Currently, to calculate a cube file for a given MO or SFO we have to give pyfmoMO and SFO objects. This requires the user to have pyfmo, even though that should not be necessary for DensfJob. I suggest we remove the tcutility.job.DensfJob.orbital method and replace it with methods that allow the user to set the spin, symlabel and index of the desired orbitals. The pyfmoMO and SFO objects can then have methods that set up their own calculations.
Currently, to calculate a cube file for a given MO or SFO we have to give
pyfmoMOandSFOobjects. This requires the user to havepyfmo, even though that should not be necessary forDensfJob. I suggest we remove thetcutility.job.DensfJob.orbitalmethod and replace it with methods that allow the user to set the spin, symlabel and index of the desired orbitals. ThepyfmoMOandSFOobjects can then have methods that set up their own calculations.