ElectrodeConstraint.DensityMatrix

	ElectrodeConstraint.DensityMatrix
NeutralAtom	DeviceAlgorithmParameters

Name

ElectrodeConstraint.DensityMatrix — Class for representing a Density Matrix Constraint for Device simulations

Synopsis

Namespace: NanoLanguage

Object ElectrodeConstraint.DensityMatrix(electrode_constraint_length)

Description

Constructor for Device Simulations with a constraint density matrix

List of Arguments

electrode_constraint_length

The part of the density matrix that is constraint by the electrode density matrix

Type: PhysicalQuantity with a length unit

Default:


          0.0*Angstrom

Object Methods

A ElectrodeConstraint.DensityMatrix object provides the following query functions:

electrodeConstraintLength(): Return the electrode constraint length

Usage Examples

Setup a calculation with a constraint density matrix.

electrode_constraint = ElectrodeConstraint.DensityMatrix(
    electrode_constraint_length=6.*Ang
    )
device_algorithm_parameters = DeviceAlgorithmParameters(
    electrode_constraint=electrode_constraint
    )

calculator = DeviceHuckelCalculator(
    device_algorithm_parameters = device_algorithm_parameters,
    )

Notes

Electrode constraints are turned off with the keyword ElectrodeConstraint.Off


NeutralAtom		DeviceAlgorithmParameters