Scine::Sparrow  5.0.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Pages
Scine::Sparrow::CISPseudoDensityBuilder< restrictedness > Member List

This is the complete list of members for Scine::Sparrow::CISPseudoDensityBuilder< restrictedness >, including all inherited members.

CISPseudoDensityBuilder(const Utils::MolecularOrbitals &molecularOrbitals, const Utils::LcaoUtils::ElectronicOccupation &occupation)Scine::Sparrow::CISPseudoDensityBuilder< restrictedness >
CISPseudoDensityBuilder(const Utils::MolecularOrbitals &molecularOrbitals, const Utils::LcaoUtils::ElectronicOccupation &occupation) (defined in Scine::Sparrow::CISPseudoDensityBuilder< restrictedness >)Scine::Sparrow::CISPseudoDensityBuilder< restrictedness >
CISPseudoDensityBuilder(const Utils::MolecularOrbitals &molecularOrbitals, const Utils::LcaoUtils::ElectronicOccupation &occupation) (defined in Scine::Sparrow::CISPseudoDensityBuilder< restrictedness >)Scine::Sparrow::CISPseudoDensityBuilder< restrictedness >
constructOrbitals(Eigen::MatrixXd &occupiedOrbitals, Eigen::MatrixXd &virtualOrbitals, const Eigen::MatrixXd &allMOs, const std::vector< int > &filledOrbitals)Scine::Sparrow::CISPseudoDensityBuilder< restrictedness >
getOccupiedOrbitals() const Scine::Sparrow::CISPseudoDensityBuilder< restrictedness >
getPseudoDensityMatrix(const Utils::SpinAdaptedContainer< restrictedness, Eigen::VectorXd > &guessVector) const Scine::Sparrow::CISPseudoDensityBuilder< restrictedness >
getPseudoDensityMatrix(const Utils::SpinAdaptedContainer< Utils::Reference::Unrestricted, Eigen::VectorXd > &guessVector) const (defined in Scine::Sparrow::CISPseudoDensityBuilder< restrictedness >)Scine::Sparrow::CISPseudoDensityBuilder< restrictedness >
getPseudoDensityMatrix(const Utils::SpinAdaptedContainer< Utils::Reference::Restricted, Eigen::VectorXd > &guessVector) const (defined in Scine::Sparrow::CISPseudoDensityBuilder< restrictedness >)Scine::Sparrow::CISPseudoDensityBuilder< restrictedness >
getVirtualOrbitals() const Scine::Sparrow::CISPseudoDensityBuilder< restrictedness >
mapAndMultiply(const Eigen::VectorXd &Vector, const Eigen::MatrixXd &virtualMOs, const Eigen::MatrixXd &occupiedMOs) const Scine::Sparrow::CISPseudoDensityBuilder< restrictedness >
SAMType typedef (defined in Scine::Sparrow::CISPseudoDensityBuilder< restrictedness >)Scine::Sparrow::CISPseudoDensityBuilder< restrictedness >
~CISPseudoDensityBuilder()=defaultScine::Sparrow::CISPseudoDensityBuilder< restrictedness >