!
! Copyright (C) 2002-2020 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!---------------------------------------------
! TB
! included gate related stuff, search 'TB'
!---------------------------------------------
!
!----------------------------------------------------------------------------
MODULE read_namelists_module
  !----------------------------------------------------------------------------
  !! This module handles the reading of input namelists.  
  !! Written by Carlo Cavazzoni, with many additions.
  !  --------------------------------------------------
  !
  USE kinds,     ONLY : DP
  USE input_parameters
  !
  IMPLICIT NONE
  !
  SAVE
  !
  PRIVATE
  !
  REAL(DP), PARAMETER :: sm_not_set = -10000.0_DP
  !
  REAL(DP), PARAMETER :: fcp_not_set = 1.0E+99_DP
  !
  REAL(DP), PARAMETER :: gcscf_not_set = 1.0E+99_DP
  !
  PUBLIC :: read_namelists, sm_not_set, fcp_not_set, gcscf_not_set
  PUBLIC :: check_namelist_read ! made public upon request of A.Jay
  ! FIXME: should the following ones be public?
  PUBLIC :: control_defaults, system_defaults, &
       electrons_defaults, wannier_ac_defaults, ions_defaults, &
       cell_defaults, press_ai_defaults, wannier_defaults, control_bcast,&
       system_bcast, electrons_bcast, ions_bcast, cell_bcast, &
       press_ai_bcast, wannier_bcast, wannier_ac_bcast, control_checkin, &
       system_checkin, electrons_checkin, ions_checkin, cell_checkin, &
       wannier_checkin, wannier_ac_checkin, fixval
  !
  !  ... end of module-scope declarations
  !
  !  ----------------------------------------------
  !
  CONTAINS
     !
     !
     !-----------------------------------------------------------------------
     SUBROUTINE control_defaults( prog )
       !-----------------------------------------------------------------------
       !! Variables initialization for Namelist CONTROL.
       !
       IMPLICIT NONE
       !
       CHARACTER(LEN=2) :: prog
       !! specify the calling program
       !
       CHARACTER(LEN=20) ::    temp_string 
       !
       !
       IF ( prog == 'PW' ) THEN
          title = ' '
          calculation = 'scf'
       ELSE
          title = 'MD Simulation'
          calculation = 'cp'
       END IF

       verbosity = 'default'
       IF( prog == 'PW' ) restart_mode = 'from_scratch'
       IF( prog == 'CP' ) restart_mode = 'restart'
       nstep  = 50
       IF( prog == 'PW' ) iprint = 100000
       IF( prog == 'CP' ) iprint = 10
       IF( prog == 'PW' ) isave = 0
       IF( prog == 'CP' ) isave = 100
       !
       tstress = .FALSE.
       tprnfor = .FALSE.
       tabps = .FALSE.
       !
       IF( prog == 'PW' ) dt  = 20.0_DP
       IF( prog == 'CP' ) dt  =  1.0_DP
       !

       ndr = 50
       ndw = 50
       !
       ! ... use the path specified as outdir and the filename prefix
       ! ... to store output data
       !
       CALL get_environment_variable( 'ESPRESSO_TMPDIR', outdir )
       IF ( TRIM( outdir ) == ' ' ) outdir = './'
       IF( prog == 'PW' ) prefix = 'pwscf'
       IF( prog == 'CP' ) prefix = 'cp'
       !
       ! ... directory containing the pseudopotentials
       !
       CALL get_environment_variable( 'ESPRESSO_PSEUDO', pseudo_dir )
       IF ( TRIM( pseudo_dir ) == ' ') THEN
          CALL get_environment_variable( 'HOME', pseudo_dir )
          pseudo_dir = TRIM( pseudo_dir ) // '/espresso/pseudo/'
       END IF
       !
