Stuff for testing things

class ase.calculators.test.FreeElectrons(restart=None, ignore_bad_restart_file=False, label=None, atoms=None, **kwargs)[source]

Free-electron band calculator.


nvalence: int
Number of electrons
kpts: dict
K-point specification.


>>> calc = FreeElectrons(nvalence=1, kpts={'path': 'GXL'})

Basic calculator implementation.

restart: str
Prefix for restart file. May contain a directory. Default is None: don’t restart.
ignore_bad_restart_file: bool
Ignore broken or missing restart file. By default, it is an error if the restart file is missing or broken.
label: str
Name used for all files. May contain a directory.
atoms: Atoms object
Optional Atoms object to which the calculator will be attached. When restarting, atoms will get its positions and unit-cell updated from file.
calculate(atoms, properties, system_changes)[source]
get_eigenvalues(kpt, spin=0)[source]
implemented_properties = [‘energy’]