fetch_input.f90 35.9 KB
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!
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! Copyright (C) 2015-2017 M. Govoni 
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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,
! or http://www.gnu.org/copyleft/gpl.txt .
!
! This file is part of WEST.
!
! Contributors to this file: 
! Marco Govoni
!
!-----------------------------------------------------------------------
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SUBROUTINE fetch_input( num_drivers, driver, verbose )
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  !-----------------------------------------------------------------------
  !
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  USE json_module,      ONLY : json_file
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  USE westcom
  USE io_files,         ONLY : tmp_dir, prefix
  USE io_global,        ONLY : stdout
  USE mp,               ONLY : mp_bcast
  USE mp_world,         ONLY : mpime,root,world_comm
  USE mp_global,        ONLY : nimage
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  USE io_push,          ONLY : io_push_title,io_push_value,io_push_bar,io_push_es0,io_push_c512 
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  USE gvect,            ONLY : ecutrho
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  USE start_k,          ONLY : nk1, nk2, nk3
  USE control_flags,    ONLY : gamma_only
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  !
  IMPLICIT NONE
  !
  ! I/O
  !
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  INTEGER, INTENT(IN) :: num_drivers
  INTEGER, INTENT(IN) :: driver(num_drivers)
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  LOGICAL, INTENT(IN) :: verbose
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  !
  ! Workspace
  !
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  TYPE(json_file) :: json
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  INTEGER :: i
  INTEGER :: iiarg, nargs
  INTEGER :: numsp
  LOGICAL :: found
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  CHARACTER (LEN=512) :: input_file
  CHARACTER(LEN=512), EXTERNAL :: trimcheck
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  CHARACTER(LEN=:),ALLOCATABLE :: cval
  REAL(DP) :: rval 
  INTEGER :: ival 
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  INTEGER,ALLOCATABLE :: ivec(:)
  REAL(DP),ALLOCATABLE :: rvec(:)
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  LOGICAL :: lval 
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  INTEGER :: iunit
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  ! 
  CALL start_clock('fetch_input')
  !
  ! PRESETS
  !
  ! ** input_west **
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  IF ( ANY(driver(:)==1) ) THEN
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     qe_prefix = 'pwscf'
     west_prefix = 'west'
     CALL get_environment_variable( 'ESPRESSO_TMPDIR', outdir )
     IF ( trim( outdir ) == ' ' ) outdir = './'
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  ENDIF
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  !
  ! ** wstat_control **
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  IF ( ANY(driver(:)==2) ) THEN
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     ! 
     ! ** WARNING ** : In order to properly initialize these variables, this driver 
     !                 can be called only after: 
     !                 - fetch_input( driver 1 ) 
     !                 - read_pwout() 
     !
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     wstat_calculation        = 'S'
     n_pdep_eigen             = 1
     n_pdep_times             = 4
     n_pdep_maxiter           = 100
     n_dfpt_maxiter           = 250
     n_pdep_read_from_file    = 0
     trev_pdep                = 1.d-3
     trev_pdep_rel            = 1.d-1
     tr2_dfpt                 = 1.d-12
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     l_kinetic_only           = .FALSE.
     l_minimize_exx_if_active = .FALSE. 
     l_use_ecutrho            = .FALSE.
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     IF( ALLOCATED(qlist) ) DEALLOCATE(qlist)
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     IF ( gamma_only ) THEN
        ALLOCATE( qlist(1) ) 
        qlist(1) = 1 
     ELSE
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        ALLOCATE(qlist(nk1*nk2*nk3))
        qlist = (/ (i, i=1,nk1*nk2*nk3,1) /)
     ENDIF 
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  ENDIF
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  !
  ! ** wfreq_control **
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  IF ( ANY(driver(:)==3) ) THEN
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     ! 
     ! ** WARNING ** : In order to properly initialize these variables, this driver 
     !                 can be called only after: 
     !                 - fetch_input( driver 1 ) 
     !                 - read_pwout() 
     !
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     wfreq_calculation       = 'XWGQ'
     n_pdep_eigen_to_use     = 2
     qp_bandrange            = (/ 1, 2 /)
     macropol_calculation    = 'N'
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     n_lanczos               = 30
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     n_imfreq                = 128
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     n_refreq                = 272
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     ecut_imfreq             = ecutrho
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     ecut_refreq             = 2._DP
     wfreq_eta               = 0.003675_DP
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     n_secant_maxiter        = 21
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     trev_secant             = 0.003675_DP
     l_enable_lanczos        = .TRUE.
     l_enable_gwetot         = .FALSE.
     o_restart_time          = 0._DP
     ecut_spectralf          = (/ -2._DP, 2._DP /)
     n_spectralf             = 10
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  ENDIF
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  ! 
  ! ** westpp_control **
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  IF ( ANY(driver(:)==4) ) THEN
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     westpp_calculation         = 'r'
     westpp_range               = (/ 1, 2 /)
     westpp_format              = 'C'
     westpp_sign                = .FALSE.
     westpp_n_pdep_eigen_to_use = 1
     westpp_r0                  = (/ 0.d0, 0.d0, 0.d0 /)
     westpp_nr                  = 100
     westpp_rmax                = 1.d0
     westpp_epsinfty            = 1.d0
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  ENDIF
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  !
  ! READ the input
  !
  IF ( mpime==root ) THEN 
     !
     !
     CALL json%initialize()
     CALL json%load_file( filename = main_input_file )
     !
     IF ( ANY(driver(:)==1) ) THEN 
        CALL json%get('input_west.qe_prefix', cval, found)
        IF( found ) qe_prefix = cval  
        CALL json%get('input_west.west_prefix', cval, found) 
        IF( found )  west_prefix = cval  
        CALL json%get('input_west.outdir', cval, found) 
        IF( found ) outdir = cval  
     ENDIF
     !