       ! ... max number of md steps added to the xml file. Needs to be limited for very long 
       !     md simulations 
       CALL get_environment_variable('MAX_XML_STEPS', temp_string) 
            IF ( TRIM(temp_string) .NE.  ' ')  READ(temp_string, *) max_xml_steps 
       refg          = 0.05_DP
       max_seconds   = 1.E+7_DP
       ekin_conv_thr = 1.E-6_DP
       etot_conv_thr = 1.E-4_DP
       forc_conv_thr = 1.E-3_DP
       disk_io  = 'default'
       dipfield = .FALSE.
       gate     = .FALSE. !TB
       twochem  = .FALSE.
       lberry   = .FALSE.
       gdir     = 0
       nppstr   = 0
       wf_collect = .TRUE.
       lelfield = .FALSE.
       lorbm = .FALSE.
       nberrycyc  = 1
       lecrpa   = .FALSE.   
       lfcp = .FALSE.
       tqmmm = .FALSE.
       trism = .FALSE.
       !
       saverho = .TRUE.
       memory = 'default'
       !
       CALL get_environment_variable( 'QEXML', input_xml_schema_file )
       !
       RETURN
       !
     END SUBROUTINE
     !
     !
     !-----------------------------------------------------------------------
     SUBROUTINE system_defaults( prog )
       !-----------------------------------------------------------------------
       !! Variables initialization for Namelist SYSTEM.
       !
       IMPLICIT NONE
       !
       CHARACTER(LEN=2) :: prog
       !! specify the calling program
       !
       !
       ibrav  = -1
       celldm = (/ 0.0_DP, 0.0_DP, 0.0_DP, 0.0_DP, 0.0_DP, 0.0_DP /)
       a = 0.0_DP
       b = 0.0_DP
       c = 0.0_DP
       cosab = 0.0_DP
       cosac = 0.0_DP
       cosbc = 0.0_DP
       nat    = 0
       ntyp   = 0
       nbnd   = 0
       nbnd_cond = 0
       tot_charge = 0.0_DP
       tot_magnetization = -10000
       ecutwfc = 0.0_DP
       ecutrho = 0.0_DP
       nr1  = 0
       nr2  = 0
       nr3  = 0
       nr1s = 0
       nr2s = 0
       nr3s = 0
       nr1b = 0
       nr2b = 0
       nr3b = 0
       occupations = 'fixed'
       smearing = 'gaussian'
       degauss = 0.0_DP
       nelec_cond=0.0_DP
       degauss_cond =0.0_DP
       nspin = 1
       nosym = .FALSE.
       nosym_evc = .FALSE.
       force_symmorphic = .FALSE.
       use_all_frac = .FALSE.
       noinv = .FALSE.
       ecfixed = 0.0_DP
       qcutz   = 0.0_DP
       q2sigma = 0.01_DP
       input_dft = 'none'
       ecutfock  = -1.0_DP
       starting_charge = 0.0_DP
!
! ... set starting_magnetization to an invalid value:
! ... in PW starting_magnetization MUST be set for at least one atomic type
! ... (unless the magnetization is set in other ways)
! ... in CP starting_magnetization MUST REMAIN UNSET
!
       starting_magnetization = sm_not_set

       IF ( prog == 'PW' ) THEN
          starting_ns_eigenvalue = -1.0_DP
          Hubbard_projectors = 'atomic'
       END IF
       !
       ! .. DFT + Hubbard
       !
       ! We still keep these variables in the input to raise 
       ! an error message if users try to use them in the SYSTEM namelist. 
       U_projection_type = ''  ! obsolete
       Hubbard_parameters = '' ! obsolete
       Hubbard_U = 0.0_DP      ! moved to the HUBBARD card
       Hubbard_U_back = 0.0_DP ! replaced by Hubbard_U2 and moved to the HUBBARD card
       Hubbard_V = 0.0_DP      ! moved to the HUBBARD card
       Hubbard_J0 = 0.0_DP     ! moved to the HUBBARD card
       Hubbard_J = 0.0_DP      ! moved to the HUBBARD card
       lda_plus_u = .FALSE.    ! automatically set in the HUBBARD card 
       lda_plus_u_kind = -1    ! automatically set in the HUBBARD card
       Hubbard_alpha = 0.0_DP
       Hubbard_alpha_back = 0.0_DP
       Hubbard_beta = 0.0_DP
       Hubbard_occ = -1.0_DP
       reserv = .false.
       reserv_back = .false.
       backall = .false.
       hub_pot_fix = .false.
       step_pen=.false.
