Scine::Sparrow
5.0.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
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Public Member Functions | |
virtual Utils::SpinAdaptedContainer < restrictedness, Eigen::MatrixXd > | getAOFock (const Utils::SpinAdaptedContainer< restrictedness, Eigen::MatrixXd > &pseudoDensity, std::map< int, std::vector< int >> atomPairList) const =0 |