Input file documentation for qimpy.transport

QimPy uses the YAML format for input files. See below for a complete list of settings. Most settings have sensible defaults: start with the Tutorials to see the most commonly used settings and then use the following as a reference for more information on each setting.

Click on each setting to open a more detailed documentation, and also to link to the corresponding entry in the API Reference. In addition to settings listed below, the special keyword include can be used at any level to effectively load another YAML file into that level of the heirarchy.

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: