QCSCFBaseAlgo Class Reference

#include <QCSCFBaseAlgo.hpp>

Inheritance diagram for QCSCFBaseAlgo:

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Detailed Description

a Base class for SCF algorithm to solve the Roothan equations.

class : QCSCFBaseAlgo

SCFAlgoBase is the base class for SCF algorithm to solve the Roothaan-Hall equations. This class contains all global data needed by an iterative method.

Definition at line 38 of file QCSCFBaseAlgo.hpp.

Public Member Functions

QCMainAlgorithm getAlgorithm (void) const
int getTempMemoryCost (void) const
void init (const QCGeneralData &data)

Protected Member Functions

 QCSCFBaseAlgo (void)
virtual ~QCSCFBaseAlgo (void)

Protected Attributes

bool convReached
QCDiagoAlgorithm diagoAlgorithm
QCFloat levelShiftingParam
QCMainAlgorithm mainAlgo
int nbIter
int nbMaxIter
int tempMemoryCost
QCFloat threshold


Constructor & Destructor Documentation

QCSCFBaseAlgo::QCSCFBaseAlgo void   )  [protected]
 

Definition at line 25 of file QCSCFBaseAlgo.cpp.

QCSCFBaseAlgo::~QCSCFBaseAlgo void   )  [protected, virtual]
 

Definition at line 33 of file QCSCFBaseAlgo.cpp.


Member Function Documentation

QCMainAlgorithm QCSCFBaseAlgo::getAlgorithm void   )  const [inline]
 

Accessors

Definition at line 48 of file QCSCFBaseAlgo.hpp.

References mainAlgo.

int QCSCFBaseAlgo::getTempMemoryCost void   )  const [inline]
 

Definition at line 49 of file QCSCFBaseAlgo.hpp.

References tempMemoryCost.

void QCSCFBaseAlgo::init const QCGeneralData data  ) 
 

Definition at line 40 of file QCSCFBaseAlgo.cpp.

References diagoAlgorithm, QCGeneralData::getDiagoAlgorithm(), QCGeneralData::getEnergyNbMaxIter(), QCGeneralData::getEnergyThreshold(), QCGeneralData::getMainAlgorithm(), QCGeneralData::getShiftingLevelParameter(), levelShiftingParam, mainAlgo, nbMaxIter, and threshold.

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Member Data Documentation

bool QCSCFBaseAlgo::convReached [protected]
 

Says if the convergence is reached

Definition at line 108 of file QCSCFBaseAlgo.hpp.

Referenced by QCSCFAlgo::fixPoint(), QCDCAlgo::fixPoint(), QCSCFAlgo::optimalDamping(), and QCDCAlgo::optimalDamping().

QCDiagoAlgorithm QCSCFBaseAlgo::diagoAlgorithm [protected]
 

The kind of diagonalisation

Definition at line 126 of file QCSCFBaseAlgo.hpp.

Referenced by init().

QCFloat QCSCFBaseAlgo::levelShiftingParam [protected]
 

Definition at line 132 of file QCSCFBaseAlgo.hpp.

Referenced by QCSCFAlgo::fixPoint(), QCDCAlgo::fixPoint(), and init().

QCMainAlgorithm QCSCFBaseAlgo::mainAlgo [protected]
 

Name of the SCF method used

Definition at line 90 of file QCSCFBaseAlgo.hpp.

Referenced by QCSCFAlgo::fixPoint(), QCDCAlgo::fixPoint(), getAlgorithm(), init(), QCSCFAlgo::solve(), and QCDCAlgo::solve().

int QCSCFBaseAlgo::nbIter [protected]
 

The current number of iterations

Definition at line 114 of file QCSCFBaseAlgo.hpp.

Referenced by QCSCFAlgo::fixPoint(), QCDCAlgo::fixPoint(), QCSCFAlgo::optimalDamping(), and QCDCAlgo::optimalDamping().

int QCSCFBaseAlgo::nbMaxIter [protected]
 

Number maximum of iterations for the SCF iterative calculation

Definition at line 102 of file QCSCFBaseAlgo.hpp.

Referenced by QCSCFAlgo::fixPoint(), QCDCAlgo::fixPoint(), init(), QCSCFAlgo::optimalDamping(), and QCDCAlgo::optimalDamping().

int QCSCFBaseAlgo::tempMemoryCost [protected]
 

The tempory memory cost of SCF algorithm

Definition at line 120 of file QCSCFBaseAlgo.hpp.

Referenced by getTempMemoryCost().

QCFloat QCSCFBaseAlgo::threshold [protected]
 

Threshold value to stop the iterative calculation

Definition at line 96 of file QCSCFBaseAlgo.hpp.

Referenced by QCSCFAlgo::fixPoint(), QCDCAlgo::fixPoint(), init(), QCSCFAlgo::optimalDamping(), and QCDCAlgo::optimalDamping().


The documentation for this class was generated from the following files:
Generated on Sat Jan 28 21:07:34 2006 for QC++ by  doxygen 1.4.4