mirror of https://gitlab.com/QEF/q-e.git
319 lines
9.9 KiB
Fortran
319 lines
9.9 KiB
Fortran
!
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! Copyright (C) 2001-2004 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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#include "f_defs.h"
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!
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!----------------------------------------------------------------------------
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SUBROUTINE phq_readin()
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!----------------------------------------------------------------------------
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!
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! This routine reads the control variables for the program phononq.
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! from standard input (unit 5).
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! A second routine readfile reads the variables saved on a file
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! by the self-consistent program.
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!
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!
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USE kinds, ONLY : DP
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USE constants, ONLY : amconv
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USE ions_base, ONLY : nat, ntyp => nsp
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USE io_global, ONLY : ionode_id
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USE mp, ONLY : mp_bcast
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USE check_stop, ONLY : max_seconds
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USE ions_base, ONLY : amass
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USE klist, ONLY : xqq, nks, degauss
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USE wvfct, ONLY : gamma_only
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USE fixed_occ, ONLY : tfixed_occ
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USE lsda_mod, ONLY : lsda
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USE char_ph, ONLY : title_ph
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USE control_ph, ONLY : maxter, alpha_mix, lgamma, epsil, zue, trans, &
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elph, tr2_ph, niter_ph, nmix_ph, maxirr, lnscf, &
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ldisp
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USE qpoint, ONLY : nksq, xq
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USE partial, ONLY : atomo, list, nat_todo, nrapp
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USE output, ONLY : fildyn, filelph, fildvscf, fildrho
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USE disp, ONLY : nq1, nq2, nq3
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USE io_files, ONLY : tmp_dir, prefix
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USE control_flags, ONLY : iverbosity, reduce_io, iswitch, modenum
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USE io_global, ONLY : ionode
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!
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IMPLICIT NONE
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!
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INTEGER :: ios, ipol, iter, na, it
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! integer variable for I/O control
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! counter on polarizations
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! counter on iterations
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! counter on atoms
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! counter on types
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INTEGER :: modenum_aux
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! auxilary variable for saving the modenum
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CHARACTER (LEN=256) :: outdir
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!
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NAMELIST / INPUTPH / tr2_ph, amass, alpha_mix, niter_ph, nmix_ph, &
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maxirr, nat_todo, iverbosity, outdir, epsil, &
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trans, elph, zue, nrapp, max_seconds, reduce_io, &
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prefix, fildyn, filelph, fildvscf, fildrho, &
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lnscf, ldisp, nq1, nq2, nq3, modenum
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! tr2_ph : convergence threshold
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! amass : atomic masses
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! alpha_mix : the mixing parameter
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! niter_ph : maximum number of iterations
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! nmix_ph : number of previous iterations used in mixing
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! maxirr : the number of irreducible representations
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! nat_todo : number of atom to be displaced
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! iverbosity : verbosity control
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! outdir : directory where input, output, temporary files reside
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! epsil : if true calculate dielectric constant
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! trans : if true calculate phonon
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! elph : if true calculate electron-phonon coefficients
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! zue : if true calculate effective charges (alternate way)
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! nrapp : the representations to do
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! max_seconds : maximum cputime for this run
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! reduce_io : reduce I/O to the strict minimum
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! prefix : the prefix of files produced by pwscf
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! fildyn : output file for the dynamical matrix
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! filelph : output file for electron-phonon coefficients
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! fildvscf : output file containing deltavsc
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! fildrho : output file containing deltarho
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!
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! ... local variables
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!
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CHARACTER (LEN=256) :: input_file
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INTEGER :: nargs, iiarg, ierr, ILEN
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INTEGER, EXTERNAL :: iargc
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!
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!
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IF ( .NOT. ionode ) GOTO 400
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!
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! ... Input from file ?
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!
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nargs = iargc()
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!
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DO iiarg = 1, ( nargs - 1 )
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!
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CALL getarg( iiarg, input_file )
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!
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IF ( TRIM( input_file ) == '-input' .OR. &
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TRIM( input_file ) == '-inp' .OR. &
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TRIM( input_file ) == '-in' ) THEN
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!
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CALL getarg( ( iiarg + 1 ) , input_file )
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!
