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
hessian at that point.
SYNOPSIS
#include <function.h>
Inherits sc::SavableState, and sc::Compute.
Inherited by sc::MolecularEnergy, and sc::Volume.
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:
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.
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.
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 ()
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 &)
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.
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< 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_.
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.
void sc::Function::do_change_coordinates (const Ref< NonlinearTransform >
&) [protected]
Change the coordinate system and apply the given transform to
intermediates matrices and vectors.
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.
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::MBPT2, sc::MBPT2_R12, sc::SumMolecularEnergy,
sc::HCoreWfn, sc::SCF, sc::PsiCCSD_T, sc::PsiCCSD, sc::Wavefunction,
sc::MolecularEnergy, sc::HSOSSCF, sc::PsiSCF, sc::HSOSKS,
sc::OneBodyWavefunction, sc::UKS, sc::CLSCF, sc::CLKS,
sc::UnrestrictedSCF, sc::TaylorMolecularEnergy, sc::TCSCF,
sc::ExtendedHuckelWfn, sc::OSSSCF, sc::PsiWavefunction, sc::UHF,
sc::CLHF, sc::HSOSHF, sc::MP2BasisExtrap, sc::OSSHF, and sc::TCHF.
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.
virtual int sc::Function::value_implemented () const [virtual]
Information about the availability of values, gradients, and hessians.
Reimplemented in sc::MBPT2, sc::MBPT2_R12, sc::HCoreWfn,
sc::SumMolecularEnergy, sc::HSOSKS, sc::UKS, sc::CLKS,
sc::ExtendedHuckelWfn, sc::TaylorMolecularEnergy, sc::Shape, sc::UHF,
sc::CLHF, sc::HSOSHF, sc::OSSHF, and sc::TCHF.
Author
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Version 2.3.1 Fri Feb 19 2016 sc::Function(3)
