writechgqu.f90

Go to the documentation of this file.

! Copyright (C) 2026 Wenhan Chen, J. K. Dewhurst and S. Sharma.
! This file is distributed under the terms of the GNU General Public License.
! See the file COPYING for license details.

subroutine writechgqu
use modmain
use modulr
implicit none
! local variables
integer is,ia,ias,iq,ifq
open(50,file='CHARGEQU.OUT',form='FORMATTED')
do ifq=1,nfqrz
  iq=iqrzf(ifq)
  write(50,*)
  write(50,'("Q-point number : ",I6)') iq
  write(50,'("Q-point (lattice coordinates) :")')
  write(50,'(3G18.10)') vql(:,iq)
  write(50,'("Q-point (Cartesian coordinates) :")')
  write(50,'(3G18.10)') vqc(:,iq)
  write(50,'("Charges (complex):")')
  write(50,'(" interstitial",T30,": ",2G18.10)') chgirqu(ifq)
  write(50,'(" muffin-tins")')
  do is=1,nspecies
    write(50,'("  species : ",I0," (",A,")")') is,trim(spsymb(is))
    do ia=1,natoms(is)
      ias=idxas(ia,is)
      write(50,'("   atom ",I0,T30,": ",2G18.10)') ia,chgmtqu(ias,ifq)
    end do
  end do
  write(50,'(" total charge",T30,": ",2G18.10)') chgtotqu(ifq)
end do
close(50)
end subroutine