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sc::MolEnergyConvergence(3) MPQC sc::MolEnergyConvergence(3) NAME sc::MolEnergyConvergence SYNOPSIS Inherits sc::Convergence. Public Member Functions MolEnergyConvergence (StateIn &) MolEnergyConvergence (const Ref< KeyVal > &) The KeyVal constructor. 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 get_grad (const Ref< Function > &) Set the current gradient and displacement. void get_x (const Ref< Function > &) void set_nextx (const RefSCVector &) int converged () Return nonzero if the optimization has converged. Public Member Functions inherited from sc::Convergence 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 set_defaults () Protected Member Functions inherited from sc::Convergence 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 Ref< MolecularEnergy > mole_ int cartesian_ Protected Attributes inherited from sc::Convergence 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) Constructor & Destructor Documentation sc::MolEnergyConvergence::MolEnergyConvergence (const Ref< KeyVal > &) The KeyVal constructor. In addition to the keywords read by Convergence, the following keywords are examined: energy The MolecularEnergy object. This is required. cartesian If true, cartesian displacements and gradients will be compared to the convergence criteria. The default is true. Member Function Documentation int sc::MolEnergyConvergence::converged () [virtual] Return nonzero if the optimization has converged. Reimplemented from sc::Convergence. void sc::MolEnergyConvergence::get_grad (const Ref< Function > &) [virtual] Set the current gradient and displacement. Reimplemented from sc::Convergence. void sc::MolEnergyConvergence::get_x (const Ref< Function > &) [virtual] Reimplemented from sc::Convergence. void sc::MolEnergyConvergence::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. void sc::MolEnergyConvergence::set_nextx (const RefSCVector &) [virtual] Reimplemented from sc::Convergence. Author Generated automatically by Doxygen for MPQC from the source code. Version 2.3.1 Tue May 13 2025 sc::MolEnergyConvergence(3)
NAME | SYNOPSIS | Constructor & Destructor Documentation | Member Function Documentation | Author
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