pele.potentials.PyInversePower

class pele.potentials.PyInversePower(pow, eps, radii, ndim=2, boxvec=None, boxl=None, use_cell_lists=False, ncellx_scale=1.0, exact_sum=False)

A python based inversepower potential for small system sizes with periodic boundary conditions. This takes care of when particles interact twice with each other across periodic boundaries.

The parameters are set to be the same as the Cython version.

Methods

NumericalDerivative(coords[, eps])	return the gradient calculated numerically
NumericalHessian(coords[, eps])	return the Hessian matrix of second derivatives computed numerically
getEnergy(coords)	return the energy at the given coordinates
getEnergyGradient(coords)	return the energy and gradient at the given coordinates
getEnergyGradientHessian(coords)	return the energy, gradient, and Hessian at the given coordinates
getEnergyGradientNumerical(coords)
getGradient(coords)	return the gradient at the given coordinates
getHessian(coords)	return the hessian
test_potential(coords[, eps])	print some information testing whether the analytical gradients are correct

Attributes