Potentials (pele.potentials)

This module contains all the potentials that are included in pele. The list is not very long because we have made it very easy for you to write your own.

Base Potential

All potentials are derived from the base class

BasePotential Base class for all potentials

When creating your own potential, only member function which must absolutely be overloaded is getEnergy(). Many routines in pele also use gradient information, so it is highly recommended to also implement getEnergyGradient(). Otherwise the gradients will be calculated numerically and your system will run a lot slower.

pele potentials

these are potentials that exist completely within the pele package

LJ define the python interface to the c++ LJ implementation
LJCut([eps, sig, rcut, boxl]) lennard jones potential with a cutoff that is continuous and smooth
LJpshift(natoms, ntypeA[, boxl, rcut, ...]) binary lennard jones potential with smooth cutoff
ATLJ([eps, sig, Z]) Lennard Jones + three body Axilrod-Teller term
XYModel([dim, phi, periodic, phases]) XY model of 2d spins on a lattice
HeisenbergModel([dim, field_disorder, fields]) The classical Heisenberg Model of 3d spins on a lattice.
HeisenbergModelRA([dim, field_disorder, fields]) The classical Heisenberg Model of 3d spins on a lattice with random anisotropy.

GMIN potentials

GMINPotential(GMIN) Interface to fortran GMIN potential

other external potentials

to be written

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