Dear Meg,
equations 42 and 43 in the JPCM paper do answer my question.
I'll assume that is what is implemented in the code...
Thanks for pointing that out to me (lazy of me!!).
Ricardo
On Fri, 22 Aug 2008 22:29:17 -0400, Noah, Meg A wrote
> Dear Ricardo,
>
> I think the answer to your question might be in equation 43 of Solel,
> Araracho, Garcia, Janquera, Oregjon, and Sanchez-Portal paper "The
> SIESTA method for ab initio order-N materials simulation" J. Phys
> Condens. Matter, 14, 2002.
>
> Psi(k,r) = Sum over mu{ exp[i k R_mu] phi_mu(r) c_mu_i(k)}
>
> where
> Psi(k,r) are the Hamiltonian eigenstates
> phi_mu(r) are the orbital basis
> c_mu_i(k) are the Bloch state expansion coefficients.
> R_mu are somehow a very precise distance on a fine radial grid
> determined by splines (?)
>
> Disclaimer: I'm not sure if this is your question, and sometimes the
> documentation and the implementation are different... (never happens
> to me personally! LOL!) so it would probably be best to look at the
> source code.
>
> -M
--
Departamento de Fisica - UFMG
