SCINE:
SPARROW:
READUCT:
DEVELOPER INFORMATION:
API REFERENCES:
ElectronicOccupation
Class to hold information about which molecular orbitals are occupied. TODO: Implement fractional occupation ?
Public Functions
isFilledUpFromTheBottom
Returns true if the electrons all occupy the lowest orbitals.
makeUnrestricted
From a restricted occupation, transform to an unrestricted occupation.