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.