SingleContourIntegralParameters

SingleContourIntegralParameters(integral_lower_bound=None, circle_eccentricity=None, logarithmic_bunching=None, circle_points=None, real_axis_point_density=None, real_axis_infinitesimal=None, real_axis_kbt_padding_factor=None, fermi_line_points=None, fermi_function_poles=None, contour_type=None)

Representation of the contour parameters when using a single contour.

Deprecated since version 2016.0: Use ContourParameters instead.

Parameters:
  • integral_lower_bound (PhysicalQuantity of type energy) – The distance between the lowest Fermi-level to the lowest energy circle contour point.
    Default: 1.5 * Hartree
  • circle_eccentricity (float) – The eccentricity of the circle contour. This should be a float between 0 and 1. 0 is a circle, 1 is a line.
    Default: 0.3
  • logarithmic_bunching (float) – Logarithmic bunching of the circle contour around the Fermi level. This should be a float between 0 and 1. 0 means no bunching, equidistant points, 1 means all bunched, centred on the Fermi Level.
    Default: 0.3
  • circle_points (int) – The number of points on the circle contour. Must be at least 3.
    Default: 30
  • real_axis_point_density (PhysicalQuantity of type energy) – Spacing between the points on bias window integration line close to the real axis.
    Default: 0.001 * Hartree
  • real_axis_infinitesimal (PhysicalQuantity of type energy) – Small imaginary shift of the bias window integration line from the real axis.
    Default: 0.001 * Hartree
  • real_axis_kbt_padding_factor (float) – The integration line is extended with the amount \(f k_b T\) below and above the electrode Fermi levels where \(f\) is this value. Must be larger than 0.0.
    Default: 5.0
  • fermi_line_points (int) – The number of points on the straight line from the Fermi energy level up to infinity. This should be an integer in the range 1 to 11 (inclusive).
    Default: 10
  • fermi_function_poles (int) – The number of poles of the Fermi function to include. Determines the imaginary shift of the straight line from the Fermi level to infinity. Must be positive.
    Default: 8
  • contour_type (Left | Right) – The side this contour is used for.
    Default: Left
Returns:

A ContourParameters object consisting of the SemiCircleContour equilibrium contour and the RealAxisContour Non-equilibrium contour.

Return type:

ContourParameters

Notes

This class is deprecated and only included for backwards compatibility.

A SingleContourIntegralParameters object

contour_parameters = SingleContourIntegralParameters(
    integral_lower_bound=5.0*Hartree,
    circle_eccentricity=0.5,
    logarithmic_bunching=0.4,
    circle_points=30,
    real_axis_point_density=0.002*eV,
    real_axis_infinitesimal=1e-05*eV,
    real_axis_kbt_padding_factor=0.6,
    fermi_line_points=10,
    fermi_function_poles=8,
    contour_type=Right)

is equivalent to the following ContourParameters object

eq_contour = SemiCircleContour(
    integral_lower_bound=5.0*Hartree,
    circle_eccentricity=0.5,
    logarithmic_bunching=0.4,
    circle_points=30
    fermi_line_points=10,
    fermi_function_poles=8)

neq_contour = RealAxisContour(
    real_axis_point_density=0.002*eV,
    real_axis_infinitesimal=1e-05*eV
    real_axis_kbt_padding_factor=0.6)

contour_parameters = ContourParameters(
    equilibrium_contour=eq_contour,
    non_equilibrium_contour=neq_contour,
    method=SingleContour(direction=Right))