FreeBSD Manual Pages
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 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. 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. 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. virtual void print (std::ostream &=ExEnv::out0()) const Print the object. 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. 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_. 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 () 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 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 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. 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::guess_hessian (RefSymmSCMatrix &) [virtual] Compute a quick, approximate hessian. Reimplemented in sc::MolecularEnergy. virtual RefSymmSCMatrix sc::Function::hessian () [virtual] Reimplemented in sc::MolecularEnergy. virtual void sc::Function::print (std::ostream & = ExEnv::out0()) const [virtual] 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. 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::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. virtual void sc::Function::set_desired_value_accuracy (double) [virtual] Set the accuracy to which the value is to be computed. Reimplemented in sc::UnrestrictedSCF, and sc::OneBodyWavefunction. virtual void sc::Function::set_gradient (RefSCVector &) [protected], [virtual] Reimplemented in sc::MolecularEnergy. virtual void sc::Function::set_x (const RefSCVector &) [virtual] Set and retrieve the coordinate values. Reimplemented in sc::MolecularEnergy, sc::SumMolecularEnergy, and sc::Volume. virtual int sc::Function::value_implemented () const [virtual] 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. Author Generated automatically by Doxygen for MPQC from the source code. Version 2.3.1 Tue May 13 2025 sc::Function(3)
NAME | SYNOPSIS | Detailed Description | Constructor & Destructor Documentation | Member Function Documentation | Author
Want to link to this manual page? Use this URL:
<https://man.freebsd.org/cgi/man.cgi?query=sc_Function&sektion=3&manpath=FreeBSD+Ports+14.3.quarterly>