       A_pen=0.0_DP
       sigma_pen=0.01_DP
       alpha_pen=0.0_DP
       dmft = .FALSE.
       dmft_prefix = prefix
       !
       ! ... EXX
       !
       ace=.TRUE.
       n_proj = 0    
       localization_thr = 0.0_dp
       scdm=.FALSE.
       scdmden=1.0d0
       scdmgrd=1.0d0
       nscdm=1
       !
       ! ... electric fields
       !
       edir = 1
       emaxpos = 0.5_DP
       eopreg = 0.1_DP
       eamp = 0.0_DP
       ! TB gate related variables
       zgate = 0.5
       relaxz = .false.
       block = .false.
       block_1 = 0.45
       block_2 = 0.55
       block_height = 0.0
       !
       !  ... postprocessing of DOS & phonons & el-ph
       !
       la2F = .FALSE.
       !
       ! ... non collinear program variables
       !
       lspinorb = .FALSE.
       lforcet = .FALSE.
       starting_spin_angle=.FALSE.
       noncolin = .FALSE.
       lambda = 1.0_DP
       constrained_magnetization= 'none'
       fixed_magnetization = 0.0_DP
       B_field = 0.0_DP
       angle1 = 0.0_DP
       angle2 = 0.0_DP
       report =-1
       !
       no_t_rev = .FALSE.
       !
       assume_isolated = 'none'
       !
       one_atom_occupations=.FALSE.
       !
       real_space = .false.
       !
       ! ... DFT-D, Tkatchenko-Scheffler, XDM, MBD
       !
       vdw_corr    = 'none'
       london      = .false.
       london_s6   = 0.75_DP
       london_rcut = 200.00_DP
       london_c6   = -1.0_DP
       london_rvdw = -1.0_DP
       ts_vdw          = .FALSE.
       mbd_vdw          = .FALSE.
       ts_vdw_isolated = .FALSE.
       ts_vdw_econv_thr = 1.E-6_DP
       xdm = .FALSE.
       xdm_a1 = 0.0_DP
       xdm_a2 = 0.0_DP
       dftd3_version = 3
       dftd3_threebody = .TRUE.
       !
       ! ... ESM
       !
       esm_bc='pbc'
       esm_efield=0.0_DP
       esm_w=0.0_DP
       esm_a=0.0_DP
       esm_zb=-2.0_DP
       esm_nfit=4
       esm_debug=.FALSE.
       esm_debug_gpmax=0
       !
       ! ... GC-SCF
       !
       lgcscf = .FALSE.
       gcscf_ignore_mun = .FALSE.
       gcscf_mu = gcscf_not_set
       gcscf_conv_thr = 1.0E-2_DP
       gcscf_gk = 0.4_DP
       gcscf_gh = 1.5_DP
       gcscf_beta = 0.05_DP
       !
       ! ... Wyckoff
       !
       space_group=0
       uniqueb = .FALSE.
       origin_choice = 1
       rhombohedral = .TRUE.
       !
       !
       ! ... Extffield
       !
       nextffield = 0
       !
       RETURN
       !
     END SUBROUTINE
     !
     !
     !-----------------------------------------------------------------------
     SUBROUTINE electrons_defaults( prog )
       !-----------------------------------------------------------------------
       !! Variables initialization for Namelist ELECTRONS.
       !
       IMPLICIT NONE
       !
       CHARACTER(LEN=2) :: prog
       !! specify the calling program
       !
       !
       emass = 400.0_DP
       emass_cutoff = 2.5_DP
       orthogonalization = 'ortho'
       ortho_eps = 1.E-9_DP
       ortho_max = 300
       electron_maxstep = 100
       exx_maxstep = 100
       scf_must_converge = .true.
       !
       ! ... ( 'sd' | 'cg' | 'damp' | 'verlet' | 'none' | 'diis' | 'cp-bo' )
       !
       electron_dynamics = 'none'
       electron_damping = 0.1_DP
       !
       ! ... ( 'zero' | 'default' )
       !
       electron_velocities = 'default'
       !
