mirror of https://gitlab.com/QEF/q-e.git
56 lines
1.5 KiB
Fortran
56 lines
1.5 KiB
Fortran
!
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! Copyright (C) 2001 PWSCF 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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!
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!-----------------------------------------------------------------------
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subroutine write_d3dyn (xq, phi, nat, iudyn, wrmode)
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!-----------------------------------------------------------------------
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!
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implicit none
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!
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! input variables
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!
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integer :: iudyn, nat
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! unit number
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! number of atom in the unit cell
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complex (8) :: phi (3, 3, 3, nat, nat, nat)
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! derivative of the dynamical matrix
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real (8) :: xq (3)
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! the q vector
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logical :: wrmode (3 * nat)
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! if .true. this mode is to be written
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!
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! local variables
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!
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integer :: na, nb, nc, icar, jcar, kcar, i
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! counters on atoms
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! cartesian coordinate counters
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! generic counter
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write (iudyn, 9000) (xq (icar), icar = 1, 3)
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do i = 1, 3 * nat
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if (wrmode (i) ) then
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write (iudyn, '(/,12x,"modo:",i5,/)') i
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nc = (i - 1) / 3 + 1
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kcar = i - 3 * (nc - 1)
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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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do icar = 1, 3
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write (iudyn, '(3e24.12)') (phi (kcar, icar, jcar, nc, na, nb) &
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, jcar = 1, 3)
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enddo
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enddo
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enddo
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endif
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enddo
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return
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9000 format(/,5x,'Third derivative in cartesian axes', &
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& //,5x,'q = ( ',3f14.9,' ) ',/)
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end subroutine write_d3dyn
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