[QE-developers] Incorporating a gate field implementation for the 2D cutoff case, a specific question to the xml schema

[Paolo Giannozzi]

On 02/01/2024 12:20, Thomas Brumme wrote:
> 
> I want to implement/extend the gate setup to the 2D cutoff technique as 
> implemented by Thibault Sohier. The implementation is actually based on 
> his own version which is however on an older QE version. For this 
> implementation, we need to introduce one new variable

do you REALLY need a new variable?
> I found out that in all the qes-related files the "gate" logical is saved 
> as "use_gate"  [...] is there a specific reason for this?

I don't think there is any specific reason, other than making more 
explicit that "gate" is a logical variable

> And if I want to introduce a new variable, do I need to touch the xml related 
> stuff at all

only if you need to save the  new variable to the output data file for 
later usage (it will be needed sooner or later, likely)

> or is it fine to do only what is described here:

> https://gitlab.com/QEF/q-e/-/wikis/Developers/General-information-for-developers#adding-or-modifying-input-variables
> 
> Or do I also need to modify qexsd_init.f90, qexsd_copy.f90, 
> qexsd_input.f90? And what about the "auto-generate code" in the qes_*** 
> files?

it's auto-generated from the xml schema, so first of all one has to 
modify the xml schema. Both the xml schema and the python code 
generating the fortran code from the schema is somewhere on github, 
don't know where exactly.

Of course for a quick-and-dirty test one may simply modify the qes*f90 code

Paolo

> Thanks for the help
> 
> Thomas
> 
> --
> Dr. rer. nat. Thomas Brumme
> Theoretical chemistry
> TU Dresden - KOE / 312
> Bergstr. 66c
> 01069 Dresden
> 
> Tel: +49 (0)351 463 39449
> 
> email: thomas.brumme at tu-dresden.de
> 
> 
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216