Class Scine::Utils::MultipleScfSolutions::RandomOrbitalMixer

class RandomOrbitalMixer

Class to randomly mix randomly chosen molecular orbitals. In the restricted case, the alphaHomo_ and betaHomo_ are both holding the value for restrictedHomo_.

Public Functions

RandomOrbitalMixer(MolecularOrbitals &orbitals, int nRestrictedElectrons)

Constructor for the restricted case.

RandomOrbitalMixer(MolecularOrbitals &orbitals, int nAlphaElectrons, int nBetaElectrons)

Constructor for the unrestricted case.

void considerOnlyOrbitalsCloseToFrontierOrbitals(int numberToConsider)

numberToConsider Will be the same both for occupied and virtual orbitals.