       ! ... ( 'nose' | 'not_controlled' | 'rescaling')
       !
       electron_temperature = 'not_controlled'
       ekincw = 0.001_DP
       fnosee = 1.0_DP
       ampre  = 0.0_DP
       grease = 1.0_DP
       conv_thr = 1.E-6_DP
       diis_size = 4
       diis_nreset = 3
       diis_hcut = 1.0_DP
       diis_wthr = 0.0_DP
       diis_delt = 0.0_DP
       diis_maxstep = 100
       diis_rot = .FALSE.
       diis_fthr = 0.0_DP
       diis_temp = 0.0_DP
       diis_achmix = 0.0_DP
       diis_g0chmix = 0.0_DP
       diis_g1chmix = 0.0_DP
       diis_nchmix = 3
       diis_nrot = 3
       diis_rothr  = 0.0_DP
       diis_ethr   = 0.0_DP
       diis_chguess = .FALSE.
       mixing_mode = 'plain'
       mixing_fixed_ns = 0
       mixing_beta = -1.0_DP
       mixing_ndim = 8
       diagonalization = 'david'
       diago_thr_init = 0.0_DP
       diago_cg_maxiter = 20
       diago_ppcg_maxiter = 20
       diago_david_ndim = 2
       diago_rmm_ndim = 4
       diago_rmm_conv = .FALSE.
       diago_gs_nblock = 16
       diago_full_acc = .FALSE.
       !
       sic = 'none'
       sic_epsilon = 0.0_DP
       sic_alpha = 0.0_DP
       force_pairing = .false.
       pol_type = 'none'
       sic_gamma = 0.0_DP
       sic_energy = .false.
       sci_vb = 0.0_DP
       sci_cb = 0.0_DP
       !
       fermi_energy = 0.0_DP
       n_inner = 2
       niter_cold_restart=1
       lambda_cold=0.03_DP
       rotation_dynamics = "line-minimization"
       occupation_dynamics = "line-minimization"
       rotmass = 0.0_DP
       occmass = 0.0_DP
       rotation_damping = 0.0_DP
       occupation_damping = 0.0_DP
       !
       tcg     = .FALSE.
       maxiter = 100
       passop  = 0.3_DP
       niter_cg_restart = 20
       etresh  = 1.E-6_DP
       pre_state = .FALSE.
       !
       epol   = 3
       efield = 0.0_DP
       epol2  = 3
       efield2 = 0.0_DP
       efield_cart(1)=0.d0
       efield_cart(2)=0.d0
       efield_cart(3)=0.d0
       efield_phase='none'
       !
       occupation_constraints = .false.
       !
       adaptive_thr   =  .false.
       conv_thr_init  =  0.1E-2_DP
       conv_thr_multi =  0.1_DP
       !
       ! ... CP-BO ...
       tcpbo = .false.
       emass_emin = 200.0_DP
       emass_cutoff_emin = 6.0_DP
       electron_damping_emin = 0.35_DP
       dt_emin = 4.0_DP
       !
       RETURN
       !
     END SUBROUTINE
     !
     !
     !----------------------------------------------------------------------
     SUBROUTINE wannier_ac_defaults( prog )
       !----------------------------------------------------------------------
       !! Variables initialization for Namelist WANNIER_AC.
       !
       IMPLICIT NONE
       !
       CHARACTER(LEN=2) :: prog
       !! specify the calling program
       !
       !
       plot_wannier = .FALSE.
       use_energy_int = .FALSE.
       print_wannier_coeff = .FALSE.
       nwan = 0
       constrain_pot = 0.d0
       plot_wan_num = 0
       plot_wan_spin = 1
       !
       RETURN
       !
     END SUBROUTINE
     !
     !
     !-----------------------------------------------------------------------
     SUBROUTINE ions_defaults( prog )
       !-----------------------------------------------------------------------
       !! Variables initialization for Namelist IONS.
       !
       IMPLICIT NONE
       !
       CHARACTER(LEN=2) :: prog
       !! specify the calling program
       !
       ! ... ( 'sd' | 'cg' | 'damp' | 'verlet' | 'none' | 'bfgs' | 'beeman' )
       !
       ion_dynamics = 'none'
       ion_radius   = 0.5_DP
       ion_damping  = 0.1_DP
       !
