#include <QCMatElemGtr.hpp>
Inheritance diagram for QCMatElemGtr< TPMatrix >:
Class of generators. A generator holds the knowledge of the way to calculate the matrix elements. It's a matrix overlayer. The matrix stores elements which the generator can calculate
Definition at line 38 of file QCMatElemGtr.hpp.
Public Member Functions | |
bool | allocateMatrix (const int &dimMatrix) |
template<class TPMatrix2> | |
void | copyMatrix (QCMatElemGtr< TPMatrix2 > &otherGtr) |
QCFloat | deltaElemMax (TPMatrix &otherMatrix) const |
QCFloat | deltaElemMax (QCMatElemGtr< TPMatrix > &otherGtr) const |
TPMatrix & | getMatrix (void) |
bool | giveBackTmpMem (QCMemory &__restrict__ memoryInst) |
void | init (void) |
QCMatElemGtr (const int &dim) | |
QCMatElemGtr (void) | |
void | sizeMatrix (const int &dimMatrix) |
QCFloat | trace (void) const |
template<class TPMatrix2> | |
QCFloat | traceProduct (QCMatElemGtr< TPMatrix2 > &otherGtr) const |
template<class TPManager> | |
void | writeTransEigenvectMatrix (TPManager &managerInst, const string &resultFileName) const |
virtual | ~QCMatElemGtr (void) |
Protected Attributes | |
TPMatrix | matrix |
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Basic constructor Definition at line 30 of file QCMatElemGtr.cpp. |
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Constructor that enables the memory allocation of the nested matrix. Definition at line 40 of file QCMatElemGtr.cpp. |
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Empty destructor Definition at line 50 of file QCMatElemGtr.cpp. |
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Memory allocation for the included matrix. Definition at line 85 of file QCMatElemGtr.cpp. References QCMatElemGtr< TPMatrix >::matrix. Referenced by QCModelMatrices::allocateMatrices(). |
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Method to assign the nested matrix. This method is an overlayer of a matrix method. Be careful, this method is overloaded in QCFockGtr and QCDensityGtr. Definition at line 106 of file QCMatElemGtr.hpp. Referenced by QCSCFAlgo::optimalDamping(). |
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Return the maximum difference between 2 elements of the 2 matrices. Definition at line 142 of file QCMatElemGtr.hpp. |
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Return the maximum difference between 2 elements of the 2 matrices. Definition at line 133 of file QCMatElemGtr.hpp. Referenced by QCSCFAlgo::optimalDamping(). |
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Memory allocation for the included matrix. Definition at line 94 of file QCMatElemGtr.hpp. |
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Base method to initialize the nested matrix with zeros. Definition at line 62 of file QCMatElemGtr.cpp. References QCMatElemGtr< TPMatrix >::matrix. Referenced by QCModelMatrices::buildMatrices(). |
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Sizing of the included matrix. Definition at line 73 of file QCMatElemGtr.cpp. References QCMatElemGtr< TPMatrix >::matrix. Referenced by QCModelMatrices::allocateMatrices(), and QCSCFAlgo::optimalDamping(). |
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Return the trace of the matrix. This method is an overlayer of a matrix method. Definition at line 116 of file QCMatElemGtr.hpp. Referenced by QCMDSystem< TPSolver >::getTotalSumTrace(). |
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Return the trace of the matrix product this->matrix * otherGtr. matrix. This method is an overlayer of a matrix method. Definition at line 125 of file QCMatElemGtr.hpp. |
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Writing of the transpose eigenvector matrix in a band format. Each band characterize an atom. Definition at line 97 of file QCMatElemGtr.cpp. |
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