pele.potentials.GMINPotential.getEnergyGradientHessian

GMINPotential.getEnergyGradientHessian(coords)[source]

return the energy, gradient, and Hessian at the given coordinates

Previous topic

pele.potentials.GMINPotential.getEnergyGradient

Next topic

pele.potentials.GMINPotential.getEnergyGradientNumerical