[Q-e-developers] rVV10 non-local functional in PW

[Paolo Giannozzi]

Hi Nicolas, thank you. I fixed the first issue. The old data file is
going to disappear so the second issue will disappear with it

Paolo

On Thu, Feb 9, 2017 at 1:28 AM, Nicolas Mounet <nicolas.mounet at epfl.ch> wrote:
> Dear all,
>
> I noticed what seem to be two (hopefully minor) issues related to the rVV10
> functional, in PW.
> (This time, I checked first the latest GIT version of the code...)
>
> The first one is in Modules/funct.f90, in the function get_dft_short. There
> is a misplaced "end if" around line 1039, resulting in a shortname that is
> never assigned to 'RVV10' even when inlc is equal to 3 (because it's inside
> another 'if inlc==2' ...).
> This is most probably really minor because apparently the only case when
> this function is called is when the dft is not defined from the input but
> from the pseudo, and I guess it never happens for non-local vdw functionals.
>
> The other issue is in PW/src/pw_restart.f90 : in line 1958, I think one
> should replace "if inlc==1 .OR. inlc==2" by "if inlc>0", because otherwise
> it excludes rvv10 (inlc=3), and the vdw_table_name is then not broadcast.
> I'm not sure how important this latter issue is: to me it seems the function
> initializing the kernel anyway redefines the vdW table name. But I'm not
> sure.
>
> I submit my fixes here (attached).
>
> cheers,
> Nicolas
>
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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