     IF ( ANY(driver(:)==2) ) THEN 
        CALL json%get('wstat_control.wstat_calculation', cval, found) 
        IF( found ) wstat_calculation = cval  
        CALL json%get('wstat_control.n_pdep_eigen', ival, found) 
        IF( found ) n_pdep_eigen = ival  
        CALL json%get('wstat_control.n_pdep_times', ival, found) 
        IF( found ) n_pdep_times = ival  
        CALL json%get('wstat_control.n_pdep_maxiter', ival, found) 
        IF( found ) n_pdep_maxiter = ival  
        CALL json%get('wstat_control.n_dfpt_maxiter', ival, found) 
        IF( found ) n_dfpt_maxiter = ival  
        CALL json%get('wstat_control.n_pdep_read_from_file', ival, found) 
        IF( found ) n_pdep_read_from_file = ival  
        CALL json%get('wstat_control.trev_pdep', rval, found) 
        IF( found ) trev_pdep = rval  
        CALL json%get('wstat_control.trev_pdep_rel', rval, found) 
        IF( found ) trev_pdep_rel = rval  
        CALL json%get('wstat_control.tr2_dfpt', rval, found) 
        IF( found ) tr2_dfpt = rval  
        CALL json%get('wstat_control.l_kinetic_only', lval, found) 
        IF( found ) l_kinetic_only = lval  
        CALL json%get('wstat_control.l_minimize_exx_if_active', lval, found) 
        IF( found ) l_minimize_exx_if_active = lval  
        CALL json%get('wstat_control.l_use_ecutrho', lval, found) 
        IF( found ) l_use_ecutrho = lval  
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        !CALL json%get('wstat_control.nq', ivec, found) 
        !IF( found ) nq(1:3) = ivec(:) 
        CALL json%get('wstat_control.qlist', ivec, found) 
        IF( found ) THEN 
           IF( ALLOCATED(qlist) ) DEALLOCATE(qlist) 
           ALLOCATE(qlist(SIZE(ivec)))
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           qlist(1:SIZE(ivec)) = ivec(1:SIZE(ivec))
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        ENDIF
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     ENDIF
     !
     IF ( ANY(driver(:)==3) ) THEN 
        CALL json%get('wfreq_control.wfreq_calculation', cval, found)
        IF( found ) wfreq_calculation = cval  
        CALL json%get('wfreq_control.n_pdep_eigen_to_use', ival, found) 
        IF( found ) n_pdep_eigen_to_use = ival  
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        CALL json%get('wfreq_control.qp_bandrange', ivec, found) 
        IF( found ) qp_bandrange(1:2) = ivec(:) 
!        CALL json%get('wfreq_control.qp_bandrange(2)', rval, found) 
!        IF( found ) qp_bandrange(2) = rval  
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        CALL json%get('wfreq_control.macropol_calculation', cval, found) 
        IF( found ) macropol_calculation = cval  
        CALL json%get('wfreq_control.n_lanczos', ival, found) 
        IF( found ) n_lanczos = ival  
        CALL json%get('wfreq_control.n_imfreq', ival, found) 
        IF( found ) n_imfreq = ival  
        CALL json%get('wfreq_control.n_refreq', ival, found) 
        IF( found ) n_refreq = ival  
        CALL json%get('wfreq_control.ecut_imfreq', rval, found) 
        IF( found ) ecut_imfreq = rval  
        CALL json%get('wfreq_control.ecut_refreq', rval, found) 
        IF( found ) ecut_refreq = rval  
        CALL json%get('wfreq_control.wfreq_eta', rval, found) 
        IF( found ) wfreq_eta = rval  
        CALL json%get('wfreq_control.n_secant_maxiter', ival, found) 
        IF( found ) n_secant_maxiter = ival  
        CALL json%get('wfreq_control.trev_secant', rval, found) 
        IF( found ) trev_secant = rval  
        CALL json%get('wfreq_control.l_enable_lanczos', lval, found) 
        IF( found ) l_enable_lanczos = lval  
        CALL json%get('wfreq_control.l_enable_gwetot', lval, found) 
        IF( found ) l_enable_gwetot = lval  
        CALL json%get('wfreq_control.o_restart_time', rval, found) 
        IF( found ) o_restart_time = rval  
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        CALL json%get('wfreq_control.ecut_spectralf', rvec, found) 
        IF( found ) ecut_spectralf(1:2) = rvec(1:2)  
!        CALL json%get('wfreq_control.ecut_spectralf(2)', rval, found) 
!        IF( found ) ecut_spectralf(2) = rval  
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        CALL json%get('wfreq_control.n_spectralf', ival, found) 
        IF( found ) n_spectralf = ival  
     ENDIF
     !
     IF ( ANY(driver(:)==4) ) THEN 
        CALL json%get('westpp_control.westpp_calculation', cval, found) 
        IF( found ) westpp_calculation = cval
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        CALL json%get('westpp_control.westpp_range', rvec, found) 
        IF( found ) westpp_range(1:2) = rvec(1:2)  
!        CALL json%get('westpp_control.westpp_range(2)', rval, found) 
!        IF( found ) westpp_range(2) = rval  
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        CALL json%get('westpp_control.westpp_format', cval, found) 
        IF( found ) westpp_format = cval
        CALL json%get('westpp_control.westpp_sign', lval, found) 
        IF( found ) westpp_sign = lval  
        CALL json%get('westpp_control.westpp_n_pdep_eigen_to_use', ival, found) 
        IF( found ) westpp_n_pdep_eigen_to_use = ival  
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        CALL json%get('westpp_control.westpp_r0', rvec, found) 
        IF( found ) westpp_r0(1:3) = rvec(1:3)
!        CALL json%get('westpp_control.westpp_r0(2)', rval, found) 
!        IF( found ) westpp_r0(2) = rval  
!        CALL json%get('westpp_control.westpp_r0(3)', rval, found) 
!        IF( found ) westpp_r0(3) = rval  
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        CALL json%get('westpp_control.westpp_nr', ival, found) 
        IF( found ) westpp_nr = ival  
        CALL json%get('westpp_control.westpp_rmax', rval, found) 
        IF( found ) westpp_rmax = rval  
        CALL json%get('westpp_control.westpp_epsinfty', rval, found) 
        IF( found ) westpp_epsinfty = rval  
     ENDIF
     !
