QCGlobalSystem< TPSolver > Class Template Reference

#include <QCGlobalSystem.hpp>

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List of all members.

Detailed Description

template<class TPSolver>
class QCGlobalSystem< TPSolver >

class QCGlobalSystem

Definition at line 37 of file QCGlobalSystem.hpp.

Public Types

typedef TPSolver TSolver

Public Member Functions

QCIterator begin (void)
template<class TPManager>
void buildMatrices (TPManager &manager)
template<class TPSystem>
void buildPartitioner (QCPartitioner< TPSystem > *&, const QCGeneralData &, const QCFiles &, const int *, const int)
bool checkData (const QCGeneralData &data)
template<class TPManager>
void computeEnergyDerivatives (TPManager &manager)
QCIterator end (void)
int getGlobalIdx (int indx) const
int getId (void) const
QCModelMatricesgetMatrices (void)
QCSystemgetRootSystem (void)
const QCSystemgetSystem (void) const
QCSystemgetSystem (void)
template<class TPManager>
void init (TPManager &manager, const string &path)
template<class TPManager>
void prepareIterations (TPManager &manager)
 QCGlobalSystem (int &, char **&)
 QCGlobalSystem (void)
void readDensityFromFile (const QCFiles &files, const string &path)
void readDensityFromFileAscii (const QCFiles &files, const string &path)
void readDensityFromFileBinary (const QCFiles &files, const string &path)
void writeDensityOnFileAscii (const QCFiles &files, const string &path)
void writeDensityOnFileBinary (const QCFiles &files, const string &path)
void writeSystemOnFile (const QCFiles &files, const string &path)

Classes

class  QCIterator


Member Typedef Documentation

template<class TPSolver>
typedef TPSolver QCGlobalSystem< TPSolver >::TSolver
 

Definition at line 46 of file QCGlobalSystem.hpp.


Constructor & Destructor Documentation

template<class TPSolver>
QCGlobalSystem< TPSolver >::QCGlobalSystem void   )  [inline]
 

default Constructor

Definition at line 53 of file QCGlobalSystem.hpp.

Referenced by QCGlobalSystem< TPSolver >::QCGlobalSystem().

template<class TPSolver>
QCGlobalSystem< TPSolver >::QCGlobalSystem int &  ,
char **& 
[inline]
 

Constructor with the arguments of the application. This constructor is needed for mpi (parallel version)

Definition at line 58 of file QCGlobalSystem.hpp.

References QCGlobalSystem< TPSolver >::QCGlobalSystem().

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Member Function Documentation

template<class TPSolver>
QCIterator QCGlobalSystem< TPSolver >::begin void   )  [inline]
 

Definition at line 70 of file QCGlobalSystem.hpp.

Referenced by QCGlobalSystem< TPSolver >::buildMatrices(), and QCGlobalSystem< TPSolver >::computeEnergyDerivatives().

template<class TPSolver>
template<class TPManager>
void QCGlobalSystem< TPSolver >::buildMatrices TPManager &  manager  )  [inline]
 

The buildMatrices method construct the different matrices of the QCModelMatices and initialize teh density matrice from a file if it is given.

Definition at line 345 of file QCGlobalSystem.hpp.

References QCGlobalSystem< TPSolver >::begin(), QCModelMatrices::buildMatrices(), and QC_DENSITY_FROM_FILE.

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template<class TPSolver>
template<class TPSystem>
void QCGlobalSystem< TPSolver >::buildPartitioner QCPartitioner< TPSystem > *&  ,
const QCGeneralData ,
const QCFiles ,
const int *  ,
const   int
[inline]
 

Definition at line 130 of file QCGlobalSystem.hpp.

template<class TPSolver>
bool QCGlobalSystem< TPSolver >::checkData const QCGeneralData data  ) 
 

Check data --empty method (ToDo)

Definition at line 44 of file QCGlobalSystem.cpp.

References QC_TRACE_INIT.

template<class TPSolver>
template<class TPManager>
void QCGlobalSystem< TPSolver >::computeEnergyDerivatives TPManager &  manager  ) 
 

Definition at line 56 of file QCGlobalSystem.cpp.

References QCGlobalSystem< TPSolver >::begin(), QCOverlapGtr< TPMatrix >::computeDerivatives(), COORDX, COORDY, COORDZ, QCAtoms::displayDisps(), QCAtoms::divDisps(), QCModelMatrices::dOverlapSOnDr, QCGeneralData::getDeltaQ(), QCMatElemGtr< TPMatrix >::getMatrix(), QCMatrix::giveBackTmpMem(), QCAtoms::nbAtoms, QCModelMatrices::overlapS, QC_TWO, QC_ZERO, QCRestrict, and QCSymMatrix::takeTmpMem().

