#include <QCModelMatrices.hpp>
Inheritance diagram for QCModelMatrices:
Definition at line 39 of file QCModelMatrices.hpp.
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La matrice est une 16 par 16, ceci est du au fait que pour A et B, on essaie toutes les combinaisons entre les orbitales de A et de B (ss, spx, spy etc...) pour chaque electon. Definition at line 40 of file QCModelMatrices.cpp. References overlapS. |
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Definition at line 71 of file QCModelMatrices.cpp. References degener, densityPTild, dOverlapSOnDr, dRepInterElecIntgOnDCoord, eigenVal, fockFTild, overlapS, repInterElecIntegrals, squareDensityP, threeIdMDensityP, and weightedDensityP. |
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Allocation des matrices denses du systeme Definition at line 118 of file QCModelMatrices.cpp. References QCMatElemGtr< TPMatrix >::allocateMatrix(), degener, densityP, densityPnm1, densityPTild, dOverlapSOnDr, dRepInterElecIntgOnDCoord, eigenVal, eigenVectCt, fockF, fockFTild, QCGeneralData::getComputationType(), QCGeneralData::getDerivationType(), QCGeneralData::getMainAlgorithm(), hamiltonH, IdempotFromEnv, overlapS, QC_DC_OPTIMAL_DAMPING, QC_ENERGY_DERIV, QC_NUMERICAL_DERIVATION, QC_OPTIMAL_DAMPING, repInterElecIntegrals, QCMatElemGtr< TPMatrix >::sizeMatrix(), squareDensityP, threeIdMDensityP, and weightedDensityP. Referenced by QCGlobalSystem< TPSolver >::init(). Here is the call graph for this function: ![]() |
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Definition at line 102 of file QCModelMatrices.hpp. Referenced by QCSubDomain::getMatrices(), and QCGlobalSystem< TPSolver >::getMatrices(). |
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Definition at line 57 of file QCModelMatrices.hpp. References degener. |
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Definition at line 59 of file QCModelMatrices.hpp. References densityPnm1. |
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Definition at line 60 of file QCModelMatrices.hpp. References densityPTild. |
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Definition at line 62 of file QCModelMatrices.hpp. References dOverlapSOnDr. |
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Definition at line 63 of file QCModelMatrices.hpp. References dRepInterElecIntgOnDCoord. |
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Definition at line 56 of file QCModelMatrices.hpp. References eigenVal. |
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Definition at line 54 of file QCModelMatrices.hpp. References eigenVectCt. Referenced by QCSubDomain::computeBFactor(), and QCTrace::writeEigenValuesAndEigenVectors(). |
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Definition at line 53 of file QCModelMatrices.hpp. References fockF. Referenced by QCMDSystem< TPSolver >::completeFockMatricesAndElecEnergy(), QCTrace::writeEigenValue(), QCTrace::writeEigenValuesAndEigenVectors(), and QCTrace::writeFockMatrix(). |
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Definition at line 61 of file QCModelMatrices.hpp. References fockFTild. |
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Definition at line 50 of file QCModelMatrices.hpp. References hamiltonH. Referenced by QCMDSystem< TPSolver >::completeHamiltonMatrices(), and QCTrace::writeHamiltonMatrix(). |
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Accessors Definition at line 49 of file QCModelMatrices.hpp. References overlapS. |
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Definition at line 58 of file QCModelMatrices.hpp. References repInterElecIntegrals. Referenced by QCMDSystem< TPSolver >::completeFockMatricesAndElecEnergy(). |
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Definition at line 52 of file QCModelMatrices.hpp. References weightedDensityP. Referenced by QCMDSystem< TPSolver >::completeDensityMatrices(), QCMDSystem< TPSolver >::getTotalSumTrace(), QCSubDomain::initWeightedDensity(), and QCTrace::writeReducedDensityMatrix(). |
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Reimplemented in QCGlobalSystem< TPSolver >. Definition at line 262 of file QCModelMatrices.cpp. References QCRepInterElec::allocIntgReader(), QCIntgWriter::closeFile(), QCGeneralData::getIntgAcquisitionMethod(), QCRepInterElec::getIntgReader(), QCRepInterElec::getIntgTmpFile(), QCRepInterElec::getIntgWriter(), QCIntgReader::openFile(), QC_INDIRECT_STORAGE, repInterElecIntegrals, and QCMemory::updateBlockTmpMem(). Referenced by QCGlobalSystem< TPSolver >::prepareIterations(). Here is the call graph for this function: ![]() |
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The degeneracies(number of times repeated) array for eigenvalues; Definition at line 167 of file QCModelMatrices.hpp. Referenced by allocateMatrices(), getDegener(), and ~QCModelMatrices(). |
