[Pw_forum] QHA Compile: Using gfortran instead of ifort

[W2AGZ]

Alberto, thanks for the pointer to gibbs2.  I've heard anecdotally about the
package, and I will now indeed have a look.  -Paul

-----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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