     CALL json%destroy()
     !
  ENDIF
  !
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  ! BCAST & CHECKS
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  !
  IF ( ANY(driver(:)==1) ) THEN
     !
     CALL mp_bcast(qe_prefix,root,world_comm)
     prefix=qe_prefix
     CALL mp_bcast(west_prefix,root,world_comm)
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     tmp_dir = trimcheck (TRIM(ADJUSTL(outdir)))
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     CALL mp_bcast(tmp_dir,root,world_comm)
     !
  ENDIF
  !
  IF ( ANY(driver(:)==2) ) THEN
     !
     CALL mp_bcast(wstat_calculation,root,world_comm)
     CALL mp_bcast(n_pdep_eigen,root,world_comm)
     CALL mp_bcast(n_pdep_times,root,world_comm)
     CALL mp_bcast(n_pdep_maxiter,root,world_comm)
     CALL mp_bcast(n_dfpt_maxiter,root,world_comm)
     CALL mp_bcast(n_pdep_read_from_file,root,world_comm)
     CALL mp_bcast(trev_pdep,root,world_comm)
     CALL mp_bcast(trev_pdep_rel,root,world_comm)
     CALL mp_bcast(tr2_dfpt,root,world_comm)
     CALL mp_bcast(l_kinetic_only,root,world_comm)
     CALL mp_bcast(l_minimize_exx_if_active,root,world_comm)
     CALL mp_bcast(l_use_ecutrho,root,world_comm)
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     !CALL mp_bcast(nq,root,world_comm)
     CALL mp_bcast(qlist,root,world_comm)
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     !
     ! CHECKS 
     !
     SELECT CASE(wstat_calculation) 
     CASE('r','R','s','S')
     CASE DEFAULT
        CALL errore('fetch_input','Err: wstat_calculation /= S or R',1)
     END SELECT
     !
     IF( n_pdep_times < 2 ) CALL errore('fetch_input','Err: n_pdep_times<2',1) 
     IF( n_pdep_eigen < 1 ) CALL errore('fetch_input','Err: n_pdep_eigen<1',1)
     IF( n_pdep_eigen*n_pdep_times < nimage ) CALL errore('fetch_input','Err: n_pdep_eigen*n_pdep_times<nimage',1) 
     IF( n_pdep_maxiter < 1 ) CALL errore('fetch_input','Err: n_pdep_maxiter<1',1) 
     IF( n_dfpt_maxiter < 1 ) CALL errore('fetch_input','Err: n_dfpt_maxiter<1',1) 
     IF( n_pdep_read_from_file < 0 ) CALL errore('fetch_input','Err: n_pdep_read_from_file<0',1) 
     IF( n_pdep_read_from_file > n_pdep_eigen ) CALL errore('fetch_input','Err: n_pdep_read_from_file>n_pdep_eigen',1) 
     IF(tr2_dfpt<=0._DP) CALL errore('fetch_input','Err: tr2_dfpt<0.',1)
     IF(trev_pdep<=0._DP) CALL errore('fetch_input','Err: trev_pdep<0.',1)
     IF(trev_pdep_rel<=0._DP) CALL errore('fetch_input','Err: trev_pdep_rel<0.',1)
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     IF(gamma_only) THEN
        IF (SIZE(qlist)/=1) CALL errore('fetch_input','Err: SIZE(qlist)/=1.',1)
     ELSE 
        IF (SIZE(qlist)>nk1*nk2*nk3) CALL errore('fetch_input','Err: SIZE(qlist)>nk1*nk2*nk3.',1)
     ENDIF
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     !
  ENDIF
  !
  IF ( ANY(driver(:)==3) ) THEN
     !
     CALL mp_bcast(wfreq_calculation,root,world_comm)
     CALL mp_bcast(n_pdep_eigen_to_use,root,world_comm)
     CALL mp_bcast(qp_bandrange,root,world_comm)
     CALL mp_bcast(macropol_calculation,root,world_comm)
     CALL mp_bcast(n_lanczos,root,world_comm)
     CALL mp_bcast(n_imfreq,root,world_comm)
     CALL mp_bcast(n_refreq,root,world_comm)
     CALL mp_bcast(ecut_imfreq,root,world_comm)
     CALL mp_bcast(ecut_refreq,root,world_comm)
     CALL mp_bcast(wfreq_eta,root,world_comm)
     CALL mp_bcast(n_secant_maxiter,root,world_comm)
     CALL mp_bcast(trev_secant,root,world_comm)
     CALL mp_bcast(l_enable_lanczos,root,world_comm)
     CALL mp_bcast(l_enable_gwetot,root,world_comm)
     CALL mp_bcast(o_restart_time,root,world_comm)
     CALL mp_bcast(ecut_spectralf,root,world_comm)
     CALL mp_bcast(n_spectralf,root,world_comm)
     !
     ! CHECKS 
     !
