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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: writeiad
! !INTERFACE:
subroutine writeiad(fnum)
! !USES:
use modmain
! !INPUT/OUTPUT PARAMETERS:
! fnum : file number for writing output (in,integer)
! !DESCRIPTION:
! Outputs the interatomic distances to file.
!
! !REVISION HISTORY:
! Created May 2005 (JKD)
!EOP
!BOC
implicit none
! arguments
integer, intent(in) :: fnum
! local variables
integer is,js,ia,ja
integer i1,i2,i3
real(8) d,dmin,v(3)
do is=1,nspecies
do ia=1,natoms(is)
write(fnum,*)
write(fnum,'("Distance between is = ",I4," (",A,"), ia = ",I4," and")') &
is,trim(spsymb(is)),ia
do js=1,nspecies
do ja=1,natoms(js)
dmin=1.d8
do i1=-1,1
do i2=-1,1
do i3=-1,1
v(:)=dble(i1)*avec(:,1) &
+dble(i2)*avec(:,2) &
+dble(i3)*avec(:,3)+atposc(:,ja,js)
v(:)=v(:)-atposc(:,ia,is)
d=sqrt(v(1)**2+v(2)**2+v(3)**2)
dmin=min(d,dmin)
end do
end do
end do
write(fnum,'(" is = ",I4," (",A,"), ia = ",I4," : ",G18.10)') js, &
trim(spsymb(js)),ja,dmin
end do
end do
end do
end do
end subroutine
!EOC
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