ergo
|
#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 MaxNoOfIters, IterCount, B, F_list, and E_list.
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] |
ergo_real* DIISManager::B [protected] |
normalMatrix** DIISManager::E_list[2] [protected] |
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] |