[QE-users] Is pw2wannier90.f90 not up-to-date with the one in wannier90 source code?

[Samuel Poncé]

Dear Hongyi,

As Giovanni mentioned, if you use the QE develop branch from GitLab, then
the pw2wannier90.f90 from the QE branch is the one you should use.

The pw2wannier90.f90 in the Wannier90 repo is an old one used to patch
older versions of QE.

Best,
Samuel


On Fri, 26 Jun 2020 at 05:01, Hongyi Zhao <hongyi.zhao at gmail.com> wrote:

> Hongyi Zhao <hongyi.zhao at gmail.com> 于2020年6月26日周五 上午7:05写道：
> >
> > Giovanni Pizzi <giovanni.pizzi at epfl.ch> 于2020年6月26日周五 上午12:48写道：
> > >
> > > Dear Hongyi,
> > >
> > > If you use the ‘develop’ branch of QE, the version you find in the git
> of QE is the most recent.
> >
> > I've already on the ‘develop’ branch for both QE and wannier90 but
> > still I noticed the differences I posted here. See following for more
> > information:
> >
> > werner at X10DAi-01:~/Public/hpc/tools/wannier90.git$ git branch
> > * develop
> > werner at X10DAi-01:~/Public/hpc/tools/wannier90.git$ git log | head -5
> > commit 2f4aed6a35ab7e8b38dbe196aa4925ab3e9deb1b
> > Merge: 7e1d806 5d872a9
> > Author: Giovanni Pizzi <giovanni.pizzi at epfl.ch>
> > Date:   Sun May 31 23:52:13 2020 +0200
> >
> > werner at X10DAi-01:~/Public/hpc/q-e/q-e.git$ git branch
> > * develop
> >   master
> > werner at X10DAi-01:~/Public/hpc/q-e/q-e.git$ git log | head -5
> > commit d0b4a1129cad460ed0306b3579d7e9f472b4f162
> > Merge: f209acf62 a72b129b2
> > Author: giannozz <paolo.giannozzi at uniud.it>
> > Date:   Wed Jun 24 15:51:52 2020 +0000
> >
> > werner at X10DAi-01:~/Public/hpc/q-e/q-e.git$ diff
> > PP/src/pw2wannier90.f90
> > ../../tools/wannier90.git/pwscf/v6.5/pw2wannier90.f90 | wc
> >     422    1759   14680
>
> Furthermore, I also compared this file shipped in qe-6.5 with the
> wannier90.git/pwscf/v6.5/pw2wannier90.f90, but still they are
> different:
>
> werner at X10DAi-01:~/Public/hpc/q-e/q-e.git$ git status
> HEAD detached at qe-6.5
> nothing to commit (use -u to show untracked files)
>
> werner at X10DAi-01:~/Public/hpc/q-e/q-e.git$ diff
> PP/src/pw2wannier90.f90
> ../../tools/wannier90.git/pwscf/v6.5/pw2wannier90.f90 | wc
>     197     848    8196
>
>
> >
> >
> >
> > >
> > > Here is the history:
> > > https://gitlab.com/QEF/q-e/-/commits/develop/PP/src/pw2wannier90.f90
> > > The new diff is in these two commits:
> > >
> https://gitlab.com/QEF/q-e/-/commit/6147076521a62437068100e6fa5a36898061a482
> > >
> https://gitlab.com/QEF/q-e/-/commit/ca5334bdb05e4fe85ec1eac182f352cddd365cd8
> > >
> > > If you use the released version 6.5, you might want to use the one
> from Wannier90 instead.
> > >
> > > In the Wannier90 repo we just keep patch versions to be applied to
> already released versions of QE, to ‘backport’ new functionality.
> > > The code in the develop branch of QE should be at the most recent
> version in general (so it’s included in future releases).
> > >
> > > Best,
> > > Giovanni
> > >
> > >
> > >
> > > --
> > > Giovanni Pizzi
> > > Theory and Simulation of Materials and MARVEL, EPFL
> > > http://people.epfl.ch/giovanni.pizzi
> > > http://nccr-marvel.ch/en/people/profile/giovanni-pizzi
> > >
> > > On 23 Jun 2020, at 06:55, Hongyi Zhao <hongyi.zhao at gmail.com> wrote:
> > >
> > > Hi,
> > >
> > > I noticed that the pw2wannier90.f90 in q-e is different from the one
> > > shipped with wannier90 source code:
> > >
> > > werner at X10DAi-01:~/Public/hpc/tools/wannier90.git/pwscf/v6.5$ diff
> > > pw2wannier90.f90 ../../../../q-e/q-e.git/PP/src/pw2wannier90.f90 | wc
> > >    422    1759   14680
> > >
> > > Should I replace it with the one in wannier90 while compiling q-e? Any
> > > hints for this problem?
> > > --
> > > Hongyi Zhao <hongyi.zhao at gmail.com>
> > > _______________________________________________
> > > Quantum ESPRESSO is supported by MaX (
> www.max-centre.eu/quantum-espresso)
> > > users mailing list users at lists.quantum-espresso.org
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> > >
> > >
> > > _______________________________________________
> > > Quantum ESPRESSO is supported by MaX (
> www.max-centre.eu/quantum-espresso)
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> >
> >
> >
> > --
> > Hongyi Zhao <hongyi.zhao at gmail.com>
>
>
>
> --
> Hongyi Zhao <hongyi.zhao at gmail.com>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users at lists.quantum-espresso.org
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-- 

------------------------------------------------------------------------------------------------
    Dr. Samuel Poncé
    Laboratory of theory and simulation of materials
    Ecole polytechnique fédérale de Lausanne
    Switzerland

    Phone:  +41 21 693 50 10
    email: samuel.ponce at epfl.ch
    web: https://people.epfl.ch/samuel.ponce/?lang=en
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