       ! ... ( 'default' | 'from_input' )
       !
       ion_positions = 'default'
       !
       ! ... ( 'zero' | 'default' | 'from_input' )
       !
       ion_velocities = 'default'
       !
       ! ... ( 'nose' | 'not_controlled' | 'rescaling' | 'berendsen' |
       !       'andersen' | 'initial' )
       !
       ion_temperature = 'not_controlled'
       !
       tempw       = 300.0_DP
       fnosep      = -1.0_DP
       fnosep(1)   = 1.0_DP
       nhpcl       = 0
       nhptyp      = 0
       ndega       = 0
       tranp       = .FALSE.
       amprp       = 0.0_DP
       greasp      = 1.0_DP
       tolp        = 100.0_DP
       ion_nstepe  = 1
       ion_maxstep = 100
       delta_t     = 1.0_DP
       nraise      = 1
       !
       refold_pos       = .FALSE.
       remove_rigid_rot = .FALSE.
       !
       upscale           = 100.0_DP
       pot_extrapolation = 'atomic'
       wfc_extrapolation = 'none'
       !
       ! ... BFGS defaults
       !
       bfgs_ndim        = 1
       trust_radius_max = 0.8_DP   ! bohr
       trust_radius_min = 1.E-4_DP ! bohr
       trust_radius_ini = 0.5_DP   ! bohr
       w_1              = 0.01_DP
       w_2              = 0.50_DP
       !
       ! FIRE minimization defaults 
       !
       fire_nmin = 5 ! minimum number of steps P > 0 before dt increas
       fire_f_inc = 1.1_DP ! factor for time step increase
       fire_f_dec = 0.5_DP ! factor for time step decrease 
       fire_alpha_init = 0.20_DP ! initial value of mixing factor
       fire_falpha = 0.99_DP ! modification of the mixing factor
       fire_dtmax = 10.0_DP ! factor for calculating dtmax 
       RETURN
       !
     END SUBROUTINE
     !
     !
     !-----------------------------------------------------------------------
     SUBROUTINE cell_defaults( prog )
       !-----------------------------------------------------------------------
       !! Variables initialization for Namelist CELL.
       !
       IMPLICIT NONE
       !
       CHARACTER(LEN=2) :: prog
       !! specify the calling program
       !
       !
       cell_parameters = 'default'
       !
       ! ... ( 'sd' | 'pr' | 'none' | 'w' | 'damp-pr' | 'damp-w' | 'bfgs' )
       !
       cell_dynamics = 'none'
       !
       ! ... ( 'zero' | 'default' )
       !
       cell_velocities = 'default'
       press = 0.0_DP
       wmass = 0.0_DP
       !
       ! ... ( 'nose' | 'not_controlled' | 'rescaling' )
       !
       cell_temperature = 'not_controlled'
       temph = 0.0_DP
       fnoseh = 1.0_DP
       greash = 1.0_DP
       !
       ! ... ('all'* | 'volume' | 'x' | 'y' | 'z' | 'xy' | 'xz' | 'yz' | 'xyz' )
       !
       cell_dofree = 'all'
       cell_factor = 0.0_DP
       cell_nstepe = 1
       cell_damping = 0.1_DP
       press_conv_thr = 0.5_DP
       treinit_gvecs = .FALSE.
       !
       RETURN
       !
     END SUBROUTINE
     !
     !
     !----------------------------------------------------------------------
     SUBROUTINE press_ai_defaults( prog )
       !---------------------------------------------------------------------
       !! Variables initialization for Namelist PRESS_AI.
       !
       IMPLICIT NONE
       !
       CHARACTER(LEN=2) :: prog
       !! specify the calling program
       !
       abivol = .false.
       abisur = .false.
       pvar = .false.
       fill_vac = .false.
       cntr = .false.
       scale_at = .false.
       t_gauss = .false.
       jellium = .false.

       P_ext = 0.0_DP
       P_in = 0.0_DP
       P_fin = 0.0_DP
       Surf_t = 0.0_DP
       rho_thr = 0.0_DP
       dthr = 0.0_DP
       step_rad = 0.0_DP
       delta_eps = 0.0_DP
       delta_sigma = 0.0_DP
       R_j = 0.0_DP
       h_j = 0.0_DP

       n_cntr = 0
       axis = 3
       !
