Re: [cclib-devel] nmo proposal

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

OK Adam, let's do it. I suppose it is a bit of a hack to fill empty
MOs with zeros.

> Some quantum chemistry programs (eg. Jaguar) don't always have the
> same number of alpha orbitals as beta orbitals. Therefore, I propose
> that we change nmo from an integer to a list of integers like
> mocoeffs currently is. This would also mean in these cases, mocoeffs
> should have dimension (1 or 2, nbasis, nbasis) as nmo should always
> be less than or equal to nbasis. Comments?

Sounds good, except that mocoeffs is *not* currently a list of
integers. It's a rank 3 array.

So, how many attributes will we need to change?:
(1) nmo
(2) mocoeffs
(3) moenergies
(4) mosyms (maybe, it's fine as it is though)

So we need to...
(1) update the wiki
(2) update the unit tests/regression tests
(3) add any extra tests we need to make sure we're obeying the wiki
(4) change the code (let's just work off the HEAD revision).

And the best part is that I'll even do some of this myself, as I'll
start to have a bit more free time after next Monday (yippee!).

Noel