Class Scine::Utils::LcaoUtil::HFWaveFunctionOverlap¶
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class
HFWaveFunctionOverlap
¶ Class to calculate the overlap between two HartreeFock-like wave functions.
Public Static Functions
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static double
calculateOrthonormalOverlap
(const OccupiedMolecularOrbitals &c1, const OccupiedMolecularOrbitals &c2)¶ Calculate the overlap in an orthonormal basis.
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static double
calculateNonOrthonormalOverlap
(const OccupiedMolecularOrbitals &c1, const OccupiedMolecularOrbitals &c2, const Eigen::MatrixXd &s)¶ Calculate the overlap in a non-orthonormal basis.
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static double