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OPEN ( UNIT = 5, FILE = input_file, FORM = 'FORMATTED', &
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STATUS = 'OLD', IOSTAT = ierr )
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CALL errore( 'iosys', 'input file ' // TRIM( input_file ) // &
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& ' not found' , ierr )
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!
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END IF
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!
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END DO
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!
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! ... Read the first line of the input file
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!
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READ( 5, '(A)', ERR = 100, IOSTAT = ios ) title_ph
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!
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100 CALL errore( 'phq_readin', 'reading title ', ABS( ios ) )
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!
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! ... set default values for variables in namelist
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!
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tr2_ph = 1.D-10
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amass(:) = 0.D0
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alpha_mix(:) = 0.D0
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alpha_mix(1) = 0.7D0
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niter_ph = maxter
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nmix_ph = 4
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maxirr = 0
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nat_todo = 0
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nrapp = 0
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iverbosity = 0
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trans = .TRUE.
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epsil = .FALSE.
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zue = .FALSE.
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elph = .FALSE.
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max_seconds = 10000000.D0
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reduce_io = .FALSE.
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outdir = './'
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prefix = 'pwscf'
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filelph = ' '
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fildyn = 'matdyn'
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fildrho = ' '
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fildvscf = ' '
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lnscf = .FALSE.
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ldisp = .FALSE.
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nq1 = 0
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nq2 = 0
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nq3 = 0
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modenum = -1
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!
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! ... reading the namelist inputph
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!
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#if defined (CRAYY)
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!
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! ... The Cray does not accept "err" and "iostat" together with a namelist
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!
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READ( 5, INPUTPH )
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!
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ios = 0
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!
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#else
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!
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READ( 5, INPUTPH, ERR = 200, IOSTAT = ios )
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!
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#endif
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!
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200 CALL errore( 'phq_readin', 'reading inputph namelist', ABS( ios ) )
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!
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! ... Check all namelist variables
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!
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IF (tr2_ph.LE.0.D0) CALL errore (' phq_readin', ' Wrong tr2_ph ', 1)
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DO iter = 1, maxter
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IF (alpha_mix (iter) .LT.0.D0.OR.alpha_mix (iter) .GT.1.D0) CALL &
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errore ('phq_readin', ' Wrong alpha_mix ', iter)
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ENDDO
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IF (niter_ph.LT.1.OR.niter_ph.GT.maxter) CALL errore ('phq_readin', &
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' Wrong niter_ph ', 1)
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IF (nmix_ph.LT.1.OR.nmix_ph.GT.5) CALL errore ('phq_readin', ' Wrong &
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&nmix_ph ', 1)
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IF (iverbosity.NE.0.AND.iverbosity.NE.1) CALL errore ('phq_readin', &
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&' Wrong iverbosity ', 1)
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IF (fildyn.EQ.' ') CALL errore ('phq_readin', ' Wrong fildyn ', 1)
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IF (max_seconds.LT.1.D0) CALL errore ('phq_readin', ' Wrong max_seconds', 1)
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IF (nat_todo.NE.0.AND.nrapp.NE.0) CALL errore ('phq_readin', &
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&' incompatible flags', 1)
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!
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! reads the q point (just if ldisp = .false.)
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!
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IF (.NOT. ldisp) THEN
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READ (5, *, err = 300, iostat = ios) (xq (ipol), ipol = 1, 3)
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END IF
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300 CALL errore ('phq_readin', 'reading xq', ABS (ios) )
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lgamma = xq (1) .EQ.0.D0.AND.xq (2) .EQ.0.D0.AND.xq (3) .EQ.0.D0
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IF ( (epsil.OR.zue) .AND..NOT.lgamma) CALL errore ('phq_readin', &
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'gamma is needed for elec.field', 1)
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IF (zue.AND..NOT.trans) CALL errore ('phq_readin', 'trans must be &
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&.t. for Zue calc.', 1)
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tmp_dir = TRIM(outdir)
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400 CONTINUE
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CALL bcast_ph_input
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xqq(:) = xq(:)
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!
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! Here we finished the reading of the input file.
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! Now allocate space for pwscf variables, read and check them.
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!
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! modenum will also be read from file, copy first in aux.variable
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!
