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

[Paolo Giannozzi]

Short answer: I don't know.

Paolo

On Thu, Feb 9, 2017 at 9:24 AM, Nicolas Mounet <nicolas.mounet at epfl.ch> wrote:
> 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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-- 
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