! ! Copyright (C) 2003-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! subroutine writedyn ( ) ! USE ions_base, ONLY : nat, tau, ityp, ntyp => nsp, atm, amass USE printout_base, ONLY : title use cgcom use pwcom implicit none integer :: iudyn, nt, na, nb, i, j ! iudyn = 20 open(unit=iudyn,file=fildyn,form='formatted',status='unknown') ! ! write the dynamical matrix on on file ! write(iudyn,'(a)') title write(iudyn,'(a)') title_ph write(iudyn,'(i3,i5,i3,6f11.7)') ntyp,nat,ibrav,celldm do nt = 1,ntyp write(iudyn,*) nt," '",atm(nt),"' ",amass(nt) end do do na=1,nat write(iudyn,'(2i5,3f15.7)') na,ityp(na),(tau(j,na),j=1,3) end do write (iudyn, '(/,5x,"Dynamical Matrix in cartesian axes", & & //,5x,"q = ( ",3f14.9," ) ",/)') 0.0d0,0.0d0,0.0d0 do na = 1, nat do nb = 1, nat write(iudyn, '(2i3)') na, nb write(iudyn,'(3e24.12)') & ( (dyn(3*(na-1)+i,3*(nb-1)+j),0.d0,j=1,3),i=1,3) end do end do ! ! as above, for dielectric tensor and effective charges ! if (epsil) then write (iudyn, '(/,5x,"Dielectric Tensor:",/)') write (iudyn, '(3e24.12)') ( (epsilon0(i,j) , j=1,3), i=1,3) write (iudyn, '(/5x, "Effective Charges E-U: Z_{alpha}{s,beta}",/)') do na = 1,nat write (iudyn, '(5x,"atom # ",i4)') na write (iudyn, '(3e24.12)') ( (zstar (i,j, na),j=1,3),i=1,3) end do end if close (unit=iudyn) return end subroutine writedyn