     IF( n_lanczos < 2 ) CALL errore('fetch_input','Err: n_lanczos<2',1) 
     IF( n_pdep_eigen_to_use < 1 ) CALL errore('fetch_input','Err: n_pdep_eigen_to_use<1',1) 
     IF( n_pdep_eigen_to_use > n_pdep_eigen ) CALL errore('fetch_input','Err: n_pdep_eigen_to_use>n_pdep_eigen',1) 
     IF( n_imfreq < 1 ) CALL errore('fetch_input','Err: n_imfreq<1',1) 
     IF( n_refreq < 1 ) CALL errore('fetch_input','Err: n_refreq<1',1) 
     IF( n_spectralf < 2 ) CALL errore('fetch_input','Err: n_spectralf<1',1) 
     IF( qp_bandrange(1) < 1 ) CALL errore('fetch_input','Err: qp_bandrange(1)<1',1) 
     IF( qp_bandrange(2) < 1 ) CALL errore('fetch_input','Err: qp_bandrange(2)<1',1) 
     IF( qp_bandrange(2) < qp_bandrange(1) ) CALL errore('fetch_input','Err: qp_bandrange(2)<qp_bandrange(1)',1) 
     IF( ecut_imfreq<=0._DP) CALL errore('fetch_input','Err: ecut_imfreq<0.',1)
     IF( ecut_refreq<=0._DP) CALL errore('fetch_input','Err: ecut_imfreq<0.',1)
     IF( ecut_spectralf(2)<ecut_spectralf(1)) CALL errore('fetch_input','Err: ecut_spectralf(2)<ecut_spectralf(1)',1)
     IF( wfreq_eta<=0._DP) CALL errore('fetch_input','Err: wfreq_eta<0.',1)
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     IF( n_secant_maxiter < 0 ) CALL errore('fetch_input','Err: n_secant_maxiter<0',1) 
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     IF( trev_secant<=0._DP) CALL errore('fetch_input','Err: trev_secant<0.',1)
     SELECT CASE(macropol_calculation) 
     CASE('N','n','C','c')
     CASE DEFAULT
        CALL errore('fetch_input','Err: macropol_calculation /= (N,C)',1)
     END SELECT
     !
  ENDIF
  !
  IF ( ANY(driver(:)==4) ) THEN
     !
     CALL mp_bcast(westpp_calculation,root,world_comm)
     CALL mp_bcast(westpp_range,root,world_comm)
     CALL mp_bcast(westpp_format,root,world_comm)
     CALL mp_bcast(westpp_sign,root,world_comm)
     CALL mp_bcast(westpp_n_pdep_eigen_to_use,root,world_comm)
     CALL mp_bcast(westpp_r0,root,world_comm)
     CALL mp_bcast(westpp_nr,root,world_comm)
     CALL mp_bcast(westpp_rmax,root,world_comm)
     CALL mp_bcast(westpp_epsinfty,root,world_comm)
     !
     ! CHECKS 
     !
     IF( westpp_range(1) < 1 ) CALL errore('fetch_input','Err: westpp_range(1)<1',1)
     IF( westpp_range(2) < 1 ) CALL errore('fetch_input','Err: westpp_range(2)<1',1)
     IF( westpp_range(2) < westpp_range(1) ) CALL errore('fetch_input','Err: westpp_range(2)<westpp_range(1)',1)
     IF( westpp_nr < 1 ) CALL errore('fetch_input','Err: westpp_nr<1',1)
     IF( westpp_n_pdep_eigen_to_use < 1 ) CALL errore('fetch_input','Err: westpp_n_pdep_eigen_to_use<1',1)
     IF( westpp_rmax < 0.d0 ) CALL errore('fetch_input','Err: westpp_rmax<0',1)
     IF( westpp_epsinfty < 1.d0 ) CALL errore('fetch_input','Err: westpp_epsinfty<1',1)
     !
  ENDIF
  !
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  ! REPORT
  !
  IF ( verbose ) THEN
     !
     IF ( ANY(driver(:)==1) ) THEN
        !
        ! REPORT
        !
        CALL io_push_title("I/O Summary : input_west")
        !
        numsp = 14
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        CALL io_push_c512('qe_prefix',qe_prefix,numsp)
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        CALL io_push_c512('west_prefix',west_prefix,numsp)
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        CALL io_push_c512('outdir',outdir,numsp)
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        !
        CALL io_push_bar()
        !
     ENDIF
     !
     IF ( ANY(driver(:)==2) ) THEN
        !
        ! REPORT
        !
        CALL io_push_title('I/O Summary : wstat_control')
        !
        numsp=30
        CALL io_push_value('wstat_calculation',wstat_calculation,numsp)
        CALL io_push_value('n_pdep_eigen',n_pdep_eigen,numsp)
        CALL io_push_value('n_pdep_times',n_pdep_times,numsp)
        CALL io_push_value('n_pdep_maxiter',n_pdep_maxiter,numsp)
        CALL io_push_value('n_dfpt_maxiter',n_dfpt_maxiter,numsp)
        CALL io_push_value('n_pdep_read_from_file',n_pdep_read_from_file,numsp)
        CALL io_push_es0('trev_pdep',trev_pdep,numsp)
        CALL io_push_es0('trev_pdep_rel',trev_pdep_rel,numsp)
        CALL io_push_es0('tr2_dfpt',tr2_dfpt,numsp)
        CALL io_push_value('l_kinetic_only',l_kinetic_only,numsp)
        CALL io_push_value('l_minimize_exx_if_active',l_minimize_exx_if_active,numsp)
        CALL io_push_value('l_use_ecutrho',l_use_ecutrho,numsp)
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        !CALL io_push_value('nq(1)',nq(1),numsp)
        !CALL io_push_value('nq(2)',nq(2),numsp)
        !CALL io_push_value('nq(3)',nq(3),numsp)
        DO i = 1, SIZE(qlist) 
           CALL io_push_value('qlist',qlist(i),numsp)
        ENDDO
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        !
        CALL io_push_bar()
        !
     ENDIF
     !
     IF ( ANY(driver(:)==3) ) THEN
        !
        ! REPORT
        !
