DoubleContourIntegralParameters¶
- DoubleContourIntegralParameters(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)¶
Deprecated: Use ContourParameters instead.
Representation of the contour parameters when using a double contour.
Deprecated: from v2016.0, 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
- Returns:
A
ContourParameters
object consisting of theSemiCircleContour
equilibrium contour and theRealAxisContour
Non-equilibrium contour. Both left and right are set.- Return type:
Notes¶
This class is deprecated and only included for backwards compatibility.
A DoubleContourIntegralParameters object:
contour_parameters = DoubleContourIntegralParameters(
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)
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=DoubleContour())