Class Scine::Utils::LcaoUtils::MolecularOrbitalsManipulation

class MolecularOrbitalsManipulation

Class for transformations on molecular orbitals.

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).

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, …

struct Mix

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

struct Swap

Struct to specify swaps. Given two orbitals, they will be swapped.