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  • Committer: sara
  • Date: 2019-02-27 17:36:50 UTC
  • Revision ID: sara@xenon.fmc.uam.es-20190227173650-koc0c7j0sswpiyco
Fixed small bugs.

modified:
  Util/Unfolding/README
  Util/Unfolding/Src/plotdiff.m
  Util/Unfolding/Src/plotdos.m
  Util/Unfolding/Src/unfold.F90

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Util/Unfolding/Src/unfold.F90
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program unfold
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! Reads the .fdf, .ion, .out, .psf and .HSX files of a SIESTA calculation and 
 
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! Reads the .fdf, .ion, .HSX, .out and .psf files of a SIESTA calculation and 
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! generates unfolded and refolded bands. See Util/Unfolding/README for details.
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! Ref: "Band unfolding made simple", S.G.Mayo and J.M.Soler, Dic.2018
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!       arXiv:1812.03925          ( https://arxiv.org/abs/1812.03925 )
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        enddo ! ig
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      endif ! (myNode==iqNode)
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    enddo ! iq
 
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#ifdef MPI
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    ntmp = (iq2-iq1+1)*(ne+1)*nspin
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    call re_alloc( tmp1, 1,ntmp, myName//'tmp1', copy=.false., shrink=.true. )
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      read(dumm(ic+1:),*) efermi
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      print*,'unfold: Fermi = ',efermi
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      call system('rm fermi')
 
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      close(8181)
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    endif
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    if (myNode==0) then
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        enddo ! iq
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        call io_close(iu)
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        if (refolding) then
 
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        if (refolding) then 
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          fname = trim(slabel)//'.refoldedBands'
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          if (nspin==2 .and. ispin==1) then
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            fname = trim(fname)//'.spinUp'