mirror of https://gitlab.com/QEF/q-e.git
412 lines
14 KiB
Fortran
412 lines
14 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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!
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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 parameters, ONLY : nsx
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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 input_parameters, ONLY : max_seconds
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USE ions_base, ONLY : amass, pmass, atm
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USE klist, ONLY : xk, nks, nkstot, lgauss, two_fermi_energies
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USE control_flags, ONLY : gamma_only, tqr, restart, lkpoint_dir
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USE uspp, ONLY : okvan
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USE fixed_occ, ONLY : tfixed_occ
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USE lsda_mod, ONLY : lsda, nspin
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USE printout_base, ONLY : title
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USE control_ph, ONLY : maxter, alpha_mix, lgamma, lgamma_gamma, epsil, &
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zue, trans, reduce_io, nogg, &
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elph, tr2_ph, niter_ph, nmix_ph, lnscf, &
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ldisp, recover, lrpa, lnoloc, start_irr, &
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last_irr, start_q, last_q, current_iq, tmp_dir_ph
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USE save_ph, ONLY : tmp_dir_save
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USE ph_restart, ONLY : ph_readfile
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USE gamma_gamma, ONLY : asr
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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, fildvscf, fildrho
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USE disp, ONLY : nq1, nq2, nq3, iq1, iq2, iq3
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USE io_files, ONLY : tmp_dir, prefix, trimcheck
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USE noncollin_module, ONLY : i_cons, noncolin
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USE ldaU, ONLY : lda_plus_u
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USE control_flags, ONLY : iverbosity, modenum
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USE io_global, ONLY : ionode
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USE mp_global, ONLY : nproc, nproc_pool, nproc_file, nproc_pool_file
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USE control_flags, ONLY : twfcollect
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USE paw_variables, ONLY : okpaw
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USE ramanm, ONLY : eth_rps, eth_ns, lraman, elop, dek
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USE freq_ph, ONLY : fpol, fiu, nfs
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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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REAL(DP) :: amass_input(nsx)
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! save masses read from input here
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CHARACTER (LEN=256) :: outdir
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!
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CHARACTER(LEN=256) :: input_line
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CHARACTER(LEN=80) :: card
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CHARACTER(LEN=1), EXTERNAL :: capital
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LOGICAL :: tend
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LOGICAL :: end_of_file
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LOGICAL :: exst_restart, exst_recover
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INTEGER :: i, ierr
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INTEGER, EXTERNAL :: atomic_number
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REAL(DP), EXTERNAL :: atom_weight
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!
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NAMELIST / INPUTPH / tr2_ph, amass, alpha_mix, niter_ph, nmix_ph, &
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nat_todo, iverbosity, outdir, epsil, &
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trans, elph, zue, nrapp, max_seconds, reduce_io, &
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modenum, prefix, fildyn, fildvscf, fildrho, &
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lnscf, ldisp, nq1, nq2, nq3, iq1, iq2, iq3, &
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eth_rps, eth_ns, lraman, elop, dek, recover, &
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fpol, asr, lrpa, lnoloc, start_irr, last_irr, &
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start_q, last_q, nogg
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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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! 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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! lraman : if true calculate raman tensor
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! elop : if true calculate electro-optic tensor
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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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! modenum : single mode calculation
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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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! fildvscf : output file containing deltavsc
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! fildrho : output file containing deltarho
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! eth_rps : threshold for calculation of Pc R |psi> (Raman)
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! eth_ns : threshold for non-scf wavefunction calculation (Raman)
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! dek : delta_xk used for wavefunctions derivation (Raman)
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! recover : recover=.true. to restart from an interrupted run
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! asr : in the gamma_gamma case apply acoustic sum rule
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! start_q : in q list does the q points from start_q to last_q
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! last_q :
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! start_irr : does the irred. representation from start_irr to last_irr
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! last_irr :
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! nogg : if .true. gamma_gamma tricks are not used
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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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CALL input_from_file ( )
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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
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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-12
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eth_rps = 1.D-9
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eth_ns = 1.D-12
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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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nat_todo = 0
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modenum = 0
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nrapp = 0
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iverbosity = 0
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trans = .TRUE.
