[Pw_forum] QHA Compile: Using gfortran instead of ifort

[W2AGZ]

Alberto, thanks very much for your response.

I've successfully downloaded, compiled and run several examples within the
gibbs2 package.  Congrats and thanks to you and your colleagues for creating
this tool.

However...I have several further questions to pose, which I'll send you in a
separate e-mail (instead of boring the QE community further!).

BTW, I see your e-mail link is still in Spain...I hope you can access it
from NRC Alberta? ;-)

-Paul
Senior Life Fellow, American Physical Society
Fellow, Institute of Physics, United Kingdom
w2agz at w2agz.com
http://www.w2agz.com
 
-----Original Message-----
From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On
Behalf Of Alberto Otero de la Roza
Sent: Thursday, November 27, 2014 9:58 AM
To: PWSCF Forum
Subject: Re: [Pw_forum] QHA Compile: Using gfortran instead of ifort

Hi Paul,

> 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?

There is gibbs2:

http://azufre.quimica.uniovi.es/software.html#gibbs2

It's free software, as far as I know you can build it with any compiler
conforming to the Fortran 90/95 standard, and gives you the Debye
temperature as well as lots of other stuff. If you run, for instance, the
example 01_simple.ing in the tests you'll get the Debye temperature as field
14 in 01_simple.eos.

Best,

A.

---
Dr. Alberto Otero de la Roza
National Institute for Nanotechnology,
National Research Council of Canada,
11421 Saskatchewan Drive, Edmonton,
Alberta T6G 2M9, Canada

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