pele.potentials.Morse

class pele.potentials.Morse(rho=1.6047, r0=2.897, A=0.7102, boxvec=None, rcut=None)

the morse potential

R0 is the position of the bottom of the well. rho is the width of the well and has units of inverse length. A is the energy scale.

## Danger: I added a few print statements that somehow caused the tests to pass In the future this potential will need to be removed because I suspect the fortran python interface is leaking memory

Methods

NumericalDerivative(coords[, eps])	return the gradient calculated numerically
NumericalHessian(coords[, eps])	return the Hessian matrix of second derivatives computed numerically
getEnergy(x)	return the energy at the given coordinates
getEnergyGradient(x)	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