integration_step])
charge(symbol[, charge])	Calculate the radial charge density for an atom.
potential(symbol[, charge])
scattering_factor(symbol[, charge])
x_ray_scattering_factor(symbol[, charge])

charge(symbol, charge=0.0)

Calculate the radial charge density for an atom.

Parameters:

• symbol (str) – Chemical symbol of the atomic element.

• charge (float, optional) – Charge the atom by the given fractional number of electrons.

Returns:

charge – Function of the radial charge density with parameter ‘r’ corresponding to the radial distance from the core.

Return type:

callable