.. include:: autodoc_abbr_options_c.rst .. index:: triple: setting; keywords; optimize() pair: geometry optimization; function call pair: gradient; function call see: opt(); optimize() .. _`sec:opt()`: Geometry Optimization, :py:func:`~driver.optimize` and :py:func:`~driver.gradient` ================================================================================== * :ref:`Psi4 Native Gradient Methods ` * :ref:`Psi4 Native DFT Gradient Methods (excepting double-hybrids) ` * :ref:`CFOUR Interfaced Gradient Methods ` For further discussion of geometry optimization, see Sec. :ref:`sec:optking`. :py:func:`~driver.optimize` is the only command most users will ever need to access directly to perform geometry optimizations. Behind the scenes, :py:func:`~driver.optimize` is a wrapper that repeatedly calls :py:func:`~driver.gradient` that computes the gradient then adds a call to the :ref:`geometry projection module `. .. autofunction:: driver.optimize(name [, molecule, return_wfn, func, mode, dertype, hessian_with]) .. autofunction:: driver.gradient(name [, molecule, return_wfn, func, dertype])