qimpy.dft.export.BGW

class BGW(*, system, filename, checkpoint_in=CheckpointPath(checkpoint=None, path=''))

Bases: TreeNode

Fixed geometry, i.e. only optimize electronic degrees of freedom.

Parameters

• system (System) –

• filename (str) –

• checkpoint_in (CheckpointPath) –

__init__(*, system, filename, checkpoint_in=CheckpointPath(checkpoint=None, path=''))

Export data for BerkeleyGW.

Parameters

• system (System) – Overall electronic DFT system to export data for.

• filename (str) – [Input file] Filename for BerkeleyGW output.

• checkpoint_in (CheckpointPath) –

Return type

None

Methods

__init__	Export data for BerkeleyGW.
add_child	Construct child object self.`attr_name` of type cls.
add_child_one_of	Invoke add_child on one of several child options in args.
export	Export BGW HDF5 file.
save_checkpoint	Save self and all children in hierarchy to cp_path.

Attributes

filename

BGW-format HDF5 file to output

export(system)

Export BGW HDF5 file.

Parameters

system (System) –

Return type

None

filename: str

BGW-format HDF5 file to output