add_point_charges_fourier

add_point_charges_fourier#

abtem.potentials.charge_density.add_point_charges_fourier(array, atoms, broadening=0.0)[source]#

Add the nuclear point charges in Reciprocal space.

Parameters:
  • array (np.ndarray) – Array representing 3D charge density to which the point charges are added.

  • atoms (ase.Atoms) – Atoms from which the nuclear charges with magnitudes and positions are determined.

  • broadening (float) – Gaussian broadening of the point charges (default is 0.0).

Returns:

density – 3D charge density with added nuclear charges in reciprocal space.

Return type:

np.ndarray