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 <math/optimize/function.h>

Inheritance diagram for sc::Function:

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 ()

Members that check whether the desired accuracies were set to the default values.
virtual bool	desired_value_accuracy_set_to_default () const

virtual bool	desired_gradient_accuracy_set_to_default () const

virtual bool	desired_hessian_accuracy_set_to_default () const

virtual void	guess_hessian (RefSymmSCMatrix &)
	Compute a quick, approximate hessian.

virtual RefSymmSCMatrix	inverse_hessian (RefSymmSCMatrix &)

Members that check the availability of values, gradients, and hessians.
virtual int	value_implemented () const

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.

void	print_desired_accuracy (std::ostream &=ExEnv::out0()) const
	similar to print(), but only prins desired accuracies

virtual bool	throw_if_tolerance_exceeded () const
	Overridden Compute member.

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 MPQC__NOEXCEPT
	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.

Ref< DescribedClass >	ref ()
	Return this object wrapped up in a Ref smart pointer.

Public Member Functions inherited from sc::RefCount
size_t	identifier () const
	Return the unique identifier for this object that can be compared for different objects of different types.

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
	Return 1 if the object is managed. Otherwise return 0.

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_.

bool	desired_value_accuracy_set_to_default_

bool	desired_gradient_accuracy_set_to_default_

bool	desired_hessian_accuracy_set_to_default_

bool	throw_if_tolerance_exceeded_

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

◆ Function()

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.

throw_if_tolerance_exceeded

If this is true, then an exception will be thrown if a result cannot be computed to the desired accuracy. The default is true.

Member Function Documentation

◆ change_coordinates()

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.

◆ do_value()

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.

◆ gradient()

virtual RefSCVector sc::Function::gradient ( )

virtual

Reimplemented in sc::MolecularEnergy.

◆ gradient_implemented()

virtual int sc::Function::gradient_implemented ( ) const

virtual

Returns: 1 (gradient implemented, analytically or numerically) or 0 (gradient not implemented, default).

Reimplemented in sc::MolecularEnergy, sc::NonreentrantUncappedTorusHoleShape, sc::ReentrantUncappedTorusHoleShape, sc::SphereShape, sc::Uncapped5SphereExclusionShape, sc::UncappedTorusHoleShape, and sc::UnionShape.

◆ guess_hessian()

virtual void sc::Function::guess_hessian ( RefSymmSCMatrix & )

virtual

Compute a quick, approximate hessian.

Reimplemented in sc::MolecularEnergy.

◆ hessian()

virtual RefSymmSCMatrix sc::Function::hessian ( )

virtual

Reimplemented in sc::MolecularEnergy.

◆ hessian_implemented()

virtual int sc::Function::hessian_implemented ( ) const

virtual

Returns: 1 (hessian implemented, analytically or numerically) or 0 (hessian not implemented, default).

Reimplemented in sc::MolecularEnergy.

◆ print()

virtual void sc::Function::print ( std::ostream & = ExEnv::out0() ) const

virtual

Print information about the object.

Reimplemented from sc::DescribedClass.

Reimplemented in mpqc::TA::SCF, mpqc::TA::Wavefunction, sc::CCR12, sc::CI, sc::CLHF, sc::CLKS, sc::CLSCF, sc::DFCLHF, sc::ExternPT2R12, sc::FockBuildCLHF, sc::HSOSHF, sc::HSOSKS, sc::HSOSSCF, sc::ManyBodyWavefunction, sc::MBPT2, sc::MBPT2_R12, sc::MolcasPT2R12, sc::MolecularEnergy, sc::OneBodyWavefunction, sc::OSSHF, sc::OSSSCF, sc::PsiCC3_PT2R12, sc::PsiCC_PT2R12, sc::PsiCCSD_PT2R12, sc::PsiCCSD_PT2R12T, sc::PsiCLHF, sc::PsiCorrWavefunction, sc::PsiHSOSHF, sc::PsiRASCI, sc::PsiRASSCF, sc::PsiUHF, sc::PsiWavefunction, sc::PT2R12, sc::SCF, sc::SphereShape, sc::SpinOrbitalPT2R12, sc::TaylorMolecularEnergy, sc::TCHF, sc::TCSCF, sc::UHF, sc::UKS, sc::UncappedTorusHoleShape, sc::UnrestrictedSCF, and sc::Wavefunction.

