grogupy.physics.get_number_of_electrons

grogupy.physics.get_number_of_electrons(dm: str | DensityMatrix) → int[source]

Determines the number of electrons in the system from the density matrix.

Parameters

dmUnion[str, sisl.DensityMatrix]: The path to the fdf file or the sisl density matrix

Returns

enumint: Number of electrons in the system

Raises

Exception: Number of electrons could not be determined!