QCSCFAlgo Class Reference

#include <QCSCFAlgo.hpp>

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Detailed Description

SCF Algorithms for the classical Roothaan-Hall equations. QCSCFAlgo contains SCF algorithms to solve the Roothaan-Haal equations. The algorithms are

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.


Constructor & Destructor Documentation

QCSCFAlgo::QCSCFAlgo void   ) 
 

Constructor

Definition at line 42 of file QCSCFAlgo.cpp.

QCSCFAlgo::~QCSCFAlgo void   )  [virtual]
 

Destructor

Definition at line 48 of file QCSCFAlgo.cpp.


Member Function Documentation

template<class TPManager>
void QCSCFAlgo::fixPoint TPManager &  manager  )  [private]
 

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().

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template<class TPManager>
void QCSCFAlgo::optimalDamping TPManager &  manager  )  [private]
 

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().

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void QCSCFAlgo::setTempMemoryCost const int  dim  ) 
 

Definition at line 53 of file QCSCFAlgo.cpp.

template<class TPManager>
void QCSCFAlgo::solve TPManager &  manager  ) 
 

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.

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The documentation for this class was generated from the following files:
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