[Pw_forum] G vector used to represent wfcs

Paolo Giannozzi p.giannozzi at gmail.com
Fri May 13 17:28:37 CEST 2016

On Thu, May 12, 2016 at 4:14 PM, dario rocca <roccad at gmail.com> wrote:

In order to menage the g vectors for each k-point, you can use the arrays
> ngk (number of G vectors for each k-point) and igk (index of G
> corresponding to a given index of k+G; basically an index that allows you
> to identify the G vectors corresponding to a given k and order them).

just a note: "igk" is going to be replaced by another variable, "igk_k",
that contains indices of k+G for all k-points. Indices "igk" used to be
read from file in each loop over k-vectors, to save memory and computer
time. This may have been a good idea many years ago, but it isn't any

Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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