[Pw_forum] QHA Compile: Using gfortran instead of ifort

[W2AGZ]

Alex, thanks for your quick and wise response!  

I did a cursory pass through of the source code, matdyn.f90 and lambda.f90,
used in QHA (matdyn) and the general phonon packages within QE, and didn't
find any obvious uses of floating point loop variables.  Frankly, I can't
imagine why such assignments would ever be done!  On the other hand,
occasionally posted on the forum are reports of NaN errors embedded in
phonon calculation output.  I wonder if such result from the "very bad"
programming practices you describe.

Hope to see you at the March Meeting upcoming in San Antonio.

-Paul
-----Original Message-----
From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On
Behalf Of Axel Kohlmeyer
Sent: Thursday, November 27, 2014 6:24 AM
To: PWSCF Forum
Subject: Re: [Pw_forum] QHA Compile: Using gfortran instead of ifort

On Wed, Nov 26, 2014 at 11:27 PM, W2AGZ <w2agz at w2agz.com> wrote:
> To the Community:
>
>
>
> I believe I may have raised this question in the far distant past.
>
>
>
> It appears that under QE-5.1.1, it is still necessary to compile the 
> source code within QHA using ifort.  Are any in the QE community aware 
> of a QHA package compile-able with gfortran, or object code resulting 
> from such?  Is there an equivalent to QHA somewhere within the QE 
> package (or outside!) capable of yielding similar results such as, e.g.,
Debye temperatures?
>
>
>
> As always, thanks for any advice/guidance.

for the most part it seems as if all it needs is somebody with a little bit
to time to sit down and replace the loops using floating point variables
with the equivalent using integral loop variables.

using floating point loop variables is very, *very*, *VERY* bad programming
style (due to limitations of floating point math) and as of the last decade
removed from the fortran standard.

not really rocket science...

axel.

>
>
>
> Paul Michael Grant, PhD
>
> Physicist and Science Writer
>
> Senior Life Fellow, American Physical Society
>
> Fellow, Institute of Physics, United Kingdom
>
> w2agz at w2agz.com
>
> http://www.w2agz.com
>
>
>
>
>
>
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--
Dr. Axel Kohlmeyer  akohlmey at gmail.com  http://goo.gl/1wk0 College of
Science & Technology, Temple University, Philadelphia PA, USA International
Centre for Theoretical Physics, Trieste. Italy.
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