Re: [cclib-devel] [cclib-users] Extract Mulliken atomic charges and spin densities

[Adam T. <ate...@gm...>]

Copying to cclib-dev instead of cclib-users...

So, Noel, Adam... what do you think? We can't have na attribute for
> every type of population analysis parsed. I see two options:
> 1) use a dictionary, with keys like 'Mulliken', 'Loewdin'
> 2) use a list of tuples consisting of a string and an array of charges
>

I agree that it's bad form to have to deal with all permutations of
attributes like mulliken_charges, loewdin_charges, etc, so it's best to
have just have charges and densities attributes.

I think dictionaries are more elegant than a list of tuples. For example,
getting the Mulliken charges is simply charges["Mulliken"] instead of
having to iterate over the elements in a charges list looking for
"Mulliken" in tuple[0].

Adam