pele.potentials.InversePowerStillingerCut

class pele.potentials.InversePowerStillingerCut

Python interface to C++ implementation of InversePowerStillingerCut, a smooth potential with cutoff distance.

Parameters:

powinteger

Exponent value

radiinp.array

List of particles radii

ndiminteger

Euclidean dimension of simulation box

rcutfloat

cutoff distance

boxvecarray

Box vector

boxlfloat

In case the box is a cube, the cube length can be given as boxl instead of providing boxvec

Methods

NumericalDerivative(x[, eps])
NumericalHessian(x[, eps])
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

Attributes

periodic