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sc::EFCOpt(3) MPQC sc::EFCOpt(3) NAME sc::EFCOpt - The EFCOpt class implements eigenvector following as described by Baker in J. SYNOPSIS #include <efc.h> Inherits sc::Optimize. Public Member Functions EFCOpt (const Ref< KeyVal > &) The KeyVal constructor reads the following keywords: EFCOpt (StateIn &) 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. void apply_transform (const Ref< NonlinearTransform > &) void init () Initialize the optimizer. int update () Take a step. Public Member Functions inherited from sc::Optimize Optimize (StateIn &) Restore the state of a Function object. Optimize (const Ref< KeyVal > &) The KeyVal constructor reads the following information: 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 int optimize () Do the optimization. void set_checkpoint () Set up for checkpointing. void set_checkpoint_file (const char *) void set_function (const Ref< Function > &) Set the function to be optimized. void set_max_iterations (int) Set the iteration limit. virtual void init () Initialize the optimizer. virtual int update ()=0 Take a step. virtual void apply_transform (const Ref< NonlinearTransform > &) Ref< Function > function () const Returns information about the Function being optimized. Ref< SCMatrixKit > matrixkit () const RefSCDimension dimension () const 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. Protected Attributes int tstate int modef double maxabs_gradient double convergence_ double accuracy_ RefSymmSCMatrix hessian_ Ref< HessianUpdate > update_ RefSCVector last_mode_ Protected Attributes inherited from sc::Optimize int max_iterations_ int n_iterations_ int ckpt_ int print_timings_ double max_stepsize_ char * ckpt_file Ref< Function > function_ Ref< Convergence > conv_ 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) 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 &) Detailed Description The EFCOpt class implements eigenvector following as described by Baker in J. Comput. Chem., Vol 7, No 4, 385-395, 1986. Constructor & Destructor Documentation sc::EFCOpt::EFCOpt (const Ref< KeyVal > &) The KeyVal constructor reads the following keywords: update This gives an HessianUpdate object. The default is to not update the hessian. transition_state If this is true than a transition state search will be performed. The default is false. mode_following If this is true, then the initial search direction for a transition state search will be choosen to similar to the first coordinate of the Function. The default is false. hessian By default, the guess hessian is obtained from the Function object. This keyword specifies an lower triangle array (the second index must be less than or equal to than the first) that replaces the guess hessian. If some of the elements are not given, elements from the guess hessian will be used. accuracy The accuracy with which the first gradient will be computed. If this is too large, it may be necessary to evaluate the first gradient point twice. If it is too small, it may take longer to evaluate the first point. The default is 0.0001. Member Function Documentation void sc::EFCOpt::apply_transform (const Ref< NonlinearTransform > &) [virtual] Reimplemented from sc::Optimize. void sc::EFCOpt::init () [virtual] Initialize the optimizer. Reimplemented from sc::Optimize. void sc::EFCOpt::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. int sc::EFCOpt::update () [virtual] Take a step. Returns 1 if the optimization has converged, otherwise 0. Implements sc::Optimize. Author Generated automatically by Doxygen for MPQC from the source code. Version 2.3.1 Tue May 13 2025 sc::EFCOpt(3)
NAME | SYNOPSIS | Detailed Description | Constructor & Destructor Documentation | Member Function Documentation | Author
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