DragonFly On-Line Manual Pages

sc::Convergence(3)                   MPQC                   sc::Convergence(3)

NAME
       sc::Convergence - The Convergence class is used by the optimizer to
       determine when an optimization is converged.

SYNOPSIS
       #include <conv.h>

       Inherits sc::SavableState.

       Inherited by sc::MolEnergyConvergence.

   Public Member Functions
       Convergence (double tolerance)
       Convergence (StateIn &)
       Convergence (const Ref< KeyVal > &)
           The KeyVal constructor reads the following keywords:
       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.
       virtual void get_grad (const Ref< Function > &)
           Set the current gradient and displacement.
       virtual void get_x (const Ref< Function > &)
       virtual void set_nextx (const RefSCVector &)
       virtual void reset ()
           Set the current gradient and displacement to null.
       virtual int converged ()
           Return nonzero if the optimization has converged.

   Protected Member Functions
       void check_conv (const char *heading, double val, double bound, int
           &pass, int &fail)
       void set_defaults ()

   Protected Attributes
       RefSCVector grad_
       RefSCVector x_
       RefSCVector nextx_
       int use_max_disp_
       double max_disp_
       int use_max_grad_
       double max_grad_
       int use_rms_disp_
       double rms_disp_
       int use_rms_grad_
       double rms_grad_
       int use_graddisp_
       double graddisp_

   Additional Inherited Members

Detailed Description
       The Convergence class is used by the optimizer to determine when an
       optimization is converged.

       The KeyVal input for Convergence is given below. Giving none of these
       keywords is the same as giving the following input:

         conv<Convergence>: (
           max_disp = 1.0e-6
           max_grad = 1.0e-6
           graddisp = 1.0e-6
         )

Constructor & Destructor Documentation
   sc::Convergence::Convergence (const Ref< KeyVal > &)
       The KeyVal constructor reads the following keywords:

       max_disp
           The value of the maximum displacement must be less then the value
           of this keyword for the calculation to be converged. The default is
           to not check this parameter. However, if no other keyword are
           given, default convergence parameters are chosen as described
           above.

       max_grad
           The value of the maximum gradient must be less then the value of
           this keyword for the calculation to be converged. The default is to
           not check this parameter. However, if no other keyword are given,
           default convergence parameters are chosen as described above.

       rms_disp
           The value of the RMS of the displacements must be less then the
           value of this keyword for the calculation to be converged. The
           default is to not check this parameter. However, if no other
           keyword are given, default convergence parameters are chosen as
           described above.

       rms_grad
           The value of the RMS of the gradients must be less then the value
           of this keyword for the calculation to be converged. The default is
           to not check this parameter. However, if no other keyword are
           given, default convergence parameters are chosen as described
           above.

       graddisp
           The value of the scalar product of the gradient vector with the
           displacement vector must be less then the value of this keyword for
           the calculation to be converged. The default is to not check this
           parameter. However, if no other keyword are given, default
           convergence parameters are chosen as described above.

Member Function Documentation
   void sc::Convergence::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::Convergence(3)