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Public Member Functions | Protected Member Functions | Protected Attributes | List of all members
DIISManager Class Reference

#include <diis_general.h>

Inheritance diagram for DIISManager:
DIISManagerRestricted DIISManagerUnrestricted

Public Member Functions

int Initialize (int noOfIters)
 
int GetNoOfIters ()
 

Protected Member Functions

 DIISManager ()
 
virtual ~DIISManager ()
 
ergo_real DoScalarProductOfErrorMatrices (const normalMatrix &E1, const normalMatrix &E2)
 
int RemoveOldestIteration ()
 

Protected Attributes

symmMatrix ** F_list [2]
 
normalMatrix ** E_list [2]
 
int MaxNoOfIters
 
int MatrixDimension
 
int IterCount
 
ergo_real * B
 

Constructor & Destructor Documentation

DIISManager::DIISManager ( )
protected

References B, E_list, F_list, IterCount, and MaxNoOfIters.

DIISManager::~DIISManager ( )
protectedvirtual

References B, E_list, and F_list.

Member Function Documentation

ergo_real DIISManager::DoScalarProductOfErrorMatrices ( const normalMatrix &  E1,
const normalMatrix &  E2 
)
protected

Referenced by DIISManagerRestricted::AddIterationToList(), and DIISManagerUnrestricted::AddIterationToList().

int DIISManager::GetNoOfIters ( )

References IterCount.

Referenced by SCF_general::do_SCF_iterations().

int DIISManager::Initialize ( int  noOfIters)

References B, do_output(), E_list, F_list, LOG_AREA_SCF, LOG_CAT_ERROR, and MaxNoOfIters.

Referenced by SCF_general::do_SCF_iterations().

int DIISManager::RemoveOldestIteration ( )
protected

References B, and IterCount.

Referenced by DIISManagerRestricted::AddIterationToList(), and DIISManagerUnrestricted::AddIterationToList().

Member Data Documentation

ergo_real* DIISManager::B
protected

Referenced by DIISManagerRestricted::AddIterationToList(), DIISManagerUnrestricted::AddIterationToList(), DIISManager(), DIISManagerUnrestricted::GetCombinedFockMatrices(), DIISManagerRestricted::GetCombinedFockMatrix(), Initialize(), RemoveOldestIteration(), and ~DIISManager().

normalMatrix** DIISManager::E_list[2]
protected

Referenced by DIISManagerRestricted::AddIterationToList(), DIISManagerUnrestricted::AddIterationToList(), DIISManagerRestricted::ClearList(), DIISManagerUnrestricted::ClearList(), DIISManager(), Initialize(), and ~DIISManager().

symmMatrix** DIISManager::F_list[2]
protected

Referenced by DIISManagerRestricted::AddIterationToList(), DIISManagerUnrestricted::AddIterationToList(), DIISManagerRestricted::ClearList(), DIISManagerUnrestricted::ClearList(), DIISManager(), DIISManagerUnrestricted::GetCombinedFockMatrices(), DIISManagerRestricted::GetCombinedFockMatrix(), Initialize(), and ~DIISManager().

int DIISManager::IterCount
protected

Referenced by DIISManagerRestricted::AddIterationToList(), DIISManagerUnrestricted::AddIterationToList(), DIISManagerRestricted::ClearList(), DIISManagerUnrestricted::ClearList(), DIISManager(), DIISManagerUnrestricted::GetCombinedFockMatrices(), DIISManagerRestricted::GetCombinedFockMatrix(), GetNoOfIters(), and RemoveOldestIteration().

int DIISManager::MatrixDimension
protected
int DIISManager::MaxNoOfIters
protected

Referenced by DIISManagerRestricted::AddIterationToList(), DIISManagerUnrestricted::AddIterationToList(), DIISManager(), and Initialize().

The documentation for this class was generated from the following files: