Scine::Sparrow
5.0.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
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This is the complete list of members for Scine::Sparrow::CISSpinContaminator, including all inherited members.
ab_j_iAlpha(const Eigen::MatrixXd &spatialOverlap, const Eigen::VectorXd &alphaCoeffs, const std::vector< int > &virtualAlpha, const std::vector< int > &occupiedBeta, const std::vector< int > &occupiedAlpha) (defined in Scine::Sparrow::CISSpinContaminator) | Scine::Sparrow::CISSpinContaminator | static |
ab_j_iBeta(const Eigen::MatrixXd &spatialOverlap, const Eigen::VectorXd &betaCoeffs, const std::vector< int > &virtualBeta, const std::vector< int > &occupiedAlpha, const std::vector< int > &occupiedBeta) (defined in Scine::Sparrow::CISSpinContaminator) | Scine::Sparrow::CISSpinContaminator | static |
calculateSpinContaminationOpenShell(const Utils::MolecularOrbitals &mos, const Eigen::MatrixXd &eigenVectors, const std::vector< int > &filledAlpha, const std::vector< int > &filledBeta, const Utils::SpinAdaptedContainer< Utils::Reference::Unrestricted, std::vector< int >> &excitationIndices) (defined in Scine::Sparrow::CISSpinContaminator) | Scine::Sparrow::CISSpinContaminator | static |
ij_k_aAlpha(const Eigen::MatrixXd &spatialOverlap, const Eigen::VectorXd &alphaCoeffs, const std::vector< int > &occupiedAlpha, const std::vector< int > &virtualAlpha, const std::vector< int > &occupiedBeta) (defined in Scine::Sparrow::CISSpinContaminator) | Scine::Sparrow::CISSpinContaminator | static |
ij_k_aBeta(const Eigen::MatrixXd &spatialOverlap, const Eigen::VectorXd &betaCoeffs, const std::vector< int > &occupiedBeta, const std::vector< int > &virtualBeta, const std::vector< int > &occupiedAlpha) (defined in Scine::Sparrow::CISSpinContaminator) | Scine::Sparrow::CISSpinContaminator | static |
ijab(const Eigen::MatrixXd &spatialOverlap, const Eigen::VectorXd &alphaCoeffs, const Eigen::VectorXd &betaCoeffs, const std::vector< int > &occupiedAlpha, const std::vector< int > &virtualAlpha, const std::vector< int > &occupiedBeta, const std::vector< int > &virtualBeta) (defined in Scine::Sparrow::CISSpinContaminator) | Scine::Sparrow::CISSpinContaminator | static |