writelinen.f90

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! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl.
! This file is distributed under the terms of the GNU General Public License.
! See the file COPYING for license details.
 
!BOP
! !ROUTINE: writelinen
! !INTERFACE:
subroutine writelinen
! !USES:
use modmain
! !DESCRIPTION:
!   Writes the linearisation energies for all APW and local-orbital functions to
!   the file {\tt LINENGY.OUT}.
!
! !REVISION HISTORY:
!   Created February 2004 (JKD)
!EOP
!BOC
implicit none
! local variables
integer is,ia,ias,l,io,ilo
open(50,file='LINENGY'//trim(filext),form='FORMATTED')
do is=1,nspecies
  do ia=1,natoms(is)
    ias=idxas(ia,is)
    write(50,*)
    write(50,'("Species : ",I4," (",A,"), atom : ",I4)') is,trim(spsymb(is)),ia
    write(50,'(" APW functions :")')
    do l=0,lmaxapw
      do io=1,apword(l,is)
        write(50,'("  l = ",I2,", energy derivative = ",I2," : ",G18.10)') l, &
         apwdm(io,l,is),apwe(io,l,ias)
      end do
    end do
    write(50,'(" local-orbital functions :")')
    do ilo=1,nlorb(is)
      do io=1,lorbord(ilo,is)
        write(50,'("  l.o. = ",I2,", l = ",I2,", energy derivative = ",I2,&
         &" : ",G18.10)') ilo,lorbl(ilo,is),lorbdm(io,ilo,is),lorbe(io,ilo,ias)
      end do
    end do
  end do
end do
close(50)
end subroutine
!EOC