[Q-e-developers] Patch for DFPT+tetra and FermiSurfer interface

[Paolo Giannozzi]

Patch applied, thank you - Paolo

On Wed, Aug 30, 2017 at 3:40 PM, Mitsuaki Kawamura <
mkawamura at issp.u-tokyo.ac.jp> wrote:

> Dear Prof. Giannozzi
>
> Hello,
>
> I attached a patch file for the bug-fix in DFPT+tetrahedron and
> FermiSurfer-interface.
> It also add new feature to electron-phonon + tetrahedron.
> This patch is applicable to QE rev. 13804.
>
> Modified files are as follows:
> * PHonon/PH/elph_tetra_mod.f90
> * PHonon/PH/make.depend
>  The electron-phonon + tetrahedron become available together with q2r.x .
>
> * PHonon/PH/matdyn.f90
>  \omega_ln is also computed.
>
> * PHonon/PH/prepare_q.f90
>  [Bug fix] dfpt_tetra_linit should be initialized here for the multi-q
> computation including Gamma point.
>
> * PP/src/fermisurfer_common.f90
>  [Bug fix] The routine to compute equivalent k-points was incorrect for
> body/face/base-centered lattice with nk1/=nk2/=nk3.
>
> Would you please apply this patch to the trunk?
> I apologize for making your extra work.
>
> Best regards,
> Mitsuaki Kawamura
>
> --
> ------------------------------------------------------
> Dr. Mitsuaki Kawamura
> Software Advancement Team
> Supercomputer Section
> Materials Design and Characterization Laboratory
> The Institute for Solid State Physics, Kashiwa, Japan
> e-mail : mkawamura at issp.u-tokyo.ac.jp
> ------------------------------------------------------
>
>
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>


-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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