        CALL io_push_title('I/O Summary : wfreq_control')
        !
        numsp=40
        CALL io_push_value('wfreq_calculation',wfreq_calculation,numsp)
        CALL io_push_value('n_pdep_eigen_to_use',n_pdep_eigen_to_use,numsp)
        CALL io_push_value('qp_bandrange(1)',qp_bandrange(1),numsp)
        CALL io_push_value('qp_bandrange(2)',qp_bandrange(2),numsp)
        CALL io_push_value('macropol_calculation',macropol_calculation,numsp)
        CALL io_push_value('n_lanczos',n_lanczos,numsp)
        CALL io_push_value('n_imfreq',n_imfreq,numsp)
        CALL io_push_value('n_refreq',n_refreq,numsp)
        CALL io_push_value('ecut_imfreq [Ry]',ecut_imfreq,numsp)
        CALL io_push_value('ecut_refreq [Ry]',ecut_refreq,numsp)
        CALL io_push_value('wfreq_eta [Ry]',wfreq_eta,numsp)
        CALL io_push_value('n_secant_maxiter',n_secant_maxiter,numsp)
        CALL io_push_value('trev_secant [Ry]',trev_secant,numsp)
        CALL io_push_value('l_enable_lanczos',l_enable_lanczos,numsp)
        CALL io_push_value('l_enable_gwetot',l_enable_gwetot,numsp)
        CALL io_push_value('o_restart_time [min]',o_restart_time,numsp)
        CALL io_push_value('ecut_spectralf(1) [Ry]',ecut_spectralf(1),numsp)
        CALL io_push_value('ecut_spectralf(2) [Ry]',ecut_spectralf(2),numsp)
        CALL io_push_value('n_spectralf',n_spectralf,numsp)
        !
        CALL io_push_bar()
        !
     ENDIF
     !
     IF ( ANY(driver(:)==4) ) THEN
        !
        ! REPORT
        !
        CALL io_push_title('I/O Summary : westpp_control')
        !
        numsp=40
        CALL io_push_value('westpp_calculation',westpp_calculation,numsp)
        CALL io_push_value('westpp_range(1)',westpp_range(1),numsp)
        CALL io_push_value('westpp_range(2)',westpp_range(2),numsp)
        CALL io_push_value('westpp_format',westpp_format,numsp)
        CALL io_push_value('westpp_sign',westpp_sign,numsp)
        CALL io_push_value('westpp_n_pdep_eigen_to_use',westpp_n_pdep_eigen_to_use,numsp)
        CALL io_push_value('westpp_r0(1)',westpp_r0(1),numsp)
        CALL io_push_value('westpp_r0(2)',westpp_r0(2),numsp)
        CALL io_push_value('westpp_r0(3)',westpp_r0(3),numsp)
        CALL io_push_value('westpp_nr',westpp_nr,numsp)
        CALL io_push_value('westpp_rmax',westpp_rmax,numsp)
        CALL io_push_value('westpp_epsinfty',westpp_epsinfty,numsp)
        !
        CALL io_push_bar()
        !
     ENDIF
     !
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     IF( mpime == root ) THEN
        !
        CALL json%initialize()
        CALL json%load_file(filename=TRIM(logfile))
        !
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        CALL add_intput_parameters_to_json_file( num_drivers, driver, json )
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        ! 
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        OPEN( NEWUNIT=iunit, FILE=TRIM(logfile) )
        CALL json%print_file( iunit )
        CLOSE( iunit )
        CALL json%destroy()
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        !
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     ENDIF
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     !
  ENDIF
  !
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  CALL stop_clock('fetch_input')
  !
END SUBROUTINE
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!
!-----------------------------------------------------------------------
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SUBROUTINE add_intput_parameters_to_json_file( num_drivers, driver, json )
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  !-----------------------------------------------------------------------
  !
  USE json_module,      ONLY : json_file
  USE pwcom
  USE westcom
  USE io_files,         ONLY : tmp_dir, prefix
  USE io_global,        ONLY : stdout
  USE mp,               ONLY : mp_bcast
  USE mp_world,         ONLY : mpime,root,world_comm
  USE mp_global,        ONLY : nimage
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  USE io_push,          ONLY : io_push_title,io_push_value,io_push_bar,io_push_es0,io_push_c512 
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  !
  IMPLICIT NONE
  !
  ! I/O
  !
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  INTEGER, INTENT(IN) :: num_drivers
  INTEGER, INTENT(IN) :: driver(num_drivers)
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  TYPE(json_file), INTENT(INOUT) :: json 
  !
  IF ( mpime == root ) THEN
     !
     IF ( ANY(driver(:)==1) ) THEN
        !
        CALL json%add('input.input_west.qe_prefix',TRIM(qe_prefix))
        CALL json%add('input.input_west.west_prefix',TRIM(west_prefix))
        CALL json%add('input.input_west.outdir',TRIM(outdir))
        !
     ENDIF
     !
     IF ( ANY(driver(:)==2) ) THEN
        !
        CALL json%add('input.wstat_control.wstat_calculation',TRIM(wstat_calculation))
        CALL json%add('input.wstat_control.n_pdep_eigen',n_pdep_eigen)
        CALL json%add('input.wstat_control.n_pdep_times',n_pdep_times)
        CALL json%add('input.wstat_control.n_pdep_maxiter',n_pdep_maxiter)
        CALL json%add('input.wstat_control.n_dfpt_maxiter',n_dfpt_maxiter)
        CALL json%add('input.wstat_control.n_pdep_read_from_file',n_pdep_read_from_file)
        CALL json%add('input.wstat_control.trev_pdep',trev_pdep)
        CALL json%add('input.wstat_control.trev_pdep_rel',trev_pdep_rel)
        CALL json%add('input.wstat_control.tr2_dfpt',tr2_dfpt)
        CALL json%add('input.wstat_control.l_kinetic_only',l_kinetic_only)
        CALL json%add('input.wstat_control.l_minimize_exx_if_active',l_minimize_exx_if_active)
        CALL json%add('input.wstat_control.l_use_ecutrho',l_use_ecutrho)
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        !CALL json%add('input.wstat_control.nq', nq) 
        CALL json%add('input.wstat_control.qlist', qlist) 
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        !
     ENDIF
     !
     IF ( ANY(driver(:)==3) ) THEN
        !
