sc_Function - Man Page

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.

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  throw ()
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.

Public Member Functions inherited from sc::RefCount
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
void unmanage ()
Turn off the reference counting mechanism for this object.
int managed () const
Return 1 if the object is managed. Otherwise return 0.

Public Member Functions inherited from sc::Identity
Identifier identifier ()
Return the Identifier for this argument.

Public Member Functions inherited from sc::Compute
virtual void obsolete ()
Marks all results as being out of date.

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.

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_.

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.

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)

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.

Compute a quick, approximate hessian.

Reimplemented in sc::MolecularEnergy.

Reimplemented in sc::MolecularEnergy.

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.

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.

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

Reimplemented in sc::UnrestrictedSCF, and sc::OneBodyWavefunction.

Reimplemented in sc::MolecularEnergy.

Set and retrieve the coordinate values.

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

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.