[QE-users] Updated virtual.x to virtual_v2.x

[Pietro Davide Delugas]

Dear  Jingyang Wang
thanks for your contribution.
To incorporate your code in the repository you can use the  qe 
repository on gitlab. Just submit a merge request with your contribution.
In this  way the contribution will be directly attributed to you.
    Just follow the instructions at this link 
https://gitlab.com/QEF/q-e/blob/master/CONTRIBUTING.md#development

  It should be easy to update your code to new qe version. The only 
relevant changes are the interfaces of  read_upf  and write_upf 
subroutines which have been modified.
Anyway for any problem just write to me or post an issue on the gitlab 
repository, and we will solve any issue

thanks again and best regards
    Pietro


On 03/26/2018 09:29 PM, Jingyang Wang wrote:
> Dear QE developers,
>
> Since I realized some time ago that the problem of virtual.x not being 
> able to read the UPF v2 format has been there for a long time, and 
> nobody seemed to have the time or need to fix it, I decided to do it 
> myself. The updated version is named "virtual_v2.x"; as the name 
> suggests, it properly generates a virtual crystal pseudopotential in 
> UPF v2 format from two UPF v2 pseudopotentials. The nice feature about 
> this code is that, instead of using its own independent read and write 
> routine in /upftools, it uses the standard modules "upf_module" and 
> "write_upf_v2" in /Modules. I have compiled the code with QE v5.2.0 
> and successfully generated the correct pseudopotential file, although 
> there seems to be some kind of problem for later versions of QE (not 
> sure what it is). I'm wondering if there is a way to incorporate this 
> code to the latest QE depository? Thank you very much!
>
> Best regards,
> Jingyang Wang
>
>
> Jingyang Wang
> Ph.D. candidate
> School of Applied and Engineering Physics
> Cornell University
>
>
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> users at lists.quantum-espresso.org
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