Scine::Sparrow  5.0.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
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Scine::Sparrow::nddo::TwoElectronMatrix Member List

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

addDerivatives(Utils::AutomaticDifferentiation::DerivativeContainerType< O > &derivativeContainer) const (defined in Scine::Sparrow::nddo::TwoElectronMatrix)Scine::Sparrow::nddo::TwoElectronMatrix
addDerivatives(DerivativeContainerType< O > &derivativeContainer) const (defined in Scine::Sparrow::nddo::TwoElectronMatrix)Scine::Sparrow::nddo::TwoElectronMatrix
addDerivativesForBlock(DerivativeContainerType< O > &derivativeContainer, int a, int b, int startA, int startB, int nAOsA, int nAOsB, const multipole::Global2c2eMatrix &m) const (defined in Scine::Sparrow::nddo::TwoElectronMatrix)Scine::Sparrow::nddo::TwoElectronMatrix
calculate(bool spinPolarized) (defined in Scine::Sparrow::nddo::TwoElectronMatrix)Scine::Sparrow::nddo::TwoElectronMatrix
calculateBlocks() (defined in Scine::Sparrow::nddo::TwoElectronMatrix)Scine::Sparrow::nddo::TwoElectronMatrix
calculateDifferentAtomsBlock(int startA, int startB, int nAOsA, int nAOsB, const multipole::Global2c2eMatrix &m, Eigen::MatrixXd &G, Eigen::MatrixXd &GAlpha, Eigen::MatrixXd &GBeta) (defined in Scine::Sparrow::nddo::TwoElectronMatrix)Scine::Sparrow::nddo::TwoElectronMatrix
calculateSameAtomBlock(int startIndex, int nAOs, Utils::ElementType el, Eigen::MatrixXd &G, Eigen::MatrixXd &GAlpha, Eigen::MatrixXd &GBeta) (defined in Scine::Sparrow::nddo::TwoElectronMatrix)Scine::Sparrow::nddo::TwoElectronMatrix
getAlpha() const (defined in Scine::Sparrow::nddo::TwoElectronMatrix)Scine::Sparrow::nddo::TwoElectronMatrixinline
getBeta() const (defined in Scine::Sparrow::nddo::TwoElectronMatrix)Scine::Sparrow::nddo::TwoElectronMatrixinline
getMatrix() const (defined in Scine::Sparrow::nddo::TwoElectronMatrix)Scine::Sparrow::nddo::TwoElectronMatrixinline
getOneCenterIntegrals() const Scine::Sparrow::nddo::TwoElectronMatrix
getTwoCenterIntegrals() const Scine::Sparrow::nddo::TwoElectronMatrix
initialize() (defined in Scine::Sparrow::nddo::TwoElectronMatrix)Scine::Sparrow::nddo::TwoElectronMatrix
operator()() const (defined in Scine::Sparrow::nddo::TwoElectronMatrix)Scine::Sparrow::nddo::TwoElectronMatrixinline
TwoElectronMatrix(const Utils::ElementTypeCollection &elements, const Utils::DensityMatrix &densityMatrix, const OneCenterIntegralContainer &oneCIntegrals, const TwoCenterIntegralContainer &twoCIntegrals, const ElementParameters &elementPar, const Utils::AtomsOrbitalsIndexes &aoIndexes) (defined in Scine::Sparrow::nddo::TwoElectronMatrix)Scine::Sparrow::nddo::TwoElectronMatrix