Inherits sc::SavableState, and sc::Compute.
Inherited by sc::MolecularEnergy, and sc::Volume.
Public Member Functions
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 ()
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 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 &)
Ref< SCMatrixKit > matrixkit_
Used to construct new matrices.
The dimension of x_.
The value of the function at x_.
The gradient at x_.
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 (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
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:
Gives a SCMatrixKit object. If it is not specified, a default SCMatrixKit is selected.
Sets the accuracy to which values are computed. The default is the machine accuracy.
Sets the accuracy to which gradients are computed. The default is the machine 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::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::Wavefunction, sc::HCoreWfn, sc::OneBodyWavefunction, sc::ExtendedHuckelWfn, sc::UnrestrictedSCF, sc::UHF, sc::TCSCF, sc::TCHF, sc::SCF, sc::OSSSCF, sc::OSSHF, sc::HSOSSCF, sc::HSOSHF, sc::CLSCF, sc::CLHF, sc::PsiCCSD_T, sc::PsiCCSD, sc::PsiSCF, sc::PsiWavefunction, sc::MBPT2_R12, sc::MP2BasisExtrap, sc::MBPT2, sc::UKS, sc::HSOSKS, sc::CLKS, sc::TaylorMolecularEnergy, sc::SumMolecularEnergy, and sc::MolecularEnergy.
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