        CALL json%add('input.wfreq_control.wfreq_calculation',TRIM(wfreq_calculation))
        CALL json%add('input.wfreq_control.n_pdep_eigen_to_use',n_pdep_eigen_to_use)
        CALL json%add('input.wfreq_control.qp_bandrange',qp_bandrange)
        CALL json%add('input.wfreq_control.macropol_calculation',macropol_calculation)
        CALL json%add('input.wfreq_control.n_lanczos',n_lanczos)
        CALL json%add('input.wfreq_control.n_imfreq',n_imfreq)
        CALL json%add('input.wfreq_control.n_refreq',n_refreq)
        CALL json%add('input.wfreq_control.ecut_imfreq',ecut_imfreq)
        CALL json%add('input.wfreq_control.ecut_refreq',ecut_refreq)
        CALL json%add('input.wfreq_control.wfreq_eta',wfreq_eta)
        CALL json%add('input.wfreq_control.n_secant_maxiter',n_secant_maxiter)
        CALL json%add('input.wfreq_control.trev_secant',trev_secant)
        CALL json%add('input.wfreq_control.l_enable_lanczos',l_enable_lanczos)
        CALL json%add('input.wfreq_control.l_enable_gwetot',l_enable_gwetot)
        CALL json%add('input.wfreq_control.o_restart_time',o_restart_time)
        CALL json%add('input.wfreq_control.ecut_spectralf',ecut_spectralf)
        CALL json%add('input.wfreq_control.n_spectralf',n_spectralf)
        !
     ENDIF
     !
     IF ( ANY(driver(:)==4) ) THEN
        !
        CALL json%add('input.westpp_control.westpp_calculation',TRIM(westpp_calculation))
        CALL json%add('input.westpp_control.westpp_range',westpp_range)
        CALL json%add('input.westpp_control.westpp_format',TRIM(westpp_format))
        CALL json%add('input.westpp_control.westpp_sign',westpp_sign)
        CALL json%add('input.westpp_control.westpp_n_pdep_eigen_to_use',westpp_n_pdep_eigen_to_use)
        CALL json%add('input.westpp_control.westpp_r0',westpp_r0)
        CALL json%add('input.westpp_control.westpp_nr',westpp_nr)
        CALL json%add('input.westpp_control.westpp_rmax',westpp_rmax)
        CALL json%add('input.westpp_control.westpp_epsinfty',westpp_epsinfty)
        !
     ENDIF
     !
  ENDIF
  !
END SUBROUTINE
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SUBROUTINE fetch_input1( num_drivers, driver, verbose )
  !
  USE west_version, ONLY : start_forpy, end_forpy
  USE io_push,      ONLY : io_push_title,io_push_value,io_push_bar,io_push_es0,io_push_c512 
  USE forpy_mod,    ONLY: call_py, call_py_noret, import_py, module_py
  USE forpy_mod,    ONLY: tuple, tuple_create 
  USE forpy_mod,    ONLY: dict, dict_create 
  USE forpy_mod,    ONLY: list, list_create 
  USE forpy_mod,    ONLY: object, cast
  USE forpy_mod,    ONLY : exception_matches, KeyError, err_clear, err_print 
  USE westcom
  USE io_files,         ONLY : tmp_dir, prefix
  USE io_global,        ONLY : stdout
  USE mp,               ONLY : mp_bcast
  USE mp_world,         ONLY : mpime,root,world_comm
  USE mp_global,        ONLY : nimage
  USE gvect,            ONLY : ecutrho
  USE start_k,          ONLY : nk1, nk2, nk3
  USE control_flags,    ONLY : gamma_only
  USE json_module,      ONLY : json_file

  !
  IMPLICIT NONE 
  !
  ! I/O
  !
  INTEGER, INTENT(IN) :: num_drivers
  INTEGER, INTENT(IN) :: driver(num_drivers)
  LOGICAL, INTENT(IN) :: verbose
  !
  INTEGER :: IERR
  TYPE(tuple) :: args
  TYPE(dict) :: kwargs
  TYPE(module_py) :: pymod
  TYPE(object) :: return_obj, tmp_obj
  TYPE(dict) :: return_dict
  TYPE(list) :: tmp_list
  INTEGER :: list_len
  INTEGER :: i
  INTEGER :: nq
  INTEGER :: numsp 
  CHARACTER(LEN=512), EXTERNAL :: trimcheck
  CHARACTER(LEN=:),ALLOCATABLE :: cvalue
  TYPE(json_file) :: json
  INTEGER :: iunit
  ! 
  CALL start_clock('fetch_input')
  !
  IF ( mpime==root ) THEN 
     !
     !CALL start_forpy()
     ! 
     IERR = import_py(pymod, "fetch_input")
     !
     IF ( ANY(driver(:)==1) ) THEN 
        !  
        IERR = tuple_create(args, 1)
        IERR = args%setitem(0, TRIM(ADJUSTL(main_input_file)) )
        IERR = dict_create(kwargs)
        !
        IERR = call_py(return_obj, pymod, "read_input_west", args, kwargs)
        IERR = cast(return_dict, return_obj)
        !
        CALL args%destroy
        CALL kwargs%destroy
        CALL return_obj%destroy
        !
        IERR = return_dict%getitem(cvalue, "qe_prefix"); qe_prefix = TRIM(ADJUSTL(cvalue))
        IERR = return_dict%getitem(cvalue, "west_prefix"); west_prefix = TRIM(ADJUSTL(cvalue))
        IERR = return_dict%getitem(cvalue, "outdir"); outdir = TRIM(ADJUSTL(cvalue))
        !
        CALL return_dict%destroy
        !
     ENDIF
     !
     IF ( ANY(driver(:)==2) ) THEN
        !
        IF ( gamma_only ) THEN
           nq = 1 
        ELSE
           nq = nk1*nk2*nk3
        ENDIF
        !  
        IERR = tuple_create(args, 2)
        IERR = args%setitem(0, TRIM(ADJUSTL(main_input_file)) )
        IERR = args%setitem(1, nq )
        IERR = dict_create(kwargs)
        !
