NAME

       sc::EFCOpt - The EFCOpt class implements eigenvector following as described by Baker in J.

SYNOPSIS

       #include <efc.h>

       Inherits sc::Optimize.

   Public Member Functions
       EFCOpt (const Ref< KeyVal > &)
           The KeyVal constructor reads the following keywords:
       EFCOpt (StateIn &)
       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 apply_transform (const Ref< NonlinearTransform > &)
       void init ()
           Initialize the optimizer.
       int update ()
           Take a step.

       Public Member Functions inherited from sc::Optimize
       Optimize (StateIn &)
           Restore the state of a Function object.
       Optimize (const Ref< KeyVal > &)
           The KeyVal constructor reads the following information:
       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 int optimize ()
           Do the optimization.
       void set_checkpoint ()
           Set up for checkpointing.
       void set_checkpoint_file (const char *)
       void set_function (const Ref< Function > &)
           Set the function to be optimized.
       void set_max_iterations (int)
           Set the iteration limit.
       Ref< Function > function () const
           Returns information about the Function being optimized.
       Ref< SCMatrixKit > matrixkit () const
       RefSCDimension dimension () const

       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 Attributes
       int tstate
       int modef
       double maxabs_gradient
       double convergence_
       double accuracy_
       RefSymmSCMatrix hessian_
       Ref< HessianUpdate > update_
       RefSCVector last_mode_

       Protected Attributes inherited from sc::Optimize
       int max_iterations_
       int n_iterations_
       int ckpt_
       int print_timings_
       double max_stepsize_
       char * ckpt_file
       Ref< Function > function_
       Ref< Convergence > conv_

   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)

       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 &)

Detailed Description

       The EFCOpt class implements eigenvector following as described by Baker in J.

       Comput. Chem., Vol 7, No 4, 385-395, 1986.

Constructor & Destructor Documentation

   sc::EFCOpt::EFCOpt (const Ref< KeyVal > &)
       The KeyVal constructor reads the following keywords:

       update
           This gives an HessianUpdate object. The default is to not update the hessian.

       transition_state
           If this is true than a transition state search will be performed. The default is
           false.

       mode_following
           If this is true, then the initial search direction for a transition state search will
           be choosen to similar to the first coordinate of the Function. The default is false.

       hessian
           By default, the guess hessian is obtained from the Function object. This keyword
           specifies an lower triangle array (the second index must be less than or equal to than
           the first) that replaces the guess hessian. If some of the elements are not given,
           elements from the guess hessian will be used.

       accuracy
           The accuracy with which the first gradient will be computed. If this is too large, it
           may be necessary to evaluate the first gradient point twice. If it is too small, it
           may take longer to evaluate the first point. The default is 0.0001.

Member Function Documentation

   void sc::EFCOpt::apply_transform (const Ref< NonlinearTransform > &) [virtual]
       Reimplemented from sc::Optimize.

   void sc::EFCOpt::init () [virtual]
       Initialize the optimizer.

       Reimplemented from sc::Optimize.

   void sc::EFCOpt::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.

   int sc::EFCOpt::update () [virtual]
       Take a step. Returns 1 if the optimization has converged, otherwise 0.

       Implements sc::Optimize.

Author

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