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

[Thomas Brumme]

Dear all,

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 and when trying to remember how to do this I found out that in all the qes-related files the "gate" logical is save as "use_gate" ... Meanwhile I understood that this is not a problem but is there a specific reason for this? And if I want to introduce a new variable, do I need to touch the xml related stuff at all, 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?

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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