Parameters for calculating charge

Parameters here are for calculating charges.


keyword: calculation.charge.whatProjected

possible values: ‘Ell’, ‘Orbital’, ‘Atom’, ‘Grid’, ‘None’

default value: ‘None’

description: If ‘Ell’, the number of electrons with the given angular momentum will be calculated. If ‘Orbital’ or ‘Atom’, the number of electrons of the listed orbitals or atoms will be calculated. If ‘Grid’, the charge in the listed grids will be calculated. If ‘None’, the total number of electrons will be calculated.

an example:

calculation.charge.whatProjected = 'Ell'