NAME

       sc::Function - The Function class is an abstract base class that, given a set of
       coordinates, will compute a value and possibly a gradient and hessian at that point.

SYNOPSIS

       #include <function.h>

       Inherits sc::SavableState, and sc::Compute.

       Inherited by sc::MolecularEnergy, and sc::Volume.

   Public Member Functions
       Gradient Members
       These are analogous to the routines that deal with values, but work with gradients
       instead.

           virtual RefSCVector gradient ()
           int gradient_needed () const
           int do_gradient (int)
           virtual void set_desired_gradient_accuracy (double)
           virtual double actual_gradient_accuracy () const
           virtual double desired_gradient_accuracy () const
           AccResultRefSCVector & gradient_result ()

       Hessian Members
       These are analogous to the routines that deal with values, but work with the hessian
       instead.

           virtual RefSymmSCMatrix hessian ()
           int hessian_needed () const
           int do_hessian (int)
           virtual void set_desired_hessian_accuracy (double)
           virtual double actual_hessian_accuracy () const
           virtual double desired_hessian_accuracy () const
           AccResultRefSymmSCMatrix & hessian_result ()
           virtual void guess_hessian (RefSymmSCMatrix &)
               Compute a quick, approximate hessian.
           virtual RefSymmSCMatrix inverse_hessian (RefSymmSCMatrix &)
           virtual int value_implemented () const
               Information about the availability of values, gradients, and hessians.
           virtual int gradient_implemented () const
           virtual int hessian_implemented () const
           virtual void set_x (const RefSCVector &)
               Set and retrieve the coordinate values.
           RefSCVector get_x () const
           const RefSCVector & get_x_no_copy () const
           virtual Ref< NonlinearTransform > change_coordinates ()
               An optimizer can call change coordinates periodically to give the function an
               opportunity to change its coordinate system.
           virtual void print (std::ostream &=ExEnv::out0()) const
               Print information about the object.

       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.

       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.

       Public Member Functions inherited from sc::Compute
       virtual void obsolete ()
           Marks all results as being out of date.

   Protected Member Functions
       Update Members
       Update the various computable results.

           virtual void set_value (double)
           virtual void set_gradient (RefSCVector &)
           virtual void set_hessian (RefSymmSCMatrix &)
           virtual void set_matrixkit (const Ref< SCMatrixKit > &)
               Set the SCMatrixKit that should be used to construct the requisite vectors and
               matrices.
           virtual void set_dimension (const RefSCDimension &)

       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 Member Functions inherited from sc::Compute
       virtual void compute ()=0
           Recompute at least the results that have compute true and are not already computed.

   Protected Attributes
       Ref< SCMatrixKit > matrixkit_
           Used to construct new matrices.
       RefSCVector x_
           The variables.
       RefSCDimension dim_
           The dimension of x_.
       AccResultdouble value_
           The value of the function at x_.
       AccResultRefSCVector gradient_
           The gradient at x_.
       AccResultRefSymmSCMatrix hessian_
           The hessian at x_.

   Accuracy Setting Members
       Set the accuracies with which the various computables have been computed.
       virtual void set_actual_value_accuracy (double)
       virtual void set_actual_gradient_accuracy (double)
       virtual void set_actual_hessian_accuracy (double)
       RefSCVector & get_x_reference ()
           Get read/write access to the coordinates for modification.
       void do_change_coordinates (const Ref< NonlinearTransform > &)
           Change the coordinate system and apply the given transform to intermediates matrices
           and vectors.
       Function (StateIn &)
       Function (const Function &)
       Function (const Ref< KeyVal > &, double funcacc=DBL_EPSILON, double gradacc=DBL_EPSILON,
           double hessacc=DBL_EPSILON)
           The keyval constructor reads the following keywords:
       Function & operator= (const Function &)
       Ref< SCMatrixKit > matrixkit () const
           Return the SCMatrixKit used to construct vectors and matrices.
       RefSCDimension dimension () const
           Return the SCDimension of the problem.
       virtual 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 double value ()
           Return the value of the function.
       int value_needed () const
           Returns nonzero if the current value is not up-to-date.
       int do_value (int)
           If passed a nonzero number, compute the value the next time compute() is called.
       AccResultdouble & value_result ()
       virtual void set_desired_value_accuracy (double)
           Set the accuracy to which the value is to be computed.
       virtual double actual_value_accuracy () const
           Return the accuracy with which the value has been computed.
       virtual double desired_value_accuracy () const
           Return the accuracy with which the value is to be computed.

