QCDefine.hpp File Reference

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Defines

#define QC_TRACE(a)   std::cout <<"TRACE "<< a <<std::endl;
#define QC_TRACE_ENER(a)   #endif
#define QC_TRACE_INIT(a)   std::cout <<"TRACE::INIT "<< a <<std::endl;
#define QC_TRACE_PART(a)
#define QC_TRACE_SCF(a)   std::cout <<"TRACE::SCF ALGO "<< a <<std::endl;


Define Documentation

#define QC_TRACE  )     std::cout <<"TRACE "<< a <<std::endl;
 

Definition at line 25 of file QCDefine.hpp.

Referenced by QCMDSystem< TPSolver >::allocDomains(), QCMDSystem< TPSolver >::completeFockMatricesAndElecEnergy(), QCSubDomain::fillAtomInStructure(), QCSCFAlgo::fixPoint(), QCDCAlgo::fixPoint(), main(), QCDensityGtr< TPMatrix >::mergeDensity(), QCDCAlgo::optimalDamping(), QCSubDomain::printHeadOfInternalStructure(), QCLinearPartitioner< TPSystem >::sortEigenVects(), QCTrace::writeArray(), QCTrace::writeDensityMatrix(), QCTrace::writeEigenValue(), QCTrace::writeEigenValuesAndEigenVectors(), QCTrace::writeFockMatrix(), QCTrace::writeHamiltonMatrix(), QCTrace::writeReducedDensityMatrix(), and QCSubDomain::writeSubDomainHeader().

#define QC_TRACE_ENER  )     #endif
 

Definition at line 40 of file QCDefine.hpp.

Referenced by QCMDSystem< TPSolver >::addLevels(), QCMDSystem< TPSolver >::adjustFermiEnergy(), QCMDSystem< TPSolver >::adjustFermiEnergyDichotomy(), QCMDSystem< TPSolver >::adjustFermiEnergyMonotone(), QCMDSystem< TPSolver >::adjustFermiEnergyNew(), QCMndo::computeElecEnergy(), and QCMDSystem< TPSolver >::removeLevels().

#define QC_TRACE_INIT  )     std::cout <<"TRACE::INIT "<< a <<std::endl;
 

Definition at line 28 of file QCDefine.hpp.

Referenced by QCSubDomain::allocStructures(), QCMDSystem< TPSolver >::allocStructures(), QCMDSystem< TPSolver >::checkData(), QCGlobalSystem< TPSolver >::checkData(), QCSystem::init(), QCPartitioner< TPSystem >::init(), QCMDSystem< TPSolver >::init(), QCManager< TPModel, TPSystem >::init(), QCPartitioner< TPSystem >::initData(), QCLinearPartitioner< TPSystem >::initData(), QCDensityGtr< TPMatrix >::initDiag(), QCManager< TPModel, TPSystem >::initTools(), QCGlobalSystem< TPSolver >::readDensityFromFile(), QCMDSystem< TPSolver >::readDensityFromFileAscii(), QCGlobalSystem< TPSolver >::readDensityFromFileAscii(), QCGlobalSystem< TPSolver >::readDensityFromFileBinary(), QCMDSystem< TPSolver >::readDistDensityFromFileAscii(), QCPartitioner< TPSystem >::readFromFile(), readGlobalDensityFromAsciiFile(), readGlobalDensityFromAsciiFilePARA(), readGlobalDensityFromAsciiFileSEQ(), readGlobalDensityFromAsciiFileSHARED(), QCReader::readNewPartitionFile(), QCReader::readOldPartitionFile(), QCReader::readPartitionFile(), QCMDSystem< TPSolver >::readSharedDensityFromFileAscii(), QCPartitioner< TPSystem >::setLoad(), QCSubDomain::setSystemNumbers(), QCSubDomain::updateInternalStructure(), and QCPartitioner< TPSystem >::updateInternalStructure().

#define QC_TRACE_PART  ) 
 

Definition at line 34 of file QCDefine.hpp.

Referenced by QCMDSystem< TPSolver >::allocatePartitioner(), QCMDSystem< TPSolver >::buildPartitioner(), QCLinearPartitioner< TPSystem >::computeInnerReference(), QCPartSubDomain::computeNumbers(), QCLinearPartitioner< TPSystem >::equilibrateAOs(), QCLinearPartitioner< TPSystem >::extractDomains(), QCKimikaPartitioner< TPSystem >::extractDomains(), QCKimikaPartitioner< TPSystem >::finalize(), QCKimikaPartitioner< TPSystem >::init(), QCKimikaPartitioner< TPSystem >::initAtomsList(), QCKimikaPartitioner< TPSystem >::initAtomsListTest(), QCKimikaPartitioner< TPSystem >::initFragChain(), QCKimikaPartitioner< TPSystem >::initPartChain(), QCLinearPartitioner< TPSystem >::partitioning(), QCKimikaPartitioner< TPSystem >::partitioning(), QCLinearPartitioner< TPSystem >::projectOnInnerReference(), QCLinearPartitioner< TPSystem >::setAtomsInBuffers(), QCKimikaPartitioner< TPSystem >::setAtomsInBuffers(), QCKimikaPartitioner< TPSystem >::setAtomsInBuffersDixon(), QCKimikaPartitioner< TPSystem >::setAtomsInBuffersStd(), QCLinearPartitioner< TPSystem >::setAtomsInKernel(), QCKimikaPartitioner< TPSystem >::setAtomsInKernel(), QCLinearPartitioner< TPSystem >::setAtomZones(), QCLinearPartitioner< TPSystem >::setLoad(), QCLinearPartitioner< TPSystem >::setNeighbors(), QCLinearPartitioner< TPSystem >::setXMinXMax(), QCLinearPartitioner< TPSystem >::sortEigenVects(), QCLinearPartitioner< TPSystem >::sortFirstAxis(), and QCPartSubDomain::write().

#define QC_TRACE_SCF  )     std::cout <<"TRACE::SCF ALGO "<< a <<std::endl;
 

Definition at line 42 of file QCDefine.hpp.

Referenced by QCMDSystem< TPSolver >::applyOptimalDamping(), QCMDSystem< TPSolver >::calculateLambdaOptDamp(), QCDCAlgo::fixPoint(), and QCDCAlgo::optimalDamping().


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