        IERR = call_py(return_obj, pymod, "read_wstat_control", args, kwargs)
        IERR = cast(return_dict, return_obj)
        !
        CALL args%destroy
        CALL kwargs%destroy
        CALL return_obj%destroy
        !
        IERR = return_dict%getitem(cvalue, "wstat_calculation"); wstat_calculation = TRIM(ADJUSTL(cvalue))
        IERR = return_dict%getitem(n_pdep_eigen, "n_pdep_eigen")
        IERR = return_dict%getitem(n_pdep_times, "n_pdep_times")
        IERR = return_dict%getitem(n_pdep_maxiter, "n_pdep_maxiter")
        IERR = return_dict%getitem(n_dfpt_maxiter, "n_dfpt_maxiter")
        IERR = return_dict%getitem(n_pdep_read_from_file, "n_pdep_read_from_file")
        IERR = return_dict%getitem(trev_pdep, "trev_pdep")
        IERR = return_dict%getitem(trev_pdep_rel, "trev_pdep_rel")
        IERR = return_dict%getitem(tr2_dfpt, "tr2_dfpt")
        IERR = return_dict%getitem(l_kinetic_only, "l_kinetic_only")
        IERR = return_dict%getitem(l_minimize_exx_if_active, "l_minimize_exx_if_active")
        IERR = return_dict%getitem(l_use_ecutrho, "l_use_ecutrho")
        IERR = return_dict%getitem(tmp_obj, "qlist")
        IERR = cast(tmp_list,tmp_obj)
        IERR = tmp_list%len(list_len)
        IF( ALLOCATED(qlist) ) DEALLOCATE(qlist)
        ALLOCATE(qlist(list_len))
        DO i = 0, list_len-1 ! Python indices start at 0
           IERR = tmp_list%getitem(qlist(i+1), i) ! Fortran indices start at 1 
        ENDDO
        !
        CALL return_dict%destroy
        CALL tmp_obj%destroy
        CALL tmp_list%destroy
        !
     ENDIF
     !
     CALL pymod%destroy
     !
     IERR = import_py(pymod, "sys")
     IERR = pymod%getattribute(return_obj, "stdout")
     IERR = call_py_noret(return_obj, "flush")
     !
     CALL pymod%destroy
     CALL return_obj%destroy
     !CALL end_forpy()
     !
  ENDIF
  !
  ! BCAST & CHECKS
  !
  IF ( ANY(driver(:)==1) ) THEN
     !
     CALL mp_bcast(qe_prefix,root,world_comm); prefix=qe_prefix
     CALL mp_bcast(west_prefix,root,world_comm)
     CALL mp_bcast(outdir,root,world_comm); tmp_dir = trimcheck (outdir)
     !
  ENDIF
  !
  IF ( ANY(driver(:)==2) ) THEN
     !
     CALL mp_bcast(wstat_calculation,root,world_comm)
     CALL mp_bcast(n_pdep_eigen,root,world_comm)
     CALL mp_bcast(n_pdep_times,root,world_comm)
     CALL mp_bcast(n_pdep_maxiter,root,world_comm)
     CALL mp_bcast(n_dfpt_maxiter,root,world_comm)
     CALL mp_bcast(n_pdep_read_from_file,root,world_comm)
     CALL mp_bcast(trev_pdep,root,world_comm)
     CALL mp_bcast(trev_pdep_rel,root,world_comm)
     CALL mp_bcast(tr2_dfpt,root,world_comm)
     CALL mp_bcast(l_kinetic_only,root,world_comm)
     CALL mp_bcast(l_minimize_exx_if_active,root,world_comm)
     CALL mp_bcast(l_use_ecutrho,root,world_comm)
     IF(mpime == root) nq = SIZE(qlist)
     CALL mp_bcast(nq,root,world_comm)
     IF(mpime /= root) THEN 
        IF( ALLOCATED(qlist) ) DEALLOCATE(qlist)
        ALLOCATE(qlist(nq))
     ENDIF  
     CALL mp_bcast(qlist,root,world_comm)
     !
     ! CHECKS 
     !
     SELECT CASE(wstat_calculation) 
     CASE('r','R','s','S')
     CASE DEFAULT
        CALL errore('fetch_input','Err: wstat_calculation /= S or R',1)
     END SELECT
     !
     IF( n_pdep_times < 2 ) CALL errore('fetch_input','Err: n_pdep_times<2',1) 
     IF( n_pdep_eigen < 1 ) CALL errore('fetch_input','Err: n_pdep_eigen<1',1)
     IF( n_pdep_eigen*n_pdep_times < nimage ) CALL errore('fetch_input','Err: n_pdep_eigen*n_pdep_times<nimage',1) 
     IF( n_pdep_maxiter < 1 ) CALL errore('fetch_input','Err: n_pdep_maxiter<1',1) 
     IF( n_dfpt_maxiter < 1 ) CALL errore('fetch_input','Err: n_dfpt_maxiter<1',1) 
     IF( n_pdep_read_from_file < 0 ) CALL errore('fetch_input','Err: n_pdep_read_from_file<0',1) 
     IF( n_pdep_read_from_file > n_pdep_eigen ) CALL errore('fetch_input','Err: n_pdep_read_from_file>n_pdep_eigen',1) 
     IF(tr2_dfpt<=0._DP) CALL errore('fetch_input','Err: tr2_dfpt<0.',1)
     IF(trev_pdep<=0._DP) CALL errore('fetch_input','Err: trev_pdep<0.',1)
     IF(trev_pdep_rel<=0._DP) CALL errore('fetch_input','Err: trev_pdep_rel<0.',1)
     IF(gamma_only) THEN
        IF (SIZE(qlist)/=1) CALL errore('fetch_input','Err: SIZE(qlist)/=1.',1)
     ELSE 
        IF (SIZE(qlist)>nk1*nk2*nk3) CALL errore('fetch_input','Err: SIZE(qlist)>nk1*nk2*nk3.',1)
     ENDIF
     !
