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

[Hongyi Zhao]

On Tue, Jun 30, 2020 at 7:35 PM Samuel Poncé <samuel.pon at gmail.com> wrote:
>
>
> 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.

Thanks a lot for your further clarification.

>
> 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
>> > > https://lists.quantum-espresso.org/mailman/listinfo/users
>> > >
>> > >
>> > > _______________________________________________
>> > > 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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>> >
>> >
>> >
>> > --
>> > 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
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
>
> --
>
> ------------------------------------------------------------------------------------------------
>     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
> ------------------------------------------------------------------------------------------------
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
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-- 
Hongyi Zhao <hongyi.zhao at gmail.com>