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lrpa = .FALSE.
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lnoloc = .FALSE.
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epsil = .FALSE.
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zue = .FALSE.
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fpol = .FALSE.
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elph = .FALSE.
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lraman = .FALSE.
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elop = .FALSE.
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max_seconds = 1.E+7_DP
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reduce_io = .FALSE.
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CALL get_env( 'ESPRESSO_TMPDIR', outdir )
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IF ( TRIM( outdir ) == ' ' ) outdir = './'
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prefix = 'pwscf'
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fildyn = 'matdyn'
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fildrho = ' '
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fildvscf = ' '
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lnscf = .TRUE.
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ldisp = .FALSE.
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nogg = .FALSE.
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nq1 = 0
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nq2 = 0
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nq3 = 0
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iq1 = 0
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iq2 = 0
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iq3 = 0
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dek = 1.0d-3
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recover = .FALSE.
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asr = .FALSE.
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start_irr = 0
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last_irr = -1000
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start_q = 1
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last_q =-1000
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!
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! ... reading the namelist inputph
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!
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READ( 5, INPUTPH, ERR = 200, IOSTAT = ios )
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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 (.NOT. lnscf) CALL errore &
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(' phq_readin', ' lnscf=.false. no longer allowed', 1)
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IF (tr2_ph <= 0.D0) CALL errore (' phq_readin', ' Wrong tr2_ph ', 1)
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IF (eth_rps<= 0.D0) CALL errore ( 'phq_readin', ' Wrong eth_rps', 1)
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IF (eth_ns <= 0.D0) CALL errore ( 'phq_readin', ' Wrong eth_ns ', 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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IF (modenum < 0) CALL errore ('phq_readin', ' Wrong modenum ', 1)
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IF (modenum > 0 .AND. .NOT. lnscf) CALL errore ('phq_readin', &
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&' non-scf calculation must precede single-mode calculation', 1)
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IF (dek <= 0.d0) CALL errore ( 'phq_readin', ' Wrong dek ', 1)
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epsil = epsil .OR. lraman .OR. elop
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IF ( (lraman.OR.elop) .AND. fildrho == ' ') fildrho = 'drho'
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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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IF (trans.AND.(lrpa.OR.lnoloc)) CALL errore('phq_readin', &
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'only dielectric constant with lrpa or lnoloc',1)
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!
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! reads the frequencies ( just if fpol = .true. )
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!
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IF ( fpol ) THEN
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READ (5, *, err = 10, iostat = ios) card
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IF ( TRIM(card) == 'FREQUENCIES' ) THEN
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READ (5, *, err = 10, iostat = ios) nfs
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DO i = 1, nfs
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READ (5, *, err = 10, iostat = ios) fiu(i)
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END DO
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END IF
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END IF
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10 CALL errore ('phq_readin', 'reading FREQUENCIES card', ABS(ios) )
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!
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tmp_dir = trimcheck (outdir)
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!
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400 CONTINUE
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CALL bcast_ph_input ( )
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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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! amass will also be read from file:
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! save its content in auxiliary variables
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!
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amass_input(:)= amass(:)
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!
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tmp_dir_ph= TRIM (tmp_dir) // '_ph'
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tmp_dir_save=tmp_dir
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!
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! The recover file is always written with the _ph prefix
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!
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IF (recover) THEN
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CALL ph_readfile('init',ierr)
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IF (ierr /= 0 ) THEN
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recover=.FALSE.
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GOTO 1001
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ENDIF
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tmp_dir=tmp_dir_ph
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CALL check_restart_recover(exst_recover, exst_restart)
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tmp_dir=tmp_dir_save
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IF (ldisp) lgamma = (current_iq==1)
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!
