PairPotential

	PairPotential
SlaterKosterOnsiteParameters	MolecularEnergySpectrum

Name

PairPotential — Class for input of a repulsive pairpotential

Synopsis

Namespace: NanoLanguage

PairPotential(
element_pair,
distances,
values
)

Description

The constructor for the PairPotential class

PairPotential Arguments

element_pair

Tuple with two PeriodicTable elements

Type: (PeriodicTableElement, PeriodicTableElement)

Default:


          None

distances

list of distances for the pair potential

Type: list with physical quantity of unit length

Default:


          None

values

The values of the pair potential at the given distances

Type: list with physical quantity of unit energy

Default:


          None

PairPotential Methods

A PairPotential object provides the following methods:

This object supports cloning. See the section called “Cloning of ATK Python objects”.
distances(): Return the distances of the pair potential
elementPair(): Return the element pair of the pair potential.
values(): Return the values of the pair potential

Usage Examples

Make a repulsive exponential pair potential between two carbon atoms

#define a cutoff distance
rc = 4.
#Define a list of distances
distances = numpy.linspace(0.0,rc,401)
#Evaluate an exponential function at the distance
#(subtract the value in the endpoint to make it go to 0)
values = 50.*(numpy.exp(-3.*distances)-numpy.exp(-3.*rc))
#Setup the pair potential object
pair_potential = PairPotential(
    element_pair = (Carbon, Carbon),
    distances = distances * Bohr,
    values = values * eV,
    )

Notes

The PairPotential is used to define a pair wise interaction between two elements. It is used to define the repulsive term for HuckelCalculator, DeviceHuckelCalculator, SlaterKosterCalculator and DeviceSlaterKosterCalculator.


SlaterKosterOnsiteParameters		MolecularEnergySpectrum