Struct Scine::Utils::LcaoUtil::MolecularOrbitalsManipulation::DeprecatedSwap

struct DeprecatedSwap

Struct to specify swaps. Given two orbitals, they will be switched for the generation of the density matrix. Thereby, lowLyingOrbitalNotToFill is going to be -1 (HOMO), -2, -3, -4, … and highLyingOrbitalToFill is going to be +1 (LUMO), +2, +3, +4, …