Scine::Sparrow  4.0.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
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Scine::Sparrow::nddo::OneElectronMatrix Member List

This is the complete list of members for Scine::Sparrow::nddo::OneElectronMatrix, including all inherited members.

addDerivatives(Utils::AutomaticDifferentiation::DerivativeContainerType< O > &derivativeContainer, const Utils::MatrixWithDerivatives &S) const Scine::Sparrow::nddo::OneElectronMatrix
addDerivatives(DerivativeContainerType< O > &derivativeContainer, const Utils::MatrixWithDerivatives &S) const (defined in Scine::Sparrow::nddo::OneElectronMatrix)Scine::Sparrow::nddo::OneElectronMatrix
addDerivativesContribution1(DerivativeContainerType< O > &derivativeContainer, int a, int startIndex, int nAOs) const (defined in Scine::Sparrow::nddo::OneElectronMatrix)Scine::Sparrow::nddo::OneElectronMatrix
addDerivativesContribution2(DerivativeContainerType< O > &derivativeContainer, int a, int b, int indexA, int indexB, int nAOsA, int nAOsB, const Utils::MatrixWithDerivatives &S) const (defined in Scine::Sparrow::nddo::OneElectronMatrix)Scine::Sparrow::nddo::OneElectronMatrix
calculate(const Utils::MatrixWithDerivatives &S)Scine::Sparrow::nddo::OneElectronMatrix
calculateDifferentAtomsBlock(int startRow, int startCol, const AtomicParameters &pA, const AtomicParameters &pB, const Utils::MatrixWithDerivatives &S)Scine::Sparrow::nddo::OneElectronMatrix
calculateDifferentAtomsBlocks(const Utils::MatrixWithDerivatives &S)Scine::Sparrow::nddo::OneElectronMatrix
calculateSameAtomBlock(int a, int startIndex, int nAOs)Scine::Sparrow::nddo::OneElectronMatrix
calculateSameAtomBlocks()Scine::Sparrow::nddo::OneElectronMatrix
getMatrix() const (defined in Scine::Sparrow::nddo::OneElectronMatrix)Scine::Sparrow::nddo::OneElectronMatrixinline
initialize()Scine::Sparrow::nddo::OneElectronMatrix
OneElectronMatrix(const Utils::ElementTypeCollection &elements, const Utils::PositionCollection &positions, const Eigen::MatrixXd &densityMatrix, const TwoCenterIntegralContainer &twoCIntegrals, const ElementParameters &elementPar, const Utils::AtomsOrbitalsIndexes &aoIndexes)Scine::Sparrow::nddo::OneElectronMatrix
operator()() const Scine::Sparrow::nddo::OneElectronMatrixinline