mirror of https://gitlab.com/QEF/q-e.git
217 lines
6.4 KiB
Fortran
217 lines
6.4 KiB
Fortran
!
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! Copyright (C) 2009 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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!-----------------------------------------------------------------------
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SUBROUTINE prepare_q(auxdyn, do_band, do_iq, setup_pw, iq)
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!-----------------------------------------------------------------------
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!
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! This routine prepares a few variables that are needed to control
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! the phonon run after the q point has been decided, but before
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! doing the band calculation. In particular if ldisp=true it sets:
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! xq : the q point for the phonon calculation
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! fildyn : the name of the dynamical matrix
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! lgamma : if this is a gamma point calculation
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! epsil and zue : if epsil and zue need to be calculated
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! In all cases it sets:
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! current_iq : the current q point
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! do_iq : if .true. q point has to be calculated
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! setup_pw : if .true. the pw_setup has to be run
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! do_band : if .true. the bands need to be calculated before phonon
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!
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USE control_flags, ONLY : modenum
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USE io_global, ONLY : stdout, ionode
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USE klist, ONLY : lgauss
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USE disp, ONLY : x_q, done_iq, comp_iq, lgamma_iq
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USE grid_irr_iq, ONLY : irr_iq, done_irr_iq, done_bands
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USE control_ph, ONLY : ldisp, epsil, trans, zue, zeu, &
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start_irr, last_irr, current_iq, newgrid, &
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tmp_dir_ph, tmp_dir_phq, lqdir, qplot, &
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always_run, where_rec, rec_code
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USE ph_restart, ONLY : ph_writefile
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USE io_files, ONLY : prefix
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USE ramanm, ONLY : lraman, elop
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USE freq_ph, ONLY : fpol
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USE output, ONLY : fildyn, fildvscf
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USE el_phon, ONLY : elph_mat, wan_index_dyn, auxdvscf
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USE qpoint, ONLY : xq
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USE control_lr, ONLY : lgamma
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! YAMBO >
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USE YAMBO, ONLY : elph_yambo,yambo_elph_file_name,dvscf_yambo
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! YAMBO <
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!
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IMPLICIT NONE
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!
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INTEGER, INTENT(IN) :: iq
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LOGICAL, INTENT(OUT) :: do_band, do_iq, setup_pw
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CHARACTER (LEN=256), INTENT(IN) :: auxdyn
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CHARACTER (LEN=6), EXTERNAL :: int_to_char
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INTEGER :: irr, ierr
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! YAMBO >
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LOGICAL :: l_exist
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! YAMBO <
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!
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do_iq=.TRUE.
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!
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! Case 1) This q point is not calculated because not requested in this run
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!
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IF ( .NOT. comp_iq(iq) ) THEN
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do_iq=.FALSE.
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RETURN
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ENDIF
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!
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! YAMBO >
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! Output file
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write (yambo_elph_file_name,'(a,i6.6)') 'elph_dir/s.dbph_',iq
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!
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inquire(file=trim(yambo_elph_file_name),exist=l_exist)
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!
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IF ( elph_yambo .and. l_exist ) then
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do_iq=.FALSE.
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RETURN
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ENDIF
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! YAMBO <
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!
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WRITE( stdout, '(/,5X,"Calculation of q = ",3F12.7)') x_q(:,iq)
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!
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! Case 2) This q point is not calculated because it has too few
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! representation and the starting representation is larger
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! than the number of available representations
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!
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IF (start_irr>irr_iq(iq)) THEN
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WRITE(6,'(5x,"Exiting... start_irr,",i4,&
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& " > number of representations,",i4 )') &
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start_irr, irr_iq(iq)
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do_iq=.FALSE.
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RETURN
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ENDIF
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!
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current_iq = iq
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!
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tmp_dir_phq=tmp_dir_ph
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!
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! YAMBO>
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!
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IF ( ldisp .OR. dvscf_yambo .OR. elph_yambo ) THEN
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!
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! ... set the q point
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!
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xq(1:3) = x_q(1:3,iq)
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!
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! Check if it is lgamma
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!
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lgamma = lgamma_iq(iq)
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!
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! ... set the name for the output file
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!
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if(elph_mat) then
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fildyn = TRIM( auxdyn ) // TRIM( int_to_char( wan_index_dyn(iq) ) )
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fildvscf = TRIM( auxdvscf ) // TRIM( int_to_char( iq ) ) // '_'
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else if (dvscf_yambo .OR. elph_yambo ) then
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fildyn = TRIM( auxdyn ) // TRIM( int_to_char( iq ) )
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fildvscf = TRIM( auxdvscf ) // TRIM( int_to_char( iq ) ) // '_'
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else
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fildyn = TRIM( auxdyn ) // TRIM( int_to_char( iq ) )
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endif
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!
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! ... each q /= gamma is saved on a different directory
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!
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IF (.NOT.lgamma.AND.lqdir) &
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tmp_dir_phq= TRIM (tmp_dir_ph) // TRIM(prefix) // '.q_' &
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& // TRIM(int_to_char(iq))//'/'
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!
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ENDIF
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!
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! YAMBO<
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!
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IF ( ldisp ) THEN
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!
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IF ( lgamma ) THEN
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!
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IF ( .NOT. lgauss ) THEN
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!
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! ... in the case of an insulator at q=0 one has to calculate
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! ... the dielectric constant and the Born eff. charges
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! ... the other flags depend on input
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!
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epsil = .TRUE.
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zeu = .TRUE.
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zue = .TRUE.
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!
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ELSE
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!
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! For a metal no electric field perturbation is available
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!
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epsil = .FALSE.
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zeu = .FALSE.
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zue = .FALSE.
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elop = .FALSE.
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lraman = .FALSE.
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fpol =.FALSE.
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!
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END IF
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!
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ELSE
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!
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! ... for q /= 0 no calculation of the dielectric tensor,
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! ... Born eff. charges, electro-optic, raman or
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! ... frequency dependent tensor
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!
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epsil = .FALSE.
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zue = .FALSE.
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zeu = .FALSE.
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elop = .FALSE.
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lraman = .FALSE.
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fpol =.FALSE.
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!
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!
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END IF
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!
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ENDIF
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!
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! Save the current status of the run: all the flags, the list of q,
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! and the current q, the fact that we are before the bands
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!
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where_rec='init_rep..'
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rec_code=-50
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CALL ph_writefile('status_ph',iq,0,ierr)
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!
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! ... In the case:
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! of q = 0 and one of nk1, nk2 or nk3 = 0 (newgrid=.false.)
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! we do not make a non selfconsistent run
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! of q = 0 and nk1*nk2*nk3 \=0 (newgrid = .true.)
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! we do make first a nscf run
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! of q \= 0 we do make first a nscf run
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!
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setup_pw = (.NOT.lgamma .OR. modenum /= 0 .OR. newgrid)
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! YAMBO >
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if (qplot.and.elph_yambo) setup_pw=.true.
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! YAMBO <
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!
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! with qplot we redo the bands at gamma if it is not the first point
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! of the list.
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!
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IF ((qplot.AND.iq /= 1).OR.always_run) setup_pw=.true.
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!
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do_band=.FALSE.
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DO irr=start_irr, MIN(ABS(last_irr),irr_iq(iq))
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IF (.NOT. done_irr_iq(irr,iq)) THEN
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do_band=.TRUE.
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EXIT
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ENDIF
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ENDDO
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!
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! If this q has been already calculated we only diagonalize the dynamical
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! matrix
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!
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IF ( done_iq(iq) ) do_band=.FALSE.
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!
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RETURN
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!
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END SUBROUTINE prepare_q
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