qimpy.dft.export.BGW

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

Bases: TreeNode

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

Parameters:
__init__(*, system, filename, checkpoint_in=(None, ''))

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

child_names

Names of attributes with child objects.

variant_name

Version of children having variants (if any)
export(system)

Export BGW HDF5 file.

Parameters:

system (System)

Return type:

None

filename: str

BGW-format HDF5 file to output