[Q-e-developers] dv_of_drho optional arguments

[Timrov Iurii]

Dear Lorenzo,

You are totally right! In fact, one of the QE users also noticed such a problem with the routine dv_of_drho when using xlf. 

It is my mistake to introduce such a bug in dv_of_drho. Sorry about that!

In my opinion, the first option which you suggest is better. Personally I do not like the second option, because in several places of PHonon and in TDDFPT the routine dv_of_drho is called without the need to pass the response core charge density "drhoc". So, in the case of the second option, one would need to pass a zero array drhoc=(0.0d0, 0.0d0) to dv_of_drho, which has no sense and moreover it consumes some memory without any need (add_nlcc=.false. in that case, so such a zero array will not be used).

Best regards,
Iurii


--
Dr. Iurii Timrov
Postdoctoral Researcher
Swiss Federal Institute of Technology Lausanne (EPFL)
Laboratory of Theory and Simulation of Materials (THEOS)
CH-1015 Lausanne, Switzerland


________________________________________
From: q-e-developers-bounces at qe-forge.org <q-e-developers-bounces at qe-forge.org> on behalf of Lorenzo Paulatto <lorenzo.paulatto at impmc.upmc.fr>
Sent: Wednesday, May 11, 2016 5:00 PM
To: discussion developers
Subject: [Q-e-developers] dv_of_drho optional arguments

Hello,
I have noticed that the subroutine dv_of_drho in LR_Modules has an optional
argument. However, this subroutine does not have an explicit interface (i.e.
it is not in a module), which can cause problems. It does indeed cause
problems with xlf.

There are two possible solutions:
1. put the subroutine in a module
2. make the argument non optional

As the subroutine is used in several codes (phonon, tddft) I want to ask your
opinion before proceeding

cheers

--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
+33 (0)1 44 275 084 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/
23-24/4é16 Boîte courrier 115,
4 place Jussieu 75252 Paris Cédex 05

_______________________________________________
Q-e-developers mailing list
Q-e-developers at qe-forge.org
http://qe-forge.org/mailman/listinfo/q-e-developers