QCModel Class Reference

#include <QCModel.hpp>

Inheritance diagram for QCModel:

Inheritance graph
[legend]
List of all members.

Detailed Description

class QCModel

Definition at line 33 of file QCModel.hpp.

Public Types

typedef QCSymMatrix TDensityMatrix
typedef QCSymMatrix TDistanceMatrix
typedef QCMatrix TEigenVectMatrix
typedef QCSymMatrix TFockMatrix
typedef QCSymMatrix THamiltonMatrix
typedef QCSymMatrix TOverlapMatrix

Public Member Functions

QCMatrixgetSpdWorkingAB (void)
QCSymMatrixgetSpWorkingAA (void)
QCSymMatrixgetSpWorkingAA2 (void)
QCMatrixgetSpWorkingAB (void)
QCMatrixgetSpWorkingAB2 (void)
QCSymMatrixgetSpWorkingBB (void)
QCSymMatrixgetSpWorkingBB2 (void)

Protected Member Functions

 QCModel (const int &nbAOsp, const int &nbAOspd)
virtual ~QCModel (void)

Protected Attributes

QCMatrix spdWorkingAB
QCSymMatrix spWorkingAA
QCSymMatrix spWorkingAA2
QCMatrix spWorkingAB
QCMatrix spWorkingAB2
QCSymMatrix spWorkingBB
QCSymMatrix spWorkingBB2


Member Typedef Documentation

typedef QCSymMatrix QCModel::TDensityMatrix
 

Definition at line 45 of file QCModel.hpp.

typedef QCSymMatrix QCModel::TDistanceMatrix
 

The types of matrices. Those typedef allows to get the precise types of the matrices in extern classes thanks to TModel in QCManager.

Definition at line 43 of file QCModel.hpp.

typedef QCMatrix QCModel::TEigenVectMatrix
 

Definition at line 46 of file QCModel.hpp.

typedef QCSymMatrix QCModel::TFockMatrix
 

Definition at line 47 of file QCModel.hpp.

typedef QCSymMatrix QCModel::THamiltonMatrix
 

Definition at line 48 of file QCModel.hpp.

typedef QCSymMatrix QCModel::TOverlapMatrix
 

Definition at line 44 of file QCModel.hpp.


Constructor & Destructor Documentation

QCModel::QCModel const int &  nbAOsp,
const int &  nbAOspd
[protected]
 

Definition at line 27 of file QCModel.cpp.

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

Definition at line 42 of file QCModel.cpp.


Member Function Documentation

QCMatrix& QCModel::getSpdWorkingAB void   )  [inline]
 

The accessors to the working sub-matrices. Used in calculation sections.

Definition at line 56 of file QCModel.hpp.

References spdWorkingAB.

QCSymMatrix& QCModel::getSpWorkingAA void   )  [inline]
 

Definition at line 57 of file QCModel.hpp.

References spWorkingAA.

QCSymMatrix& QCModel::getSpWorkingAA2 void   )  [inline]
 

Definition at line 60 of file QCModel.hpp.

References spWorkingAA2.

QCMatrix& QCModel::getSpWorkingAB void   )  [inline]
 

Definition at line 58 of file QCModel.hpp.

References spWorkingAB.

QCMatrix& QCModel::getSpWorkingAB2 void   )  [inline]
 

Definition at line 62 of file QCModel.hpp.

References spWorkingAB2.

QCSymMatrix& QCModel::getSpWorkingBB void   )  [inline]
 

Definition at line 59 of file QCModel.hpp.

References spWorkingBB.

QCSymMatrix& QCModel::getSpWorkingBB2 void   )  [inline]
 

Definition at line 61 of file QCModel.hpp.

References spWorkingBB2.


Member Data Documentation

QCMatrix QCModel::spdWorkingAB [protected]
 

Working sub-matrices that we put here to avoid to reallocate them several times. I don't use pointers because it's not enough memory space to earn something by recovering it.

Definition at line 96 of file QCModel.hpp.

Referenced by QCMndo::deriveElecEnergy(), and getSpdWorkingAB().

QCSymMatrix QCModel::spWorkingAA [protected]
 

Definition at line 97 of file QCModel.hpp.

Referenced by QCMndo::deriveElecEnergy(), and getSpWorkingAA().

QCSymMatrix QCModel::spWorkingAA2 [protected]
 

Definition at line 100 of file QCModel.hpp.

Referenced by getSpWorkingAA2().

QCMatrix QCModel::spWorkingAB [protected]
 

Definition at line 98 of file QCModel.hpp.

Referenced by QCMndo::deriveElecEnergy(), and getSpWorkingAB().

QCMatrix QCModel::spWorkingAB2 [protected]
 

Definition at line 102 of file QCModel.hpp.

Referenced by getSpWorkingAB2().

QCSymMatrix QCModel::spWorkingBB [protected]
 

Definition at line 99 of file QCModel.hpp.

Referenced by QCMndo::deriveElecEnergy(), and getSpWorkingBB().

QCSymMatrix QCModel::spWorkingBB2 [protected]
 

Definition at line 101 of file QCModel.hpp.

Referenced by getSpWorkingBB2().


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