Class Scine::Utils::LcaoUtils::HFWaveFunctionOverlap

class HFWaveFunctionOverlap

Class to calculate the overlap between two HartreeFock-like wave functions.

Public Static Functions

static double calculateOrthonormalOverlap(const OccupiedMolecularOrbitals &c1, const OccupiedMolecularOrbitals &c2)

Calculate the overlap in an orthonormal basis.

static double calculateNonOrthonormalOverlap(const OccupiedMolecularOrbitals &c1, const OccupiedMolecularOrbitals &c2, const Eigen::MatrixXd &s)

Calculate the overlap in a non-orthonormal basis.