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Public Member Functions | Protected Member Functions | Protected Attributes
DIISManager Class Reference

#include <diis_general.h>

Inheritance diagram for DIISManager:
DIISManagerRestricted DIISManagerUnrestricted

List of all members.

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 MaxNoOfIters, IterCount, B, F_list, and E_list.

DIISManager::~DIISManager ( ) [protected, virtual]

References F_list, E_list, and B.

Member Function Documentation

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

References mat::MatrixGeneral::trace_ab().

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

Referenced by SCF_general::do_SCF_iterations().

int DIISManager::RemoveOldestIteration ( ) [protected]

References IterCount, and B.

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

Member Data Documentation

ergo_real* DIISManager::B [protected]

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

normalMatrix** DIISManager::E_list[2] [protected]

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

symmMatrix** DIISManager::F_list[2] [protected]

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

int DIISManager::IterCount [protected]

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

int DIISManager::MatrixDimension [protected]
int DIISManager::MaxNoOfIters [protected]

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

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