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

[Marzari Nicola]

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> On 9 Feb 2017, at 01:29, 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
> <pw_restart.f90>
> <funct.f90>
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