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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