[Q-e-developers] [Pw_forum]

[Paolo Giannozzi]

Thank you Samuel. Guess what? some compilers may not like your change,
because they consider erf and erfc as intrinsic. Or at least, there used to
be such problem and this is why QE uses (almost) everywhere (see note
below) functions qe_erf, qe_erfc, defined in flib/erf.f90 (maybe also for
another reason: buggy intrinsic erf). Please try now (i just made such
change).

Anybody willing to try if all compilers now support the same syntax for
intrinsic functions erf/erfc is tronlgu encouraged to do so.

Note: in ESM, there is a different function "esm_erfc". Not sure whether
this can be merged with/into qe_erfc, I'll inquire

Paolo

On Fri, Aug 14, 2015 at 8:16 PM, Samuel Poncé <samuel.pon at gmail.com> wrote:

> Dear QE developers,
>
> I've been trying to compile the current trunk of QE using the pgi 12.10
> compiler.
>
> The compiler was not happy about the following:
> PGF90-S-0038-Symbol, erfc, has not been explicitly declared
> (generate_function.F90)
>   0 inform,   0 warnings,   1 severes, 0 fatal for generate_erfc
> PGF90-S-0038-Symbol, erfc, has not been explicitly declared
> (generate_function.F90)
>   0 inform,   0 warnings,   1 severes, 0 fatal for generate_graderfc
> PGF90-S-0038-Symbol, erf, has not been explicitly declared
> (generate_function.F90)
>   0 inform,   0 warnings,   1 severes, 0 fatal for erfcvolume
>
>
> To made it compile that part, I had to made the following small bugfix to
> the
> Module/generate_function.f90
>
> 550a551
> >       REAL( DP)                 :: erfc
> 666a668
> >       REAL( DP )                :: erfc
> 916a919
> >     REAL( DP )  :: erf
>
> You might be interested to add this small bug fix to the trunk.
>
> Best,
>
> Samuel Ponce
>
>
>
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>
>


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