#include <diis_general.h>
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 |
DIISManager::DIISManager | ( | ) | [protected] |
References B, E_list, F_list, IterCount, and MaxNoOfIters.
ergo_real DIISManager::DoScalarProductOfErrorMatrices | ( | const normalMatrix & | E1, | |
const normalMatrix & | E2 | |||
) | [protected] |
References mat::MatrixGeneral< Treal, Tmatrix >::trace_ab().
Referenced by DIISManagerUnrestricted::AddIterationToList(), and DIISManagerRestricted::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] |
ergo_real* DIISManager::B [protected] |
normalMatrix** DIISManager::E_list[2] [protected] |
symmMatrix** DIISManager::F_list[2] [protected] |
Referenced by DIISManagerUnrestricted::AddIterationToList(), DIISManagerRestricted::AddIterationToList(), DIISManagerUnrestricted::ClearList(), DIISManagerRestricted::ClearList(), DIISManager(), DIISManagerUnrestricted::GetCombinedFockMatrices(), DIISManagerRestricted::GetCombinedFockMatrix(), Initialize(), and ~DIISManager().
int DIISManager::IterCount [protected] |
Referenced by DIISManagerUnrestricted::AddIterationToList(), DIISManagerRestricted::AddIterationToList(), DIISManagerUnrestricted::ClearList(), DIISManagerRestricted::ClearList(), DIISManager(), DIISManagerUnrestricted::GetCombinedFockMatrices(), DIISManagerRestricted::GetCombinedFockMatrix(), GetNoOfIters(), and RemoveOldestIteration().
int DIISManager::MatrixDimension [protected] |
int DIISManager::MaxNoOfIters [protected] |