#include <QCSCFBaseAlgo.hpp>
Inheritance diagram for QCSCFBaseAlgo:
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 |
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Definition at line 25 of file QCSCFBaseAlgo.cpp. |
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Definition at line 33 of file QCSCFBaseAlgo.cpp. |
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Accessors Definition at line 48 of file QCSCFBaseAlgo.hpp. References mainAlgo. |
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Definition at line 49 of file QCSCFBaseAlgo.hpp. References tempMemoryCost. |
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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. Here is the call graph for this function: ![]() |
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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(). |
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The kind of diagonalisation Definition at line 126 of file QCSCFBaseAlgo.hpp. Referenced by init(). |
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Definition at line 132 of file QCSCFBaseAlgo.hpp. Referenced by QCSCFAlgo::fixPoint(), QCDCAlgo::fixPoint(), and init(). |
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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(). |
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The current number of iterations Definition at line 114 of file QCSCFBaseAlgo.hpp. Referenced by QCSCFAlgo::fixPoint(), QCDCAlgo::fixPoint(), QCSCFAlgo::optimalDamping(), and QCDCAlgo::optimalDamping(). |
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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(). |
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The tempory memory cost of SCF algorithm Definition at line 120 of file QCSCFBaseAlgo.hpp. Referenced by getTempMemoryCost(). |
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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(). |