Re: [cclib-devel] nmo woes

[Adam T. <a-t...@st...>]

Hey Noel,

> So, is nmo [60,60] or [40,39]? The current definition of nmo doesn't
> make this clear, so we'd better decide one way or another and refine
> the definition.

In this case, nmo should be [40,39] since there are 40 alpha and 39  
beta orbitals. This will allow us to iterate over all of the orbital  
coefficients as follows:

for spin in range(2):

	for i in range(len(nmo[spin]):
		
		for j in range(nbasis):

			print "The coefficient of the %i basis function to the %ith  
molecular orbital of spin %i is %6.3f\"%(j, i, spin, mocoeffs[spin,i,j])


(Apologies for weird word-wrapping that may happen.)

Remember that mocoeffs should be size (1 or 2, nbasis, nbasis) and  
initially filled with zeros. Hope this helps,

Adam

	
>
> Regards,
>   Noel
>
> ---------------------------------------------------------------------- 
> ---
> Take Surveys. Earn Cash. Influence the Future of IT
> Join SourceForge.net's Techsay panel and you'll get the chance to  
> share your
> opinions on IT & business topics through brief surveys - and earn cash
> http://www.techsay.com/default.php? 
> page=join.php&p=sourceforge&CID=DEVDEV
> _______________________________________________
> cclib-devel mailing list
> ccl...@li...
> https://lists.sourceforge.net/lists/listinfo/cclib-devel