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sc::Convergence(3) MPQC sc::Convergence(3) NAME sc::Convergence - The Convergence class is used by the optimizer to determine when an optimization is converged. SYNOPSIS #include <conv.h> Inherits sc::SavableState. Inherited by sc::MolEnergyConvergence. Public Member Functions Convergence (double tolerance) Convergence (StateIn &) Convergence (const Ref< KeyVal > &) The KeyVal constructor reads the following keywords: 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 void get_grad (const Ref< Function > &) Set the current gradient and displacement. virtual void get_x (const Ref< Function > &) virtual void set_nextx (const RefSCVector &) virtual void reset () Set the current gradient and displacement to null. virtual int converged () Return nonzero if the optimization has converged. 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 Member Functions void check_conv (const char *heading, double val, double bound, int &pass, int &fail) void set_defaults () 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 Attributes RefSCVector grad_ RefSCVector x_ RefSCVector nextx_ int use_max_disp_ double max_disp_ int use_max_grad_ double max_grad_ int use_rms_disp_ double rms_disp_ int use_rms_grad_ double rms_grad_ int use_graddisp_ double graddisp_ 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 Convergence class is used by the optimizer to determine when an optimization is converged. The KeyVal input for Convergence is given below. Giving none of these keywords is the same as giving the following input: conv<Convergence>: ( max_disp = 1.0e-6 max_grad = 1.0e-6 graddisp = 1.0e-6 ) Constructor & Destructor Documentation sc::Convergence::Convergence (const Ref< KeyVal > &) The KeyVal constructor reads the following keywords: max_disp The value of the maximum displacement must be less then the value of this keyword for the calculation to be converged. The default is to not check this parameter. However, if no other keyword are given, default convergence parameters are chosen as described above. max_grad The value of the maximum gradient must be less then the value of this keyword for the calculation to be converged. The default is to not check this parameter. However, if no other keyword are given, default convergence parameters are chosen as described above. rms_disp The value of the RMS of the displacements must be less then the value of this keyword for the calculation to be converged. The default is to not check this parameter. However, if no other keyword are given, default convergence parameters are chosen as described above. rms_grad The value of the RMS of the gradients must be less then the value of this keyword for the calculation to be converged. The default is to not check this parameter. However, if no other keyword are given, default convergence parameters are chosen as described above. graddisp The value of the scalar product of the gradient vector with the displacement vector must be less then the value of this keyword for the calculation to be converged. The default is to not check this parameter. However, if no other keyword are given, default convergence parameters are chosen as described above. Member Function Documentation virtual int sc::Convergence::converged () [virtual] Return nonzero if the optimization has converged. Reimplemented in sc::MolEnergyConvergence. virtual void sc::Convergence::get_grad (const Ref< Function > &) [virtual] Set the current gradient and displacement. Reimplemented in sc::MolEnergyConvergence. void sc::Convergence::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. Author Generated automatically by Doxygen for MPQC from the source code. Version 2.3.1 Tue May 13 2025 sc::Convergence(3)
NAME | SYNOPSIS | Detailed Description | Constructor & Destructor Documentation | Member Function Documentation | Author
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