twoCenterIntegralParameters

	Core NanoLanguage elements
Spin.Type	Bravais Lattices

Name

twoCenterIntegralParameters — Parameters for controlling evaluation of two-center integrals in ATK.

Synopsis

Namespace: ATK.KohnSham or ATK.TwoProbe

dictionary twoCenterIntegralParameters(
cutoff,
points
)

Description

The function twoCenterIntegralParameters() returns a dictionary of parameters that define advanced numerical details of how two-center integrals are evaluated in ATK. These parameters are included for completeness, but should in general not be changed.

List of arguments

cutoff

Two-center integrals are evaluated in Fourier space, and this parameter controls the energy of the maximum Fourier component to be included in the integration.

Default: 2500.0*Rydberg

points

Defines the number of points to be tabulated for the two-center integrals.

Default: 1024

Usage examples

two_center_test=twoCenterIntegralParameters(
    cutoff=2700.0*Rydberg,
    points=2048
    )


Spin.Type		Bravais Lattices