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sc::Function(3) 		      MPQC			 sc::Function(3)

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  hess-
     ian 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 hes-
	     sians.
	 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.
     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.

     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.

     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  al-
	 ready 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 interme-
	 diates matrices and vectors.
     Function ()
     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:
     virtual ~Function ()
     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	*object-
	 name, const char *keyword=0)

Detailed Description
     The  Function  class is an abstract base class that, given a set of coordi-
     nates, 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  SCMa-
	 trixKit is selected.

     value_accuracy
	 Sets  the accuracy to which values are computed. The default is the ma-
	 chine 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  ()  [vir-
     tual]
     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 [vir-
     tual]
     Print information about the object.

     Reimplemented from sc::DescribedClass.

     Reimplemented in sc::MolecularEnergy, sc::TaylorMolecularEnergy,  sc::Wave-
     function, sc::CLKS, sc::HSOSKS, sc::UKS, sc::MBPT2, sc::MBPT2_R12, sc::Psi-
     Wavefunction,  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::Taylor-
     MolecularEnergy, sc::CLKS, sc::HSOSKS, sc::UKS, sc::MBPT2,  sc::MP2BasisEx-
     trap,  sc::MBPT2_R12, sc::PsiWavefunction, sc::PsiSCF, sc::PsiCCSD, sc::Ps-
     iCCSD_T, sc::CLHF, sc::CLSCF, sc::HSOSHF, sc::HSOSSCF,  sc::OSSHF,  sc::OS-
     SSCF,  sc::SCF,  sc::TCHF, sc::TCSCF, sc::UHF, sc::UnrestrictedSCF, sc::Ex-
     tendedHuckelWfn, sc::OneBodyWavefunction, sc::HCoreWfn,  and  sc::Wavefunc-
     tion.

   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],  [vir-
     tual]
     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::Vol-
     ume.

   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
     Generated automatically by Doxygen for MPQC from the source code.

Version 2.3.1			 Thu Sep 3 2026 		 sc::Function(3)
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