Utilities

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

Represents atoms distributed on a standard grid descriptor.

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

Calculate PAW kinetic energy contribution as a function of G.