pele.utils.frozen_atoms.FreezePot

class pele.utils.frozen_atoms.FreezePot(pot, frozen, natoms)

potential wrapper for frozen particles

the gradient will be set to zero for all frozen particles

Parameters:

pot

the potential object

frozen

a list of frozen particles

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
getEnergyGradientList(coords)
getEnergyGradientNumerical(coords)
getEnergyList(coords)
getGradient(coords)	return the gradient at the given coordinates
getHessian(coords)	return the hessian
get_1d_indices(atomlist)
test_potential(coords[, eps])	print some information testing whether the analytical gradients are correct

Attributes