get_hess_grad
- optking.optimize.get_hess_grad(computer, o_molsys)[source]
Compute hessian and fetch gradient from output if possible. Perform separate gradient calculation if needed :param computer: :type computer: compute_wrappers.ComputeWrapper :param o_molsys: :type o_molsys: molsys.Molsys
- Return type
tuple(np.ndarray, np.ndarray)
Notes
Hessian is in internals gradient is in cartesian