./77_ddb/get_veloc

ABINIT/get_veloc_tr

ABINIT/get_veloc_tr [ Functions ]

NAME

 get_veloc_tr

FUNCTION

  calculate the (in) and (out) velocity factors for transport

 Copyright (C) 2004-2018 ABINIT group (JPC)
 This file is distributed under the terms of the
 GNU General Public Licence, see ~abinit/COPYING
 or http://www.gnu.org/copyleft/gpl.txt .
 For the initials of contributors, see ~abinit/doc/developers/contributors.txt .

INPUTS

  elph_ds
    elph_ds%nFSband = number of bands included in the FS integration
    elph_ds%k_fine%nkpt = number of kpts included in the FS integration
    elph_ds%nFSband = number of bands included in the FS integration
    elph_ds%minFSband = index of the lowest FS band
    elph_ds%nqpt_full  = number of Q pts
    elph_ds%nqptirred  = number of irreducible Q pts
  to index the GS electronic states :
  kphon_full2irr = mapping of full FS kpts to irreducible ones
   FSfullpqtofull = mapping of k + q to k
   FSirredtoGS = mapping of irreducible kpoints to GS set

OUTPUT

 elph_tr_ds%FSelecveloc_sq = avergae FS electronic velocity

PARENTS

      elphon,get_nv_fs_en,get_nv_fs_temp

CHILDREN

SOURCE

 39 #if defined HAVE_CONFIG_H
 40 #include "config.h"
 41 #endif
 42 
 43 #include "abi_common.h"
 44 
 45 
 46 subroutine get_veloc_tr(elph_ds,elph_tr_ds)
 47 
 48  use defs_basis
 49  use defs_elphon
 50  use m_profiling_abi
 51  use m_errors
 52 
 53 !This section has been created automatically by the script Abilint (TD).
 54 !Do not modify the following lines by hand.
 55 #undef ABI_FUNC
 56 #define ABI_FUNC 'get_veloc_tr'
 57 !End of the abilint section
 58 
 59   implicit none
 60 
 61 
 62 !Arguments ------------------------------------
 63 !scalars
 64 
 65 !arrays
 66   type(elph_type),intent(in) :: elph_ds
 67   type(elph_tr_type),intent(inout) :: elph_tr_ds
 68 
 69 
 70 !Local variables-------------------------------
 71   !scalars
 72   integer :: ikpt_fine
 73   integer :: ib1,fib1,isppol, ii
 74   real(dp) :: eta2
 75   !arrays
 76   real(dp) :: elvelock(3)
 77 
 78 ! *********************************************************************
 79 
 80 !DEBUG
 81 !write(std_out,*)' get_veloc_tr : enter '
 82 !ENDDEBUG
 83 
 84  ABI_CHECK(allocated(elph_tr_ds%FSelecveloc_sq),"FSele not associated")
 85 
 86 
 87 !precalculate the Fermi speed modulus squared
 88  elph_tr_ds%FSelecveloc_sq = zero
 89  do isppol=1,elph_ds%nsppol
 90    do ikpt_fine=1,elph_ds%k_fine%nkpt
 91      do ib1=1,elph_ds%nFSband
 92        fib1=ib1+elph_ds%minFSband-1
 93        elvelock(:)=elph_tr_ds%el_veloc(ikpt_fine,fib1,:,isppol)
 94        do ii=1, 3
 95          eta2=elvelock(ii)*elvelock(ii)
 96          elph_tr_ds%FSelecveloc_sq(ii, isppol)=elph_tr_ds%FSelecveloc_sq(ii, isppol)&
 97 &         +eta2*elph_ds%k_fine%wtk(ib1,ikpt_fine,isppol)
 98        end do
 99      end do
100    end do
101    elph_tr_ds%FSelecveloc_sq(:,isppol) = elph_tr_ds%FSelecveloc_sq(:,isppol)/elph_ds%k_fine%nkpt/elph_ds%n0(isppol)
102 !  for factor 1/elph_ds%n0(isppol) see eq 12 of Allen prb 17 3725: sum of v**2 over all k gives n0 times FSelecveloc_sq
103  end do ! end isppol
104  write (std_out,*) '  get_veloc_tr: FSelecveloc_sq ', elph_tr_ds%FSelecveloc_sq
105 
106  write (std_out,*) 'out of get_veloc_tr'
107 
108 end subroutine get_veloc_tr

TABLE OF CONTENTS

ABINIT/get_veloc_tr [ Functions ]