Class Scine::Utils::MolecularOrbitals

class MolecularOrbitals

Class for the coefficient (molecular orbital) matrix. Contains all the eigenfunctions (molecular orbitals) produced when solving the (generalized) eigenvalue problem. The contained matrices are therefore quadratic; their dimension is the number of basis functions. TODO: Take SingleParticleEnergies inside this class?

See

OccupiedMolecularOrbitals

Public Functions

void makeUnrestricted()

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

MolecularOrbitals toUnrestricted() const

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

bool isValid() const

Return

true if the MO’s are valid and can be used, for instance, for the density matrix generation.

void invalidate()

Reinitialize the MO’s, for instance if the molecular structure changes.