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