       RETURN
       !
     END SUBROUTINE
     !
     !
     !-----------------------------------------------------------------------
     SUBROUTINE wannier_defaults( prog )
       !-----------------------------------------------------------------------
       !! Variables initialization for Namelist WANNIER.
       !
       IMPLICIT NONE
       !
       CHARACTER(LEN=2) :: prog
       !! specify the calling program
       !
       !
       wf_efield = .FALSE.
       wf_switch = .FALSE.
       !
       sw_len = 1
       !
       efx0 = 0.0_DP
       efy0 = 0.0_DP
       efz0 = 0.0_DP
       efx1 = 0.0_DP
       efy1 = 0.0_DP
       efz1 = 0.0_DP
       !
       wfsd = 1
       !
       wfdt        = 5.0_DP
       maxwfdt     = 0.30_DP
       wf_q        = 1500.0_DP
       wf_friction = 0.3_DP
!=======================================================================
!exx_wf related
       exx_neigh        =  60 
       vnbsp            =  0
       exx_poisson_eps  =  1.E-6_DP
       exx_dis_cutoff   =  8.0_DP
       exx_ps_rcut_self =  6.0_DP
       exx_ps_rcut_pair =  5.0_DP
       exx_me_rcut_self = 10.0_DP
       exx_me_rcut_pair =  7.0_DP
       exx_use_cube_domain = .false.
!=======================================================================
       !
       nit    = 10
       nsd    = 10
       nsteps = 20
       !
       tolw = 1.E-8_DP
       !
       adapt = .TRUE.
       !
       calwf  = 3
       nwf    = 0
       wffort = 40
       !
       writev = .FALSE.
       !
       RETURN
       !
     END SUBROUTINE
     !
     !
     !-----------------------------------------------------------------------
     SUBROUTINE fcp_defaults( prog, ions_are_set )
       !-----------------------------------------------------------------------
       !! Variables initialization for Namelist FCP.
       !
       IMPLICIT NONE
       !
       CHARACTER(LEN=2)    :: prog
       !! specify the calling program
       LOGICAL, INTENT(IN) :: ions_are_set
       !
       !
       fcp_mu = fcp_not_set
       !
       IF ( .NOT. ions_are_set ) THEN
          !
          ! ... ( 'none' | 'lm' | 'newton' | 'bfgs' | 'damp' | 'verlet' | 'velocity-verlet' )
          !
          fcp_dynamics = 'none'
          !
       END IF
       !
       fcp_conv_thr = 1.0E-2_DP
       fcp_ndiis    = 4
       fcp_rdiis    = 1.0_DP
       fcp_mass     = -1.0_DP  ! will initialize at iosys_fcp
       fcp_velocity = fcp_not_set
       !
       IF ( ions_are_set ) THEN
          !
          ! ... ( 'rescaling' | 'rescale-v' | 'rescale-T' | 'reduce-T' |
          !       'berendsen' | 'andersen' | 'initial' | 'not_controlled' )
          !
          fcp_temperature = ion_temperature
          fcp_tempw       = tempw
          fcp_tolp        = tolp
          fcp_delta_t     = delta_t
          fcp_nraise      = nraise
          !
       ELSE
          !
          ! ... ( 'not_controlled' | 'rescaling' | 'rescale-v' | 'rescale-T' |
          !       'reduce-T' | 'berendsen' | 'andersen' | 'initial' )
          !
          fcp_temperature = 'not_controlled'
          fcp_tempw       = 300.0_DP
          fcp_tolp        = 100.0_DP
          fcp_delta_t     = 1.0_DP
          fcp_nraise      = 1
          !
       END IF
       !
       freeze_all_atoms = .FALSE.
       !
       RETURN
       !
     END SUBROUTINE
     !
     !=----------------------------------------------------------------------=!
     !
     !  Variables initialization for Namelist RISM
     !
     !=----------------------------------------------------------------------=!
     !
     !-----------------------------------------------------------------------
     SUBROUTINE rism_defaults( prog )
       !-----------------------------------------------------------------------
       !
