#include <QCGlobalSystem.hpp>
Inheritance diagram for QCGlobalSystem< TPSolver >:
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 |
QCModelMatrices & | getMatrices (void) |
QCSystem & | getRootSystem (void) |
const QCSystem & | getSystem (void) const |
QCSystem & | getSystem (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 |
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Definition at line 46 of file QCGlobalSystem.hpp. |
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default Constructor Definition at line 53 of file QCGlobalSystem.hpp. Referenced by QCGlobalSystem< TPSolver >::QCGlobalSystem(). |
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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(). Here is the call graph for this function: ![]() |
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Definition at line 70 of file QCGlobalSystem.hpp. Referenced by QCGlobalSystem< TPSolver >::buildMatrices(), and QCGlobalSystem< TPSolver >::computeEnergyDerivatives(). |
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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. Here is the call graph for this function: ![]() |
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Definition at line 130 of file QCGlobalSystem.hpp. |
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Check data --empty method (ToDo) Definition at line 44 of file QCGlobalSystem.cpp. References QC_TRACE_INIT. |
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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(). Here is the call graph for this function: ![]() |
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Definition at line 77 of file QCGlobalSystem.hpp. |
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Definition at line 65 of file QCGlobalSystem.hpp. |
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Accessors Definition at line 64 of file QCGlobalSystem.hpp. |
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Definition at line 109 of file QCGlobalSystem.hpp. References QCModelMatrices::asBase(). Here is the call graph for this function: ![]() |
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Definition at line 84 of file QCGlobalSystem.hpp. References QCSystem::asBase(). Here is the call graph for this function: ![]() |
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Definition at line 100 of file QCGlobalSystem.hpp. References QCSystem::asBase(). Here is the call graph for this function: ![]() |
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Definition at line 91 of file QCGlobalSystem.hpp. References QCSystem::asBase(). Here is the call graph for this function: ![]() |
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Definition at line 322 of file QCGlobalSystem.hpp. References QCAtoms::allocateDisps(), QCModelMatrices::allocateMatrices(), QCGeneralData::getComputationType(), QCSystem::getNbAtomicOrbitals(), QCSystem::init(), and QC_ENERGY_DERIV. Here is the call graph for this function: ![]() |
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Reimplemented from QCModelMatrices. Definition at line 359 of file QCGlobalSystem.hpp. References QCModelMatrices::prepareIterations(). Here is the call graph for this function: ![]() |
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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(). Here is the call graph for this function: ![]() |
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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. Here is the call graph for this function: ![]() |
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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(). Here is the call graph for this function: ![]() |
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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. Here is the call graph for this function: ![]() |
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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. Here is the call graph for this function: ![]() |
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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(). Here is the call graph for this function: ![]() |