pele.potentials.SumGaussianPot

class pele.potentials.SumGaussianPot

Sum of GaussianPot

Sum of gaussian-shaped potentials.

Parameters:

meansarray, shape (number of gaussians, number of degrees of freedom)

Array of means for gaussian potential sum.

covarray, shape (number of gaussians, number of degrees of freedom)

Array of covariance matrix diagonals for gaussian potential sum.

Methods

NumericalDerivative(x[, eps])
NumericalHessian(x[, eps])
getEnergy(x)
getEnergy2ndGradient(coords)
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

bdim
dim