[Pw_forum] QHA Compile: Using gfortran instead of ifort

[Alberto Otero de la Roza]

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