Struct Scine::Utils::LcaoUtil::MolecularOrbitalsManipulation::DeprecatedMix

struct DeprecatedMix

Struct to specify Mixing. Given two orbitals, they will be mixed 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, … angleInRad_ specifies the angle with which they will be mixed (0 doesn’t do anything, pi/2 swaps them).