ElectrodeConstraint¶
This module is used to constrain variables in a device system to the bulk electrode values, up to a
certain distance. Electrode constraints are turned off with the keyword ElectrodeConstraint.Off
.
Alternatively, a constraint on the density matrix can be defined by declaring an instance of
ElectrodeConstraint.DensityMatrix
.
- class DensityMatrix(electrode_constraint_length=None)¶
Class for representing a Density Matrix Constraint for Device simulations. See
ElectrodeConstraint
documentation a usage example.- Parameters:
electrode_constraint_length (PhysicalQuantity of type length) – The part of the density matrix that is constraint by the electrode density matrix Default:
0.0 * Angstrom
- electrodeConstraintLength()¶
- Returns:
The electrode constraint length.
- Return type:
PhysicalQuantity of type length
Usage Examples¶
Setup a calculation with a constrained 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,
)