Class Scine::Utils::LcaoUtil::EnergyWeightedDensityMatrixBuilder¶
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class
EnergyWeightedDensityMatrixBuilder
¶ Class to generate energy-weighted density matrices for given occupations
Public Functions
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Eigen::MatrixXd
generateRestrictedForNumberElectrons
(int nElectrons) const¶ Generates a restricted energy-weighted density matrix for the given number of electrons.
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Eigen::MatrixXd
generateUnrestrictedForNumberElectronsAndMultiplicity
(int nElectrons, int spinMultiplicity) const¶ Generates an unrestricted energy-weighted density matrix for the given number of electrons and corresponding spin multiplicity.
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Eigen::MatrixXd
generateUnrestrictedForNumberAlphaAndBetaElectrons
(int nAlpha, int nBeta) const¶ Generates an unrestricted energy-weighted density matrix for the given number of alpha and beta electrons.
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Eigen::MatrixXd
generateRestrictedForSpecifiedOrbitals
(const std::vector<int> &doublyOccupiedOrbitals) const¶ Generates a restricted energy-weighted density matrix from specified molecular orbitals (eigenvectors), which will be doubly filled.
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Eigen::MatrixXd
generateUnrestrictedForSpecifiedOrbitals
(const std::vector<int> &alphaOrbitals, const std::vector<int> &betaOrbitals) const¶ Generates an unrestricted energy-weighted density matrix from specified molecular orbitals (eigenvectors).
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Eigen::MatrixXd