src/writelinen.f90

   1
   2 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl.
   3 ! This file is distributed under the terms of the GNU General Public License.
   4 ! See the file COPYING for license details.
   5
   6 !BOP
   7 ! !ROUTINE: writelinen
   8 ! !INTERFACE:
   9 subroutine writelinen
  10 ! !USES:
  11 use modmain
  12 ! !DESCRIPTION:
  13 !   Writes the linearisation energies for all APW and local-orbital functions to
  14 !   the file {\tt LINENGY.OUT}.
  15 !
  16 ! !REVISION HISTORY:
  17 !   Created February 2004 (JKD)
  18 !EOP
  19 !BOC
  20 implicit none
  21 ! local variables
  22 integer is,ia,ias,l,io,ilo
  23 open(50,file='LINENGY'//trim(filext),action='WRITE',form='FORMATTED')
  24 do is=1,nspecies
  25   do ia=1,natoms(is)
  26     ias=idxas(ia,is)
  27     write(50,*)
  28     write(50,'("Species : ",I4," (",A,"), atom : ",I4)') is,trim(spsymb(is)),ia
  29     write(50,'(" APW functions :")')
  30     do l=0,lmaxapw
  31       do io=1,apword(l,is)
  32         write(50,'("  l =",I2,", order =",I2," : ",G18.10)') l,io,apwe(io,l,ias)
  33       end do
  34     end do
  35     write(50,'(" local-orbital functions :")')
  36     do ilo=1,nlorb(is)
  37       do io=1,lorbord(ilo,is)
  38         write(50,'("  l.o. =",I2,", l =",I2,", order =",I2," : ",G18.10)') &
  39          ilo,lorbl(ilo,is),io,lorbe(io,ilo,ias)
  40       end do
  41     end do
  42   end do
  43 end do
  44 close(50)
  45 return
  46 end subroutine
  47 !EOC