Class Scine::Utils::LcaoUtil::ElectronicOccupation

class ElectronicOccupation

Class to hold information about which molecular orbitals are occupied. TODO: Implement fractional occupation ?

Public Functions

bool isFilledUpFromTheBottom() const

Returns true if the electrons all occupy the lowest orbitals.

void makeUnrestricted()

From a restricted occupation, transform to an unrestricted occupation.