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

[Nicolas Mounet]

Dear Paolo,

in your opinion, is the second issue a real one, i.e. affecting the 
results of calculations with rVV10? My intuition is that no, because I 
presume that if the vdW table name is wrong somewhere, the code would 
crash since the kernel table file would not be the right one. But I'd 
better be sure of this - I have in mind the few thousands calculations I 
ran with rVV10, with QE 5.2...

thanks and cheers,
Nicolas

On 02/09/2017 07:55 AM, Paolo Giannozzi wrote:
> 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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>
>
>

-- 
Nicolas Mounet
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