binary lennard jones potential with smooth cutoff
Methods
| NumericalDerivative(coords[, eps]) | return the gradient calculated numerically |
| NumericalHessian(coords[, eps]) | return the Hessian matrix of second derivatives computed numerically |
| getEnergy(coords) | |
| getEnergyGradient(coords) | |
| getEnergyGradientHessian(coords) | return the energy, gradient, and Hessian at the given coordinates |
| getEnergyGradientNumerical(coords) | |
| getGradient(coords) | return the gradient at the given coordinates |
| getHessian(coords) | return the hessian |
| test_potential(coords[, eps]) | print some information testing whether the analytical gradients are correct |