   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 Function class is an abstract base class that, given a set of coordinates, will
       compute a value and possibly a gradient and hessian at that point.

Constructor & Destructor Documentation

   sc::Function::Function (const Ref< KeyVal > &, double funcacc = DBL_EPSILON, double gradacc =
       DBL_EPSILON, double hessacc = DBL_EPSILON)
       The keyval constructor reads the following keywords:

       matrixkit
           Gives a SCMatrixKit object. If it is not specified, a default SCMatrixKit is selected.

       value_accuracy
           Sets the accuracy to which values are computed. The default is the machine accuracy.

       gradient_accuracy
           Sets the accuracy to which gradients are computed. The default is the machine
           accuracy.

       hessian_accuracy
           Sets the accuracy to which hessians are computed. The default is the machine accuracy.

Member Function Documentation

   virtual Ref< NonlinearTransform > sc::Function::change_coordinates () [virtual]
       An optimizer can call change coordinates periodically to give the function an opportunity
       to change its coordinate system. A return value of 0 means the coordinates were not
       changed. Otherwise, a transform object to the new coordinate system is return. The
       function object applies the transform to any objects it contains. This will obsolete the
       function data.

       Reimplemented in sc::MolecularEnergy.

   int sc::Function::do_value (int)
       If passed a nonzero number, compute the value the next time compute() is called. Return a
       nonzero number if the value was previously to be computed.

   virtual void sc::Function::guess_hessian (RefSymmSCMatrix &) [virtual]
       Compute a quick, approximate hessian.

       Reimplemented in sc::MolecularEnergy.

   virtual RefSymmSCMatrix sc::Function::hessian () [virtual]
       Reimplemented in sc::MolecularEnergy.

   virtual void sc::Function::print (std::ostream & = ExEnv::out0()) const [virtual]
       Print information about the object.

       Reimplemented from sc::DescribedClass.

       Reimplemented in sc::MolecularEnergy, sc::TaylorMolecularEnergy, sc::Wavefunction,
       sc::CLKS, sc::HSOSKS, sc::UKS, sc::MBPT2, sc::MBPT2_R12, sc::PsiWavefunction, sc::CLHF,
       sc::CLSCF, sc::HSOSHF, sc::HSOSSCF, sc::OSSHF, sc::OSSSCF, sc::SCF, sc::TCHF, sc::TCSCF,
       sc::UHF, sc::UnrestrictedSCF, sc::OneBodyWavefunction, sc::SphereShape, and
       sc::UncappedTorusHoleShape.

   virtual void sc::Function::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::MolecularEnergy, sc::SumMolecularEnergy, sc::TaylorMolecularEnergy,
       sc::CLKS, sc::HSOSKS, sc::UKS, sc::MBPT2, sc::MP2BasisExtrap, sc::MBPT2_R12,
       sc::PsiWavefunction, sc::PsiSCF, sc::PsiCCSD, sc::PsiCCSD_T, sc::CLHF, sc::CLSCF,
       sc::HSOSHF, sc::HSOSSCF, sc::OSSHF, sc::OSSSCF, sc::SCF, sc::TCHF, sc::TCSCF, sc::UHF,
       sc::UnrestrictedSCF, sc::ExtendedHuckelWfn, sc::OneBodyWavefunction, sc::HCoreWfn, and
       sc::Wavefunction.

   virtual void sc::Function::set_desired_value_accuracy (double) [virtual]
       Set the accuracy to which the value is to be computed.

       Reimplemented in sc::UnrestrictedSCF, and sc::OneBodyWavefunction.

   virtual void sc::Function::set_gradient (RefSCVector &) [protected],  [virtual]
       Reimplemented in sc::MolecularEnergy.

   virtual void sc::Function::set_x (const RefSCVector &) [virtual]
       Set and retrieve the coordinate values.

       Reimplemented in sc::MolecularEnergy, sc::SumMolecularEnergy, and sc::Volume.

   virtual int sc::Function::value_implemented () const [virtual]
       Information about the availability of values, gradients, and hessians.

       Reimplemented in sc::SumMolecularEnergy, sc::TaylorMolecularEnergy, sc::CLKS, sc::HSOSKS,
       sc::UKS, sc::MBPT2, sc::MBPT2_R12, sc::CLHF, sc::HSOSHF, sc::OSSHF, sc::TCHF, sc::UHF,
       sc::ExtendedHuckelWfn, sc::HCoreWfn, and sc::Shape.

Author

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