ergo
|
#include <diis_unrestricted.h>
Public Member Functions | |
DIISManagerUnrestricted () | |
~DIISManagerUnrestricted () | |
int | AddIterationToList (symmMatrix &F_alpha, symmMatrix &F_beta, normalMatrix &E_alpha, normalMatrix &E_beta) |
int | ClearList () |
int | GetCombinedFockMatrices (symmMatrix &result_alpha, symmMatrix &result_beta) |
![]() | |
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 |
DIISManagerUnrestricted::DIISManagerUnrestricted | ( | ) |
DIISManagerUnrestricted::~DIISManagerUnrestricted | ( | ) |
References ClearList().
int DIISManagerUnrestricted::AddIterationToList | ( | symmMatrix & | F_alpha, |
symmMatrix & | F_beta, | ||
normalMatrix & | E_alpha, | ||
normalMatrix & | E_beta | ||
) |
References DIISManager::B, do_output(), DIISManager::DoScalarProductOfErrorMatrices(), DIISManager::E_list, DIISManager::F_list, DIISManager::IterCount, LOG_AREA_SCF, LOG_CAT_INFO, DIISManager::MaxNoOfIters, Util::TimeMeter::print(), mat::FileWritable::readFromFile(), DIISManager::RemoveOldestIteration(), and mat::FileWritable::writeToFile().
int DIISManagerUnrestricted::ClearList | ( | ) |
References DIISManager::E_list, DIISManager::F_list, and DIISManager::IterCount.
Referenced by ~DIISManagerUnrestricted().
int DIISManagerUnrestricted::GetCombinedFockMatrices | ( | symmMatrix & | result_alpha, |
symmMatrix & | result_beta | ||
) |