qimpy.transport.Transport

class Transport(*, ab_initio=None, fermi_circle=None, patch_set=None, parameter_grid=None, time_evolution=None, checkpoint=None, checkpoint_out=None, comm=None, process_grid_shape=None)

Bases: TreeNode

Parameters:

  • ab_initio (AbInitio | dict | None) –

  • fermi_circle (FermiCircle | dict | None) –

  • patch_set (PatchSet | dict | None) –

  • parameter_grid (ParameterGrid | dict | None) –

  • time_evolution (TimeEvolution) –

  • checkpoint (str | None) –

  • checkpoint_out (str | None) –

  • comm (Comm | None) –

  • process_grid_shape (Sequence[int] | None) –

__init__(*, ab_initio=None, fermi_circle=None, patch_set=None, parameter_grid=None, time_evolution=None, checkpoint=None, checkpoint_out=None, comm=None, process_grid_shape=None)

Compose a System to calculate from its pieces. Each piece could be provided as an object or a dictionary of parameters suitable for initializing that object.

Parameters:

  • ab_initio (AbInitio | dict | None) – [Input file] Ab-initio material. Exactly one supported material type must be specified.

  • fermi_circle (FermiCircle | dict | None) – [Input file] Fermi-circle material for graphene/2DEG. Exactly one supported material type must be specified.

  • geometry – [Input file] Geometry specification.

  • checkpoint (str | None) – [Input file] Checkpoint file to read at start-up.

  • checkpoint_out (str | None) – [Input file] Checkpoint file pattern to write at regular intervals. The pattern should contain an integer format eg. ‘{:04d}’ that can be replaced with the frame number.

  • comm (Comm | None) – Overall communicator for system. Defaults to qimpy.rc.comm if unspecified.

  • process_grid_shape (Sequence[int] | None) – Parallelization dimensions over replicas, k-points and bands/basis, used to initialize a qimpy.mpi.ProcessGrid. Dimensions that are -1 will be auto-determined based on number of tasks available to split along them. Default: all process grid dimensions are auto-determined.

  • patch_set (PatchSet | dict | None) –

  • parameter_grid (ParameterGrid | dict | None) –

  • time_evolution (TimeEvolution | dict | None) –

Methods

__init__

Compose a System to calculate from its pieces.

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.

run

save

save_checkpoint

Save self and all children in hierarchy to cp_path.

Attributes

material

geometry

time_evolution

child_names

Names of attributes with child objects.