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