sc::Function Class Reference

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. More...

#include <function.h>

Inheritance diagram for sc::Function:

sc::SavableState sc::Compute sc::DescribedClass sc::RefCount sc::Identity sc::MolecularEnergy sc::Volume sc::Wavefunction sc::BatchElectronDensity sc::ElectronDensity sc::Shape sc::MBPT2 sc::OneBodyWavefunction sc::PsiWavefunction sc::ConnollyShape sc::UnionShape sc::MBPT2_R12 sc::SCF sc::PsiCCSD sc::PsiCCSD_T sc::PsiSCF sc::DiscreteConnollyShape sc::VDWShape sc::CLSCF sc::HSOSSCF sc::UnrestrictedSCF sc::PsiCLHF sc::PsiHSOSHF sc::PsiUHF sc::CLHF sc::CLKS sc::HSOSHF sc::HSOSKS sc::UHF sc::UKS List of all members.

Public Member Functions

 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:.
Functionoperator= (const Function &)
Ref< SCMatrixKitmatrixkit () 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.
AccResultdoublevalue_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.
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 RefSCVectorget_x_no_copy () const
virtual Ref< NonlinearTransformchange_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.
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
AccResultRefSCVectorgradient_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
AccResultRefSymmSCMatrixhessian_result ()

Protected Member Functions

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 &)
RefSCVectorget_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.
Update Members
Update the various computable results.

virtual void set_value (double)
virtual void set_gradient (RefSCVector &)
virtual void set_hessian (RefSymmSCMatrix &)
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)

Protected Attributes

Ref< SCMatrixKitmatrixkit_
 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_.

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 void sc::Function::set_matrixkit ( const Ref< SCMatrixKit > &   )  [protected, virtual]

Set the SCMatrixKit that should be used to construct the requisite vectors and matrices.

void sc::Function::do_change_coordinates ( const Ref< NonlinearTransform > &   )  [protected]

Change the coordinate system and apply the given transform to intermediates matrices and vectors.

Ref<SCMatrixKit> sc::Function::matrixkit (  )  const

Return the SCMatrixKit used to construct vectors and matrices.

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::CLKS, sc::HSOSKS, sc::UKS, sc::MBPT2, sc::MBPT2_R12, sc::PsiWavefunction, sc::PsiSCF, sc::PsiCCSD, sc::PsiCCSD_T, sc::CLHF, sc::CLSCF, sc::HSOSHF, sc::HSOSSCF, sc::SCF, sc::UHF, sc::UnrestrictedSCF, sc::OneBodyWavefunction, and sc::Wavefunction.

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 int sc::Function::value_implemented (  )  const [virtual]

Information about the availability of values, gradients, and hessians.

Reimplemented in sc::CLKS, sc::HSOSKS, sc::UKS, sc::MBPT2, sc::MBPT2_R12, sc::CLHF, sc::HSOSHF, sc::UHF, and sc::Shape.

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.


The documentation for this class was generated from the following file:
Generated at Mon Dec 3 23:23:56 2007 for MPQC 2.3.1 using the documentation package Doxygen 1.5.2.