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: file: [string] # Name of HDF5 file to load materials data from. T: [float] # Temperature. mu: 0.0 # Chemical potential in equilbrium. rotation: null # 3 x 3 rotation matrix from material to simulation frame. orbital-zeeman: null # Whether to include L matrix elements in Zeeman coupling. observable-names: n # Control which observables will be output. relaxation-time: # Relaxation-time approximation to scattering: tau-e: inf # Conduction bands relaxation time. tau-h: inf # Valance bands relaxation time. tau-s-e: inf # Electron spin relaxation time. tau-s-h: inf # Hole spin relaxation time. tau-eh: inf # Relaxation time of conduction-valance off diagonal terms. max-dmu: 0.001 # Maximum mu change in Newton-Rhapson method. tau-recomb: inf # Recombination time. nv: 0 # Number of valance bands. eps: 1e-12 # Precision in the determination of mu_e and mu_h. only-diagonal: yes # Whether only diagonal terms change. lindblad: # Ab-initio lindblad scattering: scale-factor: 1.0 # Overall scale factor for scattering rate. light: # Light-matter interaction (coherent / Lindblad): coherent: yes # Switch between coherent and Lindbladian implementations. gauge: velocity # Switch between 'velocity' or 'length' gauge. A0: null # Vector potential amplitude. E0: null # Electric-field amplitude. omega: 0.0 # Angular frequency / photon energy of the light. t0: 0.0 # Center of Gaussian pulse, used only if sigma is non-zero. sigma: 0.0 # Time width of Gaussian pulse, if non-zero. smearing: 0.001 # Width of Gaussian function to represent delta function. emField: # Electromagnetic fields: grad-phi: (0.0, 0.0, 0.0) # Scalar potential. pulseB: # Magnetic field pulses: B0: (0.0, 0.0, 0.0) # Magnetic field amplitude vector. g: 0.0 # Gyromagnetic ratio magnitude to calculate mean Larmor frequency. g-flip: 0.0 # Gyromagnetic ratio magnitude to calculate flip time. t-starts: (0.0,) # Start times of oscillating magnetic field pulse. angles: (3.141592653589793,) # Corresponding target spin rotation angles (in radians). 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. r-c: inf # Cyclotron radius, corresponding to external magnetic field theta0: 0.0 # Angle of first k-point. specularity: 1.0 # Specularity of reflection at all surfaces. single-band: # Single-band model material for energy-resolved charge transport: lattice: # Bulk lattice vectors / unit cell definition: system: null # Specify crystal system and geometry parameters. vectors: null # Three lattice vectors, each with (x, y, z) in bohrs. Rbasis: null # Real-space basis vectors in columns. scale: 1.0 # Scale factor for lattice vectors. compute-stress: no # Whether to compute and report stress. movable: no # Whether to move lattice during geometry relaxation / dynamics. move-scale: (1.0, 1.0, 1.0) # Scale factor for moving each lattice vector. periodic: (yes, yes, yes) # Whether each lattice direction is periodic. center: (0.0, 0.0, 0.0) # Center of cell for periodicity break along non-periodic directions. kmesh: [typing.Sequence[int] or <class 'numpy.ndarray'>] # Uniform k-point mesh from which to select relevant k-points. v: 0.0 # Velocity specifying a linear dispersion model. m: 0.0 # Effective mass specifying a quadratic dispersion model. mu: [float] # Backround/reference chemical potential of initial state T: [float] # Backround/reference temperature of initial state nT-below: 5 # Include states with energies starting at this many T below mu. nT-above: 5 # Include states with energies up to this many T above mu. scatter: # Explicit state-dependent scattering kernel: dE: [float] # Energy conservation width. epsilon-bg: [float] # Background dielectric constant. lambda-D: [float] # Debye screening length of electrons. block-size: 128 # Number of real-space points to calculate together. conserve-energy: yes # Whether to enforce exact energy conservation of e-e scattering. patch-set: # Geometry consisting of bicubic patches: svg-file: [string] # Path to an SVG file containing the input geometry. svg-unit: 1.0 # Real length corresponding to one unit of distance in SVG. grid-spacing: [float] # Maximum spacing between grid points anywhere in the geometry. contacts: [string or dict | None] # Dictionary of contact names to parameters. grid-size-max: 0 # Maximum grid points per dimension after quad subdvision. save-rho: no # Whether to write the full density matrices to the checkpoint file. cent-diff-deriv: no # Whether to use the simple central-difference derivative operator. parameter-grid: # Virtual geometry of disconnected points for batched dynamics: shape: [int] # Dimensions of parameter grid (always 2D). dimension1: null # Parameter names and values to sweep along dimension 1. dimension2: null # Parameter names and values to sweep along dimension 2. save-rho: no # Whether to write the full density matrices to the checkpoint file. time-evolution: # Time integration options: dt: 0.0 # Time step for evolution. dt-save: 0.0 # Time interval at which to save results. t-max: 0.0 # Stop evolution at this time. n-collate: 0 # Number of save-steps to collect into each checkpoint file. integrator: RK2 # Integrator for time-stepping: RK2 or RK4. steady-state: null # Steady state options. checkpoint: null # Checkpoint file to read at start-up. checkpoint-out: null # Checkpoint file pattern to write at regular intervals.
Component classes:
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.
single-band
Type: SingleBand, Default: null
Single-band model material for energy-resolved charge transport. Exactly one supported material type must be specified.
patch-set
Type: PatchSet, Default: null
Geometry consisting of bicubic patches. Exactly one supported geometry type must be specified.
parameter-grid
Type: ParameterGrid, Default: null
Virtual geometry of disconnected points for batched dynamics. Exactly one supported geometry type must be specified.
time-evolution
Type: TimeEvolution, Default: null
Time integration options.
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.