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sc::DIIS(3) MPQC sc::DIIS(3) NAME sc::DIIS - The DIIS class provides DIIS extrapolation. SYNOPSIS #include <diis.h> Inherits sc::SelfConsistentExtrapolation. Public Member Functions DIIS (int strt=1, int ndi=5, double dmp=0, int ngr=1, int ngrdiis=1) DIIS (StateIn &) DIIS (const Ref< KeyVal > &) The DIIS KeyVal constructor recognizes 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. int extrapolate (const Ref< SCExtrapData > &data, const Ref< SCExtrapError > &error) void start_extrapolation () void reinitialize () void print (std::ostream &=ExEnv::out0()) const Override DescribedClass::print. Public Member Functions inherited from sc::SelfConsistentExtrapolation SelfConsistentExtrapolation (StateIn &) SelfConsistentExtrapolation (const Ref< KeyVal > &) The only keyword read is tolerance#, which is usually not needed since the objects using SelfConsistentExtrapolation should set the tolerances as needed. 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 set_tolerance (double t) double tolerance () double error () int converged () virtual int extrapolate (const Ref< SCExtrapData > &data, const Ref< SCExtrapError > &error)=0 virtual void start_extrapolation () virtual void reinitialize ()=0 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 init () Protected Member Functions inherited from sc::SelfConsistentExtrapolation void set_error (double e) 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 int start int ndiis int iter int ngroup int ngroupdiis double damping_factor double * btemp double ** bold double ** bmat Ref< SCExtrapData > dtemp_data Ref< SCExtrapError > dtemp_error Ref< SCExtrapData > Ldata Ref< SCExtrapData > * diism_data Ref< SCExtrapError > * diism_error 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 DIIS class provides DIIS extrapolation. Constructor & Destructor Documentation sc::DIIS::DIIS (const Ref< KeyVal > &) The DIIS KeyVal constructor recognizes the following keywords: n This integer maximum number of data sets to retain. The default is 5. start The DIIS extrapolation will begin on the iteration given by this integer. The default is 1. damping_factor This nonnegative floating point number is used to dampen the DIIS extrapolation. The default is 0.0. ngroup The number of iterations in a DIIS group. DIIS extrapolation is only used for the first ngroupdiis of these interations. The default is 1. If ngroup is 1 and ngroupdiis is greater than 0, then DIIS will be used on all iterations after and including the start iteration. ngroupdiis The number of DIIS extrapolations to do at the beginning of an iteration group. See the documentation for ngroup. Member Function Documentation int sc::DIIS::extrapolate (const Ref< SCExtrapData > & data, const Ref< SCExtrapError > & error) [virtual] Implements sc::SelfConsistentExtrapolation. void sc::DIIS::print (std::ostream & = ExEnv::out0()) const [virtual] Override DescribedClass::print. Reimplemented from sc::DescribedClass. void sc::DIIS::reinitialize () [virtual] Implements sc::SelfConsistentExtrapolation. void sc::DIIS::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::DIIS::start_extrapolation () [virtual] Reimplemented from sc::SelfConsistentExtrapolation. Author Generated automatically by Doxygen for MPQC from the source code. Version 2.3.1 Tue May 13 2025 sc::DIIS(3)
NAME | SYNOPSIS | Detailed Description | Constructor & Destructor Documentation | Member Function Documentation | Author
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