src/writechg.f90

   1
   2 ! Copyright (C) 2002-2006 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl.
   3 ! This file is distributed under the terms of the GNU Lesser General Public
   4 ! License. See the file COPYING for license details.
   5
   6 subroutine writechg(fnum)
   7 use modmain
   8 implicit none
   9 ! arguments
  10 integer, intent(in) :: fnum
  11 ! local variables
  12 integer is,ia,ias
  13 ! output charges
  14 write(fnum,*)
  15 write(fnum,'("Charges :")')
  16 write(fnum,'(" core",T30,": ",G18.10)') chgcr
  17 write(fnum,'(" core leakage",T30,": ",G18.10)') chgcrlk
  18 write(fnum,'(" valence",T30,": ",G18.10)') chgval
  19 write(fnum,'(" interstitial",T30,": ",G18.10)') chgir
  20 write(fnum,'(" muffin-tins")')
  21 do is=1,nspecies
  22   write(fnum,'("  species : ",I4," (",A,")")') is,trim(spsymb(is))
  23   do ia=1,natoms(is)
  24     ias=idxas(ia,is)
  25     write(fnum,'("   atom ",I4,T30,": ",G18.10)') ia,chgmt(ias)
  26   end do
  27 end do
  28 write(fnum,'(" total in muffin-tins",T30,": ",G18.10)') chgmttot
  29 if (chgexs.ne.0.d0) then
  30   write(fnum,'(" excess",T30,": ",G18.10)') chgexs
  31 end if
  32 write(fnum,'(" total charge",T30,": ",G18.10)') chgcalc
  33 ! output moments
  34 if (spinpol) then
  35   write(fnum,*)
  36   write(fnum,'("Moments :")')
  37   write(fnum,'(" interstitial",T30,": ",3G18.10)') momir(1:ndmag)
  38   write(fnum,'(" muffin-tins")')
  39   do is=1,nspecies
  40     write(fnum,'("  species : ",I4," (",A,")")') is,trim(spsymb(is))
  41     do ia=1,natoms(is)
  42       ias=idxas(ia,is)
  43       write(fnum,'("   atom ",I4,T30,": ",3G18.10)') ia,mommt(1:ndmag,ias)
  44     end do
  45   end do
  46   write(fnum,'(" total in muffin-tins",T30,": ",3G18.10)') mommttot(1:ndmag)
  47   write(fnum,'(" total moment",T30,": ",3G18.10)') momtot(1:ndmag)
  48 end if
  49 call flushifc(fnum)
  50 return
  51 end subroutine
  52