  ENDIF
!  OPEN(1000+mpime)
!  WRITE(1000+mpime,*) driver, qe_prefix, west_prefix, outdir
!  CLOSE(1000+mpime)
  !
  ! REPORT
  !
  IF ( .TRUE. ) THEN
     !
     IF ( ANY(driver(:)==1) ) THEN
        !
        ! REPORT
        !
        CALL io_push_title("I/O Summary : input_west")
        !
        numsp = 14
        CALL io_push_c512('qe_prefix',qe_prefix,numsp)
        CALL io_push_c512('west_prefix',west_prefix,numsp)
        CALL io_push_c512('outdir',outdir,numsp)
        !
        CALL io_push_bar()
        !
     ENDIF
     !
     IF ( ANY(driver(:)==2) ) THEN
        !
        ! REPORT
        !
        CALL io_push_title('I/O Summary : wstat_control')
        !
        numsp=30
        CALL io_push_value('wstat_calculation',wstat_calculation,numsp)
        CALL io_push_value('n_pdep_eigen',n_pdep_eigen,numsp)
        CALL io_push_value('n_pdep_times',n_pdep_times,numsp)
        CALL io_push_value('n_pdep_maxiter',n_pdep_maxiter,numsp)
        CALL io_push_value('n_dfpt_maxiter',n_dfpt_maxiter,numsp)
        CALL io_push_value('n_pdep_read_from_file',n_pdep_read_from_file,numsp)
        CALL io_push_es0('trev_pdep',trev_pdep,numsp)
        CALL io_push_es0('trev_pdep_rel',trev_pdep_rel,numsp)
        CALL io_push_es0('tr2_dfpt',tr2_dfpt,numsp)
        CALL io_push_value('l_kinetic_only',l_kinetic_only,numsp)
        CALL io_push_value('l_minimize_exx_if_active',l_minimize_exx_if_active,numsp)
        CALL io_push_value('l_use_ecutrho',l_use_ecutrho,numsp)
        DO i = 1, SIZE(qlist) 
           CALL io_push_value('qlist',qlist(i),numsp)
        ENDDO
        !
        CALL io_push_bar()
        !
     ENDIF
     !
     IF ( ANY(driver(:)==3) ) THEN
        !
        ! REPORT
        !
        CALL io_push_title('I/O Summary : wfreq_control')
        !
        numsp=40
        CALL io_push_value('wfreq_calculation',wfreq_calculation,numsp)
        CALL io_push_value('n_pdep_eigen_to_use',n_pdep_eigen_to_use,numsp)
        CALL io_push_value('qp_bandrange(1)',qp_bandrange(1),numsp)
        CALL io_push_value('qp_bandrange(2)',qp_bandrange(2),numsp)
        CALL io_push_value('macropol_calculation',macropol_calculation,numsp)
        CALL io_push_value('n_lanczos',n_lanczos,numsp)
        CALL io_push_value('n_imfreq',n_imfreq,numsp)
        CALL io_push_value('n_refreq',n_refreq,numsp)
        CALL io_push_value('ecut_imfreq [Ry]',ecut_imfreq,numsp)
        CALL io_push_value('ecut_refreq [Ry]',ecut_refreq,numsp)
        CALL io_push_value('wfreq_eta [Ry]',wfreq_eta,numsp)
        CALL io_push_value('n_secant_maxiter',n_secant_maxiter,numsp)
        CALL io_push_value('trev_secant [Ry]',trev_secant,numsp)
        CALL io_push_value('l_enable_lanczos',l_enable_lanczos,numsp)
        CALL io_push_value('l_enable_gwetot',l_enable_gwetot,numsp)
        CALL io_push_value('o_restart_time [min]',o_restart_time,numsp)
        CALL io_push_value('ecut_spectralf(1) [Ry]',ecut_spectralf(1),numsp)
        CALL io_push_value('ecut_spectralf(2) [Ry]',ecut_spectralf(2),numsp)
        CALL io_push_value('n_spectralf',n_spectralf,numsp)
        !
        CALL io_push_bar()
        !
     ENDIF
     !
     IF ( ANY(driver(:)==4) ) THEN
        !
        ! REPORT
        !
        CALL io_push_title('I/O Summary : westpp_control')
        !
        numsp=40
        CALL io_push_value('westpp_calculation',westpp_calculation,numsp)
        CALL io_push_value('westpp_range(1)',westpp_range(1),numsp)
        CALL io_push_value('westpp_range(2)',westpp_range(2),numsp)
        CALL io_push_value('westpp_format',westpp_format,numsp)
        CALL io_push_value('westpp_sign',westpp_sign,numsp)
        CALL io_push_value('westpp_n_pdep_eigen_to_use',westpp_n_pdep_eigen_to_use,numsp)
        CALL io_push_value('westpp_r0(1)',westpp_r0(1),numsp)
        CALL io_push_value('westpp_r0(2)',westpp_r0(2),numsp)
        CALL io_push_value('westpp_r0(3)',westpp_r0(3),numsp)
        CALL io_push_value('westpp_nr',westpp_nr,numsp)
        CALL io_push_value('westpp_rmax',westpp_rmax,numsp)
        CALL io_push_value('westpp_epsinfty',westpp_epsinfty,numsp)
        !
        CALL io_push_bar()
        !
     ENDIF
     !
     IF( mpime == root ) THEN
        !
        CALL json%initialize()
        CALL json%load_file(filename=TRIM(logfile))
        !
        CALL add_intput_parameters_to_json_file( num_drivers, driver, json )
        ! 
        OPEN( NEWUNIT=iunit, FILE=TRIM(logfile) )
        CALL json%print_file( iunit )
        CLOSE( iunit )
        CALL json%destroy()
        !
     ENDIF
     !
  ENDIF
  !
  CALL stop_clock('fetch_input')
  !
END SUBROUTINE