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.

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 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 ()
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

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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