pele.utils.neighbor_list.NeighborListPotentialBuild

class pele.utils.neighbor_list.NeighborListPotentialBuild(neighborList, pot)

a potential wrapper for a neighbor list, but only rebuild when told to

Parameters:

neighborList

the neighbor list object

pot

the potential object

Methods

NumericalDerivative(coords[, eps])	return the gradient calculated numerically
NumericalHessian(coords[, eps])	return the Hessian matrix of second derivatives computed numerically
buildList(coords)	instruct the neighbor list object to rebuild it's list
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