[Q-e-developers] New exchange functional for vdW-DF

[Paolo Giannozzi]

Thank you. I just made a first attempt to include your contribution:
see rev. 10838 and 10839 on qe-forge,
http://qe-forge.org/gf/project/q-e/scmsvn/?action=browse&path=%
2F&view=rev&revision=10838
http://qe-forge.org/gf/project/q-e/scmsvn/?action=browse&path=%
2F&view=rev&revision=10839
It would be useful if you could try the svn version, or provide some
simple tests. Thank you

Paolo

On Wed, 2014-04-02 at 17:53 +0900, Ikutaro Hamada wrote:
> Dear developers,
> 
> Please find modified subroutines (Modules/funct.f90 and flib/functionals.f90 of Quantum ESPRESSO v5.0.2) below
> 
> https://dl.dropboxusercontent.com/u/5355382/func-b86r.tar.gz
> 
> in which optB86b-vdW [Phys. Rev. B 83, 195131 (2011)] and rev-vdW-DF2 [Phys. Rev. B 89, 121103 (2014)] are newly added.
> 
> I hope the new exchange is incorporated into the distribute and used by many people.
> 
> Best regards,
> 
> Ikutaro Hamada
> 
> 
> _______________________________________________
> Q-e-developers mailing list
> Q-e-developers at qe-forge.org
> http://qe-forge.org/mailman/listinfo/q-e-developers

-- 
Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222