Occupations of irreps in NWChem

Today I have added a routine to our local version of NWChem that writes out the occupations of the irreps in case of symmetry, e.g. in the case of a quartet state for FeF3:

                DFT Occupations of the irreducible representations

                        irrep         alfa         beta
                     --------     --------     --------
                     a1'               7.0          7.0
                     a1"               0.0          0.0
                     a2'               1.0          1.0
                     a2"               3.0          3.0
                     e'               13.0         12.0
                     e"                4.0          2.0

Of course, it is odd to have an uneven electrons in the e' irrep, which is why it is mandatory to be able to force these occupations on input. This will be one of the next steps to take.


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