Transport input documentation

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.

Used to initialize class qimpy.transport.Transport.

YAML template:

ab-initio:                                                       # Ab-initio material:
  fname: [string]                                                # File name to load materials data from.
  rotation: ((1.0, 0.0, 0.0), (0.0, 1.0, 0.0), (0.0, 0.0, 1.0))  # 3 x 3 rotation matrix from material to simulation frame.

fermi-circle:                                                    # Fermi-circle material for graphene/2DEG:
  kF: [float]                                                    # Fermi wave vector in atomic units.
  vF: [float]                                                    # Fermi velocity in atomic units.
  N-theta: [int]                                                 # Number of k along Fermi circle.
  theta0: 0.0                                                    # Angle of first k-point.

checkpoint: null                                                 # Checkpoint file to read at start-up.
checkpoint-out: null                                             # Checkpoint file pattern to write at regular intervals.

Component classes:

• AbInitio
• FermiCircle

Parameters:

ab-initio

Type: AbInitio, Default: null

Ab-initio material. Exactly one supported material type must be specified.

fermi-circle

Type: FermiCircle, Default: null

Fermi-circle material for graphene/2DEG. Exactly one supported material type must be specified.

checkpoint

Type: string or null, Default: null

Checkpoint file to read at start-up.

checkpoint-out

Type: string or null, Default: null

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.