Utilities

class gpaw.utilities.partition.AtomPartition(comm, rank_a, name='unnamed')[source]

Represents atoms distributed on a standard grid descriptor.

gpaw.utilities.ibz2bz.ibz2bz(input_gpw, output_gpw=None)[source]

Unfold IBZ to full BZ and write new gpw-file.

Example:

ibz2bz('abc.gpw')

This will create a ‘abc-bz.gpw’ file. Works also from the command line:

$ python3 -m gpaw.utilities.ibz2bz abc.gpw
gpaw.utilities.dipole.dipole_matrix_elements(*args, **kwargs)[source]

Deprecated.

Use gpaw.new.pwfd.wave_functions.PWFDWaveFunctions.dipole_matrix_elements instead.

gpaw.utilities.dipole.dipole_matrix_elements_from_calc(calc, n1, n2, center=None)[source]

Calculate dipole matrix-elements (units: eÅ).

Parameters
  • n1 (int) – Band range.

  • n2 (int) – Band range.

  • center (Vector) – Center of molecule in Å. Defaults to center of cell.

gpaw.utilities.ekin.ekin(dataset)[source]

Calculate PAW kinetic energy contribution as a function of G.