checkmt.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: checkmt
! !INTERFACE:
subroutine checkmt
! !USES:
use modmain
use modmpi
use modvars
! !DESCRIPTION:
!   Checks for muffin-tins which are too close together or intersecting. If any
!   such muffin-tins are found then the radii of their associated atomic species
!   are adjusted so that the minimum distance between their surfaces is
!   {\tt rmtdelta}.
!
! !REVISION HISTORY:
!   Created May 2003 (JKD)
!   Modified, October 2011 (JKD)
!EOP
!BOC
implicit none
! local variables
integer is,js
real(8) dmin,t1,t2
real(8) rmtp(nspecies)
if (nspecies < 1) return
! store previous muffin-tin radii
rmtp(1:nspecies)=rmt(1:nspecies)
! restore original muffin-tin radii read from species files if required
if (trmt0) rmt(1:nspecies)=rmt0(1:nspecies)
do
! find the minimum distance between muffin-tin surfaces
  call mtdmin(is,js,dmin)
  if (dmin > rmtdelta-1.d-4) exit
! adjust muffin-tin radii
  t1=rmt(is)+rmt(js)
  t2=(t1+dmin-rmtdelta)/t1
  rmt(is)=rmt(is)*t2
  if (is /= js) rmt(js)=rmt(js)*t2
end do
do is=1,nspecies
  if (rmt(is) < 0.1d0) then
    write(*,*)
    write(*,'("Error(checkmt): muffin-tin radius too small for species ",I4,&
     &" (",A,")")') is,trim(spsymb(is))
    write(*,'(" Radius : ",G18.10)') rmt(is)
    write(*,*)
    stop
  end if
! report changed muffin-tin radii
  t1=abs(rmt(is)-rmtp(is))
  if (t1 > 1.d-4) then
    if (mp_mpi) then
      write(*,'("Info(checkmt): changed muffin-tin radius of species ",I3,&
       &" (",A,") from ",F8.4," to ",F8.4)') is,trim(spsymb(is)),rmtp(is), &
       rmt(is)
    end if
  end if
end do
! write to VARIABLES.OUT
if (wrtvars) call writevars('rmt',nv=nspecies,rva=rmt)
end subroutine
!EOC