Class Scine::Utils::OccupiedMolecularOrbitals

class OccupiedMolecularOrbitals

Class for the occupied part of the coefficient (molecular orbital) matrix. Contains only the occupied eigenfunctions (molecular orbitals). The dimension of the matrices is the number of basis functions (rows) and the number of occupied orbitals (columns) TODO: Take SingleParticleEnergies inside this class?

See

MolecularOrbitals

Public Functions

OccupiedMolecularOrbitals(const MolecularOrbitals &allOrbitals, const LcaoUtil::ElectronicOccupation &occupation)

Construct from all the molecular orbitals and the electronic occupation.

void makeUnrestricted()

If the molecular orbitals are restricted, transforms them into unrestricted ones.

OccupiedMolecularOrbitals toUnrestricted() const

Return a copy of the orbitals, transformed to the unrestricted variant if needed.