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The density matrix at the current iteration. Definition at line 128 of file QCModelMatrices.hpp. Referenced by allocateMatrices(), buildMatrices(), getDensityP(), QCSubDomain::initWeightedDensity(), QCSubDomain::modifyMatricesAndEnergy(), QCGlobalSystem< TPSolver >::readDensityFromFile(), QCGlobalSystem< TPSolver >::readDensityFromFileAscii(), QCGlobalSystem< TPSolver >::readDensityFromFileBinary(), QCGlobalSystem< TPSolver >::writeDensityOnFileAscii(), and QCGlobalSystem< TPSolver >::writeDensityOnFileBinary(). |
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The density matrix at the previous iteration. Definition at line 133 of file QCModelMatrices.hpp. Referenced by allocateMatrices(), and getDensityPnm1(). |
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The density matrix tilde that is used in the Optimal Damping algorithm. Definition at line 151 of file QCModelMatrices.hpp. Referenced by allocateMatrices(), getDensityPTild(), QCSubDomain::modifyMatricesAndEnergy(), and ~QCModelMatrices(). |
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The derivative of the overlap matrix with respect to r. Definition at line 206 of file QCModelMatrices.hpp. Referenced by allocateMatrices(), QCGlobalSystem< TPSolver >::computeEnergyDerivatives(), getDOverlapSOnDr(), and ~QCModelMatrices(). |
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The derivative of the previous matrix with respect to dr. It's a pointer since sometimes we can recover the memory space. Always the same trick. Definition at line 201 of file QCModelMatrices.hpp. Referenced by allocateMatrices(), getDRepInterElecIntegrals(), and ~QCModelMatrices(). |
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The eigenvalues of the Fock matrix array. Definition at line 162 of file QCModelMatrices.hpp. Referenced by allocateMatrices(), getEigenVal(), and ~QCModelMatrices(). |
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The transpose eigenvectors matrix resulting from the diagonalization of the Fock matrix. Definition at line 157 of file QCModelMatrices.hpp. Referenced by allocateMatrices(), and getEigenVectCt(). |
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The Fock matrix or the result of the Fock operator on the atomic orbital basis. Definition at line 139 of file QCModelMatrices.hpp. Referenced by allocateMatrices(), buildMatrices(), getFockF(), and QCSubDomain::modifyMatricesAndEnergy(). |
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The Fock matrix tilde that is used in the Optimal Damping algorithm. Definition at line 145 of file QCModelMatrices.hpp. Referenced by allocateMatrices(), getFockFTild(), QCSubDomain::modifyMatricesAndEnergy(), and ~QCModelMatrices(). |
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The Hamilton matrix. Definition at line 123 of file QCModelMatrices.hpp. Referenced by allocateMatrices(), buildMatrices(), getHamiltonH(), and QCSubDomain::modifyMatricesAndEnergy(). |
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The overlap matrix. I take a pointer too for the same reasons. At the time of the iterative calculation, overlapS may be deleted to recover memory space. Definition at line 118 of file QCModelMatrices.hpp. Referenced by allocateMatrices(), buildMatrices(), QCGlobalSystem< TPSolver >::computeEnergyDerivatives(), getOverlapS(), QCModelMatrices(), and ~QCModelMatrices(). |
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The matrix of the inter-electronic repulsion integrals between 2 atoms. It's a result of the call to the fortran subroutine repul. This matrix will be forever dense and asymetric. So that, no template necessary. ARB: I use a pointer to avoid templating with the model Definition at line 194 of file QCModelMatrices.hpp. Referenced by allocateMatrices(), buildMatrices(), getRepInterElecIntegrals(), prepareIterations(), and ~QCModelMatrices(). |
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A square density matrix used in the purification calculation. Definition at line 179 of file QCModelMatrices.hpp. Referenced by allocateMatrices(), and ~QCModelMatrices(). |
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A matrix that holds (3Id - P). It is used in the purification calculation. Definition at line 184 of file QCModelMatrices.hpp. Referenced by allocateMatrices(), and ~QCModelMatrices(). |
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The weighted density matrix. Elements in the overlap zone are multiplied by the partitionning coefficient. Elements in the cut zone are imported from other sub-domains or set to zero. Definition at line 174 of file QCModelMatrices.hpp. Referenced by allocateMatrices(), getWeightedDensityP(), QCSubDomain::initWeightedDensity(), and ~QCModelMatrices(). |