NAME

       sc::MolEnergyConvergence

SYNOPSIS

       Inherits sc::Convergence.

   Public Member Functions
       MolEnergyConvergence (StateIn &)
       MolEnergyConvergence (const Ref< KeyVal > &)
           The KeyVal constructor.
       void save_data_state (StateOut &)
           Save the base classes (with save_data_state) and the members in the same order that
           the StateIn CTOR initializes them.
       void get_grad (const Ref< Function > &)
           Set the current gradient and displacement.
       void get_x (const Ref< Function > &)
       void set_nextx (const RefSCVector &)
       int converged ()
           Return nonzero if the optimization has converged.

   Protected Member Functions
       void set_defaults ()

   Protected Attributes
       Ref< MolecularEnergy > mole_
       int cartesian_

   Additional Inherited Members

Constructor & Destructor Documentation

   sc::MolEnergyConvergence::MolEnergyConvergence (const Ref< KeyVal > &)
       The KeyVal constructor. In addition to the keywords read by Convergence, the following
       keywords are examined:

       energy
           The MolecularEnergy object. This is required.

       cartesian
           If true, cartesian displacements and gradients will be compared to the convergence
           criteria. The default is true.

Member Function Documentation

   void sc::MolEnergyConvergence::save_data_state (StateOut &) [virtual]
       Save the base classes (with save_data_state) and the members in the same order that the
       StateIn CTOR initializes them. This must be implemented by the derived class if the class
       has data.

       Reimplemented from sc::SavableState.

Author

       Generated automatically by Doxygen for MPQC from the source code.