       IMPLICIT NONE
       !
       CHARACTER(LEN=2) :: prog   ! ... specify the calling program
       !
       !
       nsolv                  = 0
       !
       ! ... ( 'hnc' | 'kh' )
       !
       closure                = 'kh'
       tempv                  = 300.0_DP
       ecutsolv               = 0.0_DP
       !
       ! ... ( 'none' | 'uff' | 'clayff' | 'opls-aa' )
       !
       solute_lj              = 'uff'
       solute_epsilon         = -1.0_DP
       solute_sigma           = -1.0_DP
       rmax_lj                = 5.0_DP
       rmax1d                 = 1000.0_DP
       !
       ! ... ( 'zero' | 'file' | 'fix' )
       !
       starting1d             = 'zero'
       !
       ! ... ( 'zero' | 'file' )
       !
       starting3d             = 'zero'
       smear1d                = 2.0_DP
       smear3d                = 2.0_DP
       rism1d_maxstep         = 50000
       rism3d_maxstep         = 5000
       rism1d_conv_thr        = 1.0E-8_DP
       rism3d_conv_thr        = -1.0_DP  ! will initialize at iosys_3drism
       mdiis1d_size           = 20
       mdiis3d_size           = 10
       mdiis1d_step           = -1.0_DP  ! will initialize at iosys_1drism
       mdiis3d_step           = -1.0_DP  ! will initialize at iosys_3drism
       rism1d_bond_width      = 0.0_DP
       rism1d_dielectric      = -1.0_DP
       rism1d_molesize        = 2.0_DP
       rism1d_nproc           = 128
       rism1d_nproc_switch    = 16
       rism3d_conv_level      = -1.0_DP  ! will initialize at iosys_3drism
       rism3d_planar_average  = .FALSE.
       laue_nfit              = 4
       laue_expand_right      = -1.0_DP
       laue_expand_left       = -1.0_DP
       laue_starting_right    = 0.0_DP
       laue_starting_left     = 0.0_DP
       laue_buffer_right      = -1.0_DP  ! will initialize at iosys_3drism
       laue_buffer_right_solu = -1.0_DP  ! will initialize at iosys_3drism
       laue_buffer_right_solv = -1.0_DP  ! will initialize at iosys_3drism
       laue_buffer_left       = -1.0_DP  ! will initialize at iosys_3drism
       laue_buffer_left_solu  = -1.0_DP  ! will initialize at iosys_3drism
       laue_buffer_left_solv  = -1.0_DP  ! will initialize at iosys_3drism
       laue_both_hands        = .FALSE.
       !
       ! ... ( 'none' | 'average' | 'right' | 'left' )
       !
       laue_reference         = 'none'   ! will initialize at iosys_3drism
       !
       ! ... ( 'none' | 'auto' | 'manual' )
       !
       laue_wall              = 'auto'
       laue_wall_z            = 0.0_DP
       laue_wall_rho          = 0.01_DP
       laue_wall_epsilon      = 0.1_DP
       laue_wall_sigma        = 4.0_DP
       laue_wall_lj6          = .FALSE.
       !
       RETURN
       !
     END SUBROUTINE
     !
     !=----------------------------------------------------------------------=!
     !
     !  Broadcast variables values for Namelist CONTROL
     !
     !
     !-----------------------------------------------------------------------
     SUBROUTINE control_bcast()
       !-----------------------------------------------------------------------
       !! Broadcast variables values for Namelist CONTROL.
       !
       USE io_global, ONLY : ionode_id
       USE mp,        ONLY : mp_bcast
       USE mp_images, ONLY : intra_image_comm
       !
       IMPLICIT NONE
       !
       CALL mp_bcast( title,         ionode_id, intra_image_comm )
       CALL mp_bcast( calculation,   ionode_id, intra_image_comm )
       CALL mp_bcast( verbosity,     ionode_id, intra_image_comm )
       CALL mp_bcast( restart_mode,  ionode_id, intra_image_comm )
       CALL mp_bcast( nstep,         ionode_id, intra_image_comm )
       CALL mp_bcast( iprint,        ionode_id, intra_