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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< SCEx-
	 trapError > &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 *object-
	 name, 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  inte-
	 ger. The default is 1.

     damping_factor
	 This  nonnegative  floating point number is used to dampen the DIIS ex-
	 trapolation. 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  itera-
	 tion group. See the documentation for ngroup.

Member Function Documentation
   int sc::DIIS::extrapolate (const Ref< SCExtrapData > & data, const Ref< SCEx-
     trapError > & 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			 Thu Sep 3 2026 		     sc::DIIS(3)
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