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!
! Copyright (C) 2013 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 write_qplot_data(auxdyn)
!
! This routine writes on output the phonon frequencies in a format that
! can be read by the program plotband. It is used only if the qplot
! option is used in the phonon code. It writes in a file called fildyn.plot
!
USE kinds, ONLY : DP
USE constants, ONLY : ry_to_cmm1
USE ions_base, ONLY : nat
USE disp, ONLY : nqs, omega_disp, x_q, done_iq
USE control_ph, ONLY : qplot
USE el_phon, ONLY : elph_simple, gamma_disp, el_ph_nsigma
USE mp_images, ONLY : nimage
USE output, ONLY : fildyn
USE io_global, ONLY : ionode
IMPLICIT NONE
CHARACTER(LEN=256), INTENT(IN) :: auxdyn
CHARACTER(LEN=256) :: filename
INTEGER, EXTERNAL :: find_free_unit
CHARACTER(LEN=6) :: int_to_char
REAL(DP) :: w1(3*nat)
INTEGER :: iunit
INTEGER :: n, i, isig, iq
IF ( .NOT. qplot ) CALL errore('write_qplot_data', &
'called in the wrong case', 1)
!
! Do not write if there are more than one image
!
IF (nimage > 1) RETURN
!
! This routine writes the files only when all q points have been done.
!
DO iq=1,nqs
IF (.NOT.done_iq(iq)) RETURN
ENDDO
IF (ionode) THEN
iunit = find_free_unit()
filename = TRIM(auxdyn) // '.freq'
OPEN (unit=iunit,file=TRIM(filename),status='unknown',form='formatted')
WRITE(iunit, '(" &plot nbnd=",i4,", nks=",i4," /")') 3*nat, nqs
DO n=1, nqs
WRITE(iunit,'(10x,3f10.6)') x_q(1,n), x_q(2,n), x_q(3,n)
DO i=1, 3*nat
w1(i) = SQRT (ABS (omega_disp (i,n)) ) * ry_to_cmm1
IF ( omega_disp(i,n) < 0.d0) w1(i) = - w1(i)
ENDDO
WRITE(iunit,'(6f10.4)') (w1(i), i=1,3*nat)
END DO
CLOSE(unit=iunit)
IF (elph_simple) THEN
DO isig=1, el_ph_nsigma
filename = TRIM(auxdyn) // '.elph.'// int_to_char(isig)
OPEN (unit=iunit,file=TRIM(filename),status='unknown', &
form='formatted')
WRITE(iunit, '(" &plot nbnd=",i4,", nks=",i4," /")') 3*nat, nqs
DO n=1, nqs
WRITE(iunit,'(10x,3f10.6)') x_q(1,n), x_q(2,n), x_q(3,n)
WRITE(iunit,'(6f10.4)') (gamma_disp(i,isig,n), i=1,3*nat)
END DO
CLOSE(unit=iunit)
END DO
ENDIF
ENDIF
RETURN
END SUBROUTINE write_qplot_data
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