pele.potentials.InversePowerHS

class pele.potentials.InversePowerHS

define the python interface to the c++ InversePowerHS implementation

Methods

NumericalDerivative(x[, eps])
NumericalHessian(x[, eps])
close_enough(pow_in, pow_true)
getAtomOrder(coords)
getEnergy(x)
getEnergyGradient(x)
getEnergyGradientHessian(x)
getEnergyGradientHessianInPlace(x, grad, hess)
getEnergyGradientInPlace(x, grad)
getGradient(x)
getHessian(x)
getHessianInPlace(x, hess)	In Place gradient and hessian calls
getInteractionGradient(r, atomi, atomj)
getInteractionHessian(r, atomi, atomj)
getNeighbors(coords[, include_atoms, ...])
getOverlaps(coords)
get_ndim()
get_radii()

Attributes