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modenum_aux = modenum
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!
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CALL read_file
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!
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IF (gamma_only) CALL errore('phq_readin',&
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'cannot start from pw.x data file using Gamma-point tricks',1)
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!
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! workaround if modenum is set here
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! and set the right iswitch
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!
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IF (modenum_aux .NE. -1) THEN
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modenum = modenum_aux
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iswitch = -4
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ELSE IF(modenum .EQ. 0) THEN
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iswitch = -2
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ELSE
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iswitch = -4
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END IF
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!
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! broadcast the two values
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!
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CALL mp_bcast( iswitch, ionode_id )
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CALL mp_bcast( modenum, ionode_id )
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!
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!
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IF (lgamma) THEN
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nksq = nks
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ELSE
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nksq = nks / 2
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ENDIF
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!
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IF (tfixed_occ) &
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CALL errore('phq_readin','phonon with arbitrary occupations not tested',1)
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!
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IF (elph.AND.degauss.EQ.0.0) CALL errore ('phq_readin', 'Electron-&
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&phonon only for metals', 1)
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IF (elph.AND.lsda) CALL errore ('phq_readin', 'El-ph and spin not &
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&implemented', 1)
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IF (elph.AND.fildvscf.EQ.' ') CALL errore ('phq_readin', 'El-ph needs &
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&a DeltaVscf file', 1)
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!
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! There might be other variables in the input file which describe
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! partial computation of the dynamical matrix. Read them here
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!
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CALL allocate_part
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IF ( .NOT. ionode ) GOTO 800
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IF (nat_todo.LT.0.OR.nat_todo.GT.nat) CALL errore ('phq_readin', &
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'nat_todo is wrong', 1)
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IF (nat_todo.NE.0) THEN
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READ (5, *, err = 600, iostat = ios) (atomo (na), na = 1, &
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nat_todo)
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600 CALL errore ('phq_readin', 'reading atoms', ABS (ios) )
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ENDIF
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IF (nrapp.LT.0.OR.nrapp.GT.3 * nat) CALL errore ('phq_readin', &
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'nrapp is wrong', 1)
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IF (nrapp.NE.0) THEN
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READ (5, *, err = 700, iostat = ios) (list (na), na = 1, nrapp)
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700 CALL errore ('phq_readin', 'reading list', ABS (ios) )
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ENDIF
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800 CONTINUE
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CALL bcast_ph_input1
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IF (epsil.AND.degauss.NE.0.D0) &
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CALL errore ('phq_readin', 'no elec. field with metals', 1)
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! if (iswitch.ne. - 2 .and. iswitch.ne. - 3 .and. iswitch.ne. -4 &
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! .and. .not.lgamma) call errore ('phq_readin', ' Wrong iswitch ', &
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! & 1 + abs (iswitch) )
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DO it = 1, ntyp
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IF (amass (it) <= 0.D0) CALL errore ('phq_readin', 'Wrong masses', it)
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ENDDO
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IF (maxirr.LT.0.OR.maxirr.GT.3 * nat) CALL errore ('phq_readin', ' &
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&Wrong maxirr ', ABS (maxirr) )
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IF (MOD (nks, 2) .NE.0.AND..NOT.lgamma) CALL errore ('phq_readin', &
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'k-points are odd', nks)
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IF (iswitch.EQ. - 4) THEN
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nrapp = 1
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nat_todo = 0
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list (1) = modenum
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ENDIF
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IF (iswitch == -4 .AND. ldisp) &
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CALL errore('phq_readin','Dispersion calculation and &
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& single mode calculation not possibile !',1)
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!
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! broadcast the values of nq1, nq2, nq3
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!
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CALL mp_bcast( nq1, ionode_id )
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CALL mp_bcast( nq2, ionode_id )
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CALL mp_bcast( nq3, ionode_id )
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!
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IF (ldisp .AND. (nq1 .LE. 0 .OR. nq2 .LE. 0 .OR. nq3 .LE. 0)) &
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CALL errore('phq_readin','nq1, nq2, and nq3 must be greater than 0',1)
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!
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! mass renormalization
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!
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amass = amconv * amass
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!
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RETURN
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!
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END SUBROUTINE phq_readin
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