#include <QCSCFAlgo.hpp>
Inheritance diagram for QCSCFAlgo:
class : QCSCFAlgo
Definition at line 37 of file QCSCFAlgo.hpp.
Public Member Functions | |
QCSCFAlgo (void) | |
void | setTempMemoryCost (const int dim) |
template<class TPManager> | |
void | solve (TPManager &manager) |
This method select the SCF algorithme class in function of its name. | |
virtual | ~QCSCFAlgo (void) |
Private Member Functions | |
template<class TPManager> | |
void | fixPoint (TPManager &manager) |
The SCF and Level Shifting algorithm. | |
template<class TPManager> | |
void | optimalDamping (TPManager &manager) |
The Optimal Damping algorithm. |
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Constructor Definition at line 42 of file QCSCFAlgo.cpp. |
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Destructor Definition at line 48 of file QCSCFAlgo.cpp. |
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The SCF and Level Shifting algorithm. Private methods: Definition at line 79 of file QCSCFAlgo.cpp. References QCFockGtr< TPMatrix >::completeElems(), QCDensityGtr< TPMatrix >::computeElems(), QCSCFBaseAlgo::convReached, QCSymMatrix::copy(), QCFockGtr< TPMatrix >::diagonalize(), QCMatElemGtr< TPMatrix >::getMatrix(), QCCommon::getPidStr(), QCChrono::getvalsec(), QCFockGtr< TPMatrix >::levelShifting(), QCSCFBaseAlgo::levelShiftingParam, QCSCFBaseAlgo::mainAlgo, QCSCFBaseAlgo::nbIter, QCSCFBaseAlgo::nbMaxIter, QCCommon::outdir, OUTPUT_SUFFIX(), PATH_SEPARATOR(), QCChrono::pause(), QC_LEVEL_SHIFTING, QC_TRACE, QC_TWO, QCAbs, QCRestrict, QCChrono::start(), and QCSCFBaseAlgo::threshold. Referenced by solve(). Here is the call graph for this function: ![]() |
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The Optimal Damping algorithm.
Definition at line 293 of file QCSCFAlgo.cpp. References QCMatrix::axpy(), QCFockGtr< TPMatrix >::completeElems(), QCDensityGtr< TPMatrix >::computeElems(), QCSCFBaseAlgo::convReached, QCSymMatrix::copy(), QCMatElemGtr< TPMatrix >::copyMatrix(), QCFockGtr< TPMatrix >::copyMatrix(), QCMatElemGtr< TPMatrix >::deltaElemMax(), QCFockGtr< TPMatrix >::diagonalize(), QCMatElemGtr< TPMatrix >::getMatrix(), QCCommon::getPidStr(), QCChrono::getvalsec(), QCMatrix::giveBackTmpMem(), QCSCFBaseAlgo::nbIter, QCSCFBaseAlgo::nbMaxIter, QCCommon::outdir, OUTPUT_SUFFIX(), PATH_SEPARATOR(), QCChrono::pause(), QC_HALF, QC_ONE, QC_TWO, QC_ZERO, QCAbs, QCRestrict, QCMatrix::scale(), QCMatElemGtr< TPMatrix >::sizeMatrix(), QCChrono::start(), QCSymMatrix::takeTmpMem(), and QCSCFBaseAlgo::threshold. Referenced by solve(). Here is the call graph for this function: ![]() |
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Definition at line 53 of file QCSCFAlgo.cpp. |
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This method select the SCF algorithme class in function of its name.
Definition at line 59 of file QCSCFAlgo.cpp. References fixPoint(), QCSCFBaseAlgo::mainAlgo, optimalDamping(), QC_LEVEL_SHIFTING, QC_OPTIMAL_DAMPING, and QC_SCF. Here is the call graph for this function: ![]() |