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! In this case ph.x has already saved its own data-file and we read
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! initial information from that file
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!
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IF ((exst_recover.OR.exst_restart).AND..NOT.lgamma) tmp_dir=tmp_dir_ph
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ENDIF
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1001 CONTINUE
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CALL read_file ( )
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!
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IF (modenum > 3*nat) CALL errore ('phq_readin', ' Wrong modenum ', 2)
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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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IF (lda_plus_u) CALL errore('phq_readin',&
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'The phonon code with LDA+U is not yet available',1)
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IF (okpaw.and.(lraman.or.elop.or.elph)) CALL errore('phq_readin',&
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'The phonon code with paw and raman, elop or elph is not yet available',1)
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IF (nproc /= nproc_file .and. .not. twfcollect) &
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CALL errore('phq_readin',&
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'pw.x run with a different number of processors. Use wf_collect=.true.',1)
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IF (nproc_pool /= nproc_pool_file .and. .not. twfcollect) &
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CALL errore('phq_readin',&
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'pw.x run with a different number of pools. Use wf_collect=.true.',1)
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IF (two_fermi_energies.or.i_cons /= 0) &
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CALL errore('phq_readin',&
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'The phonon code with constrained magnetization is not yet available',1)
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IF (tqr) CALL errore('phq_readin',&
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'The phonon code with Q in real space not available',1)
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IF (start_irr < 0 ) CALL errore('phq_readin', 'wrong start_irr',1)
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!
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IF (start_q <= 0 ) CALL errore('phq_readin', 'wrong start_q',1)
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!
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IF (noncolin.and.fpol) &
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CALL errore('phonon','noncolinear and fpol not programed',1)
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!
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! If a band structure calculation needs to be done do not open a file
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! for k point
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!
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IF (lnscf.or.ldisp) lkpoint_dir=.FALSE.
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restart = recover
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!
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! set masses to values read from input, if available;
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! leave values read from file otherwise
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!
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DO it = 1, ntyp
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IF (amass_input(it) < 0.0_DP) amass_input(it)= &
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atom_weight(atomic_number(TRIM(atm(it))))
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IF (amass_input(it) > 0.D0) amass(it) = amass_input(it)
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IF (amass(it) <= 0.D0) CALL errore ('phq_readin', 'Wrong masses', it)
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!
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! convert masses to a.u.
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!
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pmass(it) = amconv * amass(it)
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ENDDO
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lgamma_gamma=.FALSE.
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IF (nkstot==1.OR.(nkstot==2.AND.nspin==2)) THEN
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lgamma_gamma=(lgamma.AND.(ABS(xk(1,1))<1.D-12) &
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.AND.(ABS(xk(2,1))<1.D-12) &
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.AND.(ABS(xk(3,1))<1.D-12) )
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ENDIF
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IF (nogg) lgamma_gamma=.FALSE.
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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..NOT.lgauss) 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.ldisp.AND..NOT.trans) CALL errore ('phq_readin', &
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! 'El-ph on a grid requires phonon calculation', 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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!
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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.lgauss) &
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CALL errore ('phq_readin', 'no elec. field with metals', 1)
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IF (MOD (nkstot, 2) .NE.0.AND..NOT.lgamma.and..not.lnscf) &
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CALL errore ('phq_readin', 'k-points are odd', nkstot)
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IF (modenum > 0) THEN
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IF ( 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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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 ((nat_todo /= 0 .or. nrapp /= 0 ) .and. lgamma_gamma) CALL errore( &
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'phq_readin', 'gamma_gamma tricks with nat_todo or nrapp &
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& not available. Use nogg=.true.', 1)
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IF (modenum > 0 .OR. ldisp .OR. lraman ) lgamma_gamma=.FALSE.
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IF (.not.lgamma_gamma) asr=.FALSE.
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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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RETURN
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!
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END SUBROUTINE phq_readin
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