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.

       Public Member Functions inherited from sc::SavableState
       SavableState & operator= (const SavableState &)
       void save_state (StateOut &)
           Save the state of the object as specified by the StateOut object.
       void save_object_state (StateOut &)
           This can be used for saving state when the exact type of the object is known for both
           the save and the restore.
       virtual void save_vbase_state (StateOut &)
           Save the virtual bases for the object.

       Public Member Functions inherited from sc::DescribedClass
       DescribedClass (const DescribedClass &)
       DescribedClass & operator= (const DescribedClass &)
       ClassDesc * class_desc () const  throw ()
           This returns the unique pointer to the ClassDesc corresponding to the given type_info
           object.
       const char * class_name () const
           Return the name of the object's exact type.
       int class_version () const
           Return the version of the class.
       virtual void print (std::ostream &=ExEnv::out0()) const
           Print the object.

       Public Member Functions inherited from sc::RefCount
       int lock_ptr () const
           Lock this object.
       int unlock_ptr () const
           Unlock this object.
       void use_locks (bool inVal)
           start and stop using locks on this object
       refcount_t nreference () const
           Return the reference count.
       refcount_t reference ()
           Increment the reference count and return the new count.
       refcount_t dereference ()
           Decrement the reference count and return the new count.
       int managed () const
       void unmanage ()
           Turn off the reference counting mechanism for this object.
       int managed () const
           Return 1 if the object is managed. Otherwise return 0.

       Public Member Functions inherited from sc::Identity
       Identifier identifier ()
           Return the Identifier for this argument.

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

       Protected Member Functions inherited from sc::SavableState
       SavableState (const SavableState &)
       SavableState (StateIn &)
           Each derived class StateIn CTOR handles the restore corresponding to calling
           save_object_state, save_vbase_state, and save_data_state listed above.

       Protected Member Functions inherited from sc::RefCount
       RefCount (const RefCount &)
       RefCount & operator= (const RefCount &)

   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
       Static Public Member Functions inherited from sc::SavableState
       static void save_state (SavableState *s, StateOut &)
       static SavableState * restore_state (StateIn &si)
           Restores objects saved with save_state.
       static SavableState * key_restore_state (StateIn &si, const char *keyword)
           Like restore_state, but keyword is used to override values while restoring.
       static SavableState * dir_restore_state (StateIn &si, const char *objectname, const char
           *keyword=0)

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

   virtual int sc::Convergence::converged () [virtual]
       Return nonzero if the optimization has converged.

       Reimplemented in sc::MolEnergyConvergence.

   virtual void sc::Convergence::get_grad (const Ref< Function > &) [virtual]
       Set the current gradient and displacement.

       Reimplemented in sc::MolEnergyConvergence.

   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.

       Reimplemented in sc::MolEnergyConvergence.

Author

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