[QE-developers] implementation of a new exchange correlation potential

[Paolo Giannozzi]

On Thu, May 30, 2019 at 11:14 PM Jean Michel Sellier <
jeanmichel.sellier at gmail.com> wrote:


> I am not a computer scientist
>

almost nobody here is one

and this task seems to be more than I can chew. Could you, please, let me
> know if there is some tutorial I could follow for such implementation?
> Eventually, could someone help me about that?
>

there is some ongoing work on restructuring exchange/correlation
functionals. Please wait a few more days until it percolates into the
development version (https://gitlab.com/QEF/q-e). If the mentioned
functionals is implemented in libxc, it will be relatively straightforward
to have it working in QE.

Paolo

>
> Thank you very much in advance,
>
> JM Sellier
>
> --
> Jean Michel Sellier, Ph.D., M.Sc.
>
> www.nano-archimedes.com
>
> www.gnu.org/software/archimedes
>
> www.gnu.org/software/nano-archimedes
>
> www.gnu.org/software/gneuralnetwork
>
> http://en.wikipedia.org/wiki/GNU_Archimedes
>
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-- 
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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