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template<class TPSolver>
QCIterator QCGlobalSystem< TPSolver >::end void   )  [inline]
 

Definition at line 77 of file QCGlobalSystem.hpp.

template<class TPSolver>
int QCGlobalSystem< TPSolver >::getGlobalIdx int  indx  )  const [inline]
 

Definition at line 65 of file QCGlobalSystem.hpp.

template<class TPSolver>
int QCGlobalSystem< TPSolver >::getId void   )  const [inline]
 

Accessors

Definition at line 64 of file QCGlobalSystem.hpp.

template<class TPSolver>
QCModelMatrices& QCGlobalSystem< TPSolver >::getMatrices void   )  [inline]
 

Definition at line 109 of file QCGlobalSystem.hpp.

References QCModelMatrices::asBase().

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template<class TPSolver>
QCSystem& QCGlobalSystem< TPSolver >::getRootSystem void   )  [inline]
 

Definition at line 84 of file QCGlobalSystem.hpp.

References QCSystem::asBase().

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template<class TPSolver>
const QCSystem& QCGlobalSystem< TPSolver >::getSystem void   )  const [inline]
 

Definition at line 100 of file QCGlobalSystem.hpp.

References QCSystem::asBase().

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template<class TPSolver>
QCSystem& QCGlobalSystem< TPSolver >::getSystem void   )  [inline]
 

Definition at line 91 of file QCGlobalSystem.hpp.

References QCSystem::asBase().

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template<class TPSolver>
template<class TPManager>
void QCGlobalSystem< TPSolver >::init TPManager &  manager,
const string &  path
[inline]
 

Definition at line 322 of file QCGlobalSystem.hpp.

References QCAtoms::allocateDisps(), QCModelMatrices::allocateMatrices(), QCGeneralData::getComputationType(), QCSystem::getNbAtomicOrbitals(), QCSystem::init(), and QC_ENERGY_DERIV.

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template<class TPSolver>
template<class TPManager>
void QCGlobalSystem< TPSolver >::prepareIterations TPManager &  manager  )  [inline]
 

Reimplemented from QCModelMatrices.

Definition at line 359 of file QCGlobalSystem.hpp.

References QCModelMatrices::prepareIterations().

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template<class TPSolver>
void QCGlobalSystem< TPSolver >::readDensityFromFile const QCFiles files,
const string &  path
 

Read the density matrix in a File. The format of the file is geven by the extension of the file : .bin binary file and .ascii text mode.

Definition at line 175 of file QCGlobalSystem.cpp.

References QCModelMatrices::densityP, QCFiles::getDensityFile(), QC_TRACE_INIT, QCGlobalSystem< TPSolver >::readDensityFromFileBinary(), and readGlobalDensityFromAsciiFile().

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template<class TPSolver>
void QCGlobalSystem< TPSolver >::readDensityFromFileAscii const QCFiles files,
const string &  path
 

Read the density matrix in a ascii File. The matrix was stored by writeDensityOnFileAscii method

Definition at line 198 of file QCGlobalSystem.cpp.

References QCModelMatrices::densityP, QCFiles::getDensityFile(), QCMatElemGtr< TPMatrix >::getMatrix(), QC_TRACE_INIT, and QCRestrict.

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template<class TPSolver>
void QCGlobalSystem< TPSolver >::readDensityFromFileBinary const QCFiles files,
const string &  path
 

Read the density matrix in a binary File. The matrix was stored by writeDensityOnFileBinary method

Definition at line 237 of file QCGlobalSystem.cpp.

References QCModelMatrices::densityP, QCFiles::getDensityFile(), QCMatElemGtr< TPMatrix >::getMatrix(), QC_TRACE_INIT, and QCRestrict.

Referenced by QCGlobalSystem< TPSolver >::readDensityFromFile().

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template<class TPSolver>
void QCGlobalSystem< TPSolver >::writeDensityOnFileAscii const QCFiles files,
const string &  path
 

Save the density matrix in a File. The format is : SEQ : sequential (all the coefficient of the matrix is stored.

Definition at line 131 of file QCGlobalSystem.cpp.

References QCModelMatrices::densityP, QCMatrix::getDim(), QCMatElemGtr< TPMatrix >::getMatrix(), QCFiles::getResultFile(), QC_TRACE_OUT, and QCRestrict.

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template<class TPSolver>
void QCGlobalSystem< TPSolver >::writeDensityOnFileBinary const QCFiles files,
const string &  path
 

Save the density matrix in a binary File. SEQ : sequential dim numberofblock Density Matrix

Definition at line 155 of file QCGlobalSystem.cpp.

References QCModelMatrices::densityP, QCMatrix::getDim(), QCMatElemGtr< TPMatrix >::getMatrix(), QCFiles::getResultFile(), QC_TRACE_OUT, and QCRestrict.

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template<class TPSolver>
void QCGlobalSystem< TPSolver >::writeSystemOnFile const QCFiles files,
const string &  path
 

Save the system of atoms in a File with an ascii format

Definition at line 270 of file QCGlobalSystem.cpp.

References QCFiles::getResultFile(), QC_TRACE_OUT, and QCSystem::writeQCIAtomicSystem().

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The documentation for this class was generated from the following files:
Generated on Sat Jan 28 21:07:33 2006 for QC++ by  doxygen 1.4.4