ergo
|
#include <diis_restricted.h>
Public Member Functions | |
DIISManagerRestricted () | |
~DIISManagerRestricted () | |
int | AddIterationToList (symmMatrix &F, normalMatrix &E) |
int | ClearList () |
int | GetCombinedFockMatrix (symmMatrix &result) |
![]() | |
int | Initialize (int noOfIters) |
int | GetNoOfIters () |
Additional Inherited Members | |
![]() | |
DIISManager () | |
virtual | ~DIISManager () |
ergo_real | DoScalarProductOfErrorMatrices (const normalMatrix &E1, const normalMatrix &E2) |
int | RemoveOldestIteration () |
![]() | |
symmMatrix ** | F_list [2] |
normalMatrix ** | E_list [2] |
int | MaxNoOfIters |
int | MatrixDimension |
int | IterCount |
ergo_real * | B |
DIISManagerRestricted::DIISManagerRestricted | ( | ) |
DIISManagerRestricted::~DIISManagerRestricted | ( | ) |
References ClearList().
int DIISManagerRestricted::AddIterationToList | ( | symmMatrix & | F, |
normalMatrix & | E | ||
) |
References DIISManager::B, do_output(), DIISManager::DoScalarProductOfErrorMatrices(), DIISManager::E_list, DIISManager::F_list, DIISManager::IterCount, LOG_AREA_SCF, LOG_CAT_ERROR, LOG_CAT_INFO, DIISManager::MaxNoOfIters, Util::TimeMeter::print(), mat::FileWritable::readFromFile(), DIISManager::RemoveOldestIteration(), and mat::FileWritable::writeToFile().
int DIISManagerRestricted::ClearList | ( | ) |
References DIISManager::E_list, DIISManager::F_list, and DIISManager::IterCount.
Referenced by ~DIISManagerRestricted().
int DIISManagerRestricted::GetCombinedFockMatrix | ( | symmMatrix & | result | ) |