DragonFly On-Line Manual Pages

Search: Section:  

sc::MolEnergyConvergence(3)          MPQC          sc::MolEnergyConvergence(3)


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.

Version 2.3.1                   Fri Feb 19 2016    sc::MolEnergyConvergence(3)

Search: Section: