Scine::Sparrow  5.1.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
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Static Public Member Functions | List of all members
Scine::Sparrow::CISSpinContaminator Class Reference
Collaboration diagram for Scine::Sparrow::CISSpinContaminator:
Collaboration graph

Static Public Member Functions

static Eigen::VectorXd 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)
 
static double 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)
 
static double 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)
 
static double 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)
 
static double 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)
 
static double 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)
 
The documentation for this class was generated from the following files: