[QE-users] ACFDT

[Colonna Nicola]

Dear Ian,


 at the moment the ACDFT package is not aligned to the latest version of QE.

 It should however work with QE-6.1, so I would suggest you to:

 1) download QE-6.1 (https://gitlab.com/QEF/q-e/tags/qe-6.1.0)

 2) clone the ACFDT project (at the link you mentioned in the email): git clone git at gitlab.com:QEF/qe-acfdt.git

 3) revert to the commit compatible with QE-6.1: git checkout dba1356ff3922a49b8c0ba607c9056b0fb9433b4  (check it's the right one via git log)

 4) configure, and add the -D__OLDXML to the MANUAL_DFLAGS in make.inc: MANUAL_DFLAGS  =  -D__OLDXML

 5) go to ACFDT/src and make


 Few examples on what the code can do and how to use it are in ACFDT/new_examples.

 Best,

Nicola

-------------------------------------------------------------------------
Nicola S. Colonna
Post-doctoral Research Scientist
THEOS STI IMX EPFL
ME D2 1426
Station 9
CH-1015 Lausanne (Switzerland)





________________________________
Da: users <users-bounces at lists.quantum-espresso.org> per conto di Ian Shuttleworth <shuttleworth.ian at gmail.com>
Inviato: lunedì 31 dicembre 2018 06:15
A: users at lists.quantum-espresso.org
Oggetto: [QE-users] ACFDT

Dear all

Would it be possible to find out how to compile the ACFDT package within QE-6.3?

ACFDT is mentioned in the main Makefile for the distribution, but doesn't seem to appear anywhere. I appreciate there is a separate link for the package:

https://gitlab.com/QEF/qe-acfdt

However, I haven't been able to successfully compile this within 6.3 and comments amongst the documentation indicate that the package is aligned with a QE trunk revision (svn 13588 ~09/07/2017).

With thanks

Ian Shuttleworth
(Nottingham Trent University)
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