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

[Noel O'B. <bao...@gm...>]

On 5 October 2012 18:53, Adam Tenderholt <ate...@gm...> wrote:
> 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].

+1

> Adam
>
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