◆ save_data_state()

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::CADFCLHF, sc::CI, sc::CLHF, sc::CLKS, sc::CLSCF, sc::DFCLHF, sc::ExtendedHuckelWfn, sc::FockBuildCLHF, sc::HCoreWfn, sc::HSOSHF, sc::HSOSKS, sc::HSOSSCF, sc::LCorr, sc::LMP2, sc::ManyBodyWavefunction, sc::MBPT2, sc::MBPT2_R12, sc::MolecularEnergy, sc::MP2BasisExtrap, sc::OneBodyWavefunction, sc::OSSHF, sc::OSSSCF, sc::PsiCC2, sc::PsiCC3, sc::PsiCC3_PT2R12, sc::PsiCC, sc::PsiCC_PT2R12, sc::PsiCCSD, sc::PsiCCSD_PT2R12, sc::PsiCCSD_PT2R12T, sc::PsiCCSD_T, sc::PsiCorrWavefunction, sc::PsiRASCI, sc::PsiRASSCF, sc::PsiSCF, sc::PsiWavefunction, sc::PT2R12, sc::SCF, sc::SpinOrbitalPT2R12, sc::SumMolecularEnergy, sc::SuperpositionOfAtomicDensities, sc::TaylorMolecularEnergy, sc::TCHF, sc::TCSCF, sc::UHF, sc::UKS, sc::UnrestrictedSCF, and sc::Wavefunction.

◆ set_desired_gradient_accuracy()

virtual void sc::Function::set_desired_gradient_accuracy ( double )

virtual

Reimplemented in sc::MolecularEnergy.

◆ set_desired_value_accuracy()

virtual void sc::Function::set_desired_value_accuracy ( double )

virtual

Set the accuracy to which the value is to be computed.

Reimplemented in sc::ExternPT2R12, sc::ManyBodyWavefunction, sc::MBPT2, sc::MBPT2_R12, sc::OneBodyWavefunction, sc::PsiCorrWavefunction, sc::PT2R12, sc::SpinOrbitalPT2R12, and sc::UnrestrictedSCF.

◆ set_gradient()

virtual void sc::Function::set_gradient ( RefSCVector & )

protectedvirtual

Reimplemented in sc::MolecularEnergy.

◆ set_x()

virtual void sc::Function::set_x ( const RefSCVector & )

virtual

Set and retrieve the coordinate values.

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

◆ throw_if_tolerance_exceeded()

virtual bool sc::Function::throw_if_tolerance_exceeded ( ) const

virtual

Overridden Compute member.

Reimplemented from sc::Compute.

◆ value_implemented()

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

virtual

Returns: 1 (value implemented) or 0 (value not implemented, default). Must be overridden for the class to be useful.

Reimplemented in sc::CCR12, sc::CI, sc::CLHF, sc::CLKS, sc::ExtendedHuckelWfn, sc::ExternPT2R12, sc::HCoreWfn, sc::HSOSHF, sc::HSOSKS, sc::LMP2, sc::MBPT2, sc::MBPT2_R12, sc::MolcasPT2R12, sc::OSSHF, sc::PT2R12, sc::Shape, sc::SpinOrbitalPT2R12, sc::SumMolecularEnergy, sc::SuperpositionOfAtomicDensities, sc::TaylorMolecularEnergy, sc::TCHF, sc::UHF, and sc::UKS.

The documentation for this class was generated from the following file:

src/lib/math/optimize/function.h

Public Member Functions

Protected Member Functions

Protected Attributes

Accuracy Setting Members

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ Function()

Member Function Documentation

◆ change_coordinates()

◆ do_value()

◆ gradient()

◆ gradient_implemented()

◆ guess_hessian()

◆ hessian()

◆ hessian_implemented()

◆ print()

◆ save_data_state()

◆ set_desired_gradient_accuracy()

◆ set_desired_value_accuracy()

◆ set_gradient()

◆ set_x()

◆ throw_if_tolerance_exceeded()

◆ value_implemented()