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 ()

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)

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_.

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.

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.

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.

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.