pele.potentials.RadialGaussian#

class pele.potentials.RadialGaussian#

define the python interface to the c++ RadialGaussian potential implementation

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

get_k()

get_l0()

get_log_prefactor()

get_r_cutoff()

set_k(newk)

set_l0(newl0)

set_log_prefactor(newlog_prefactor)

set_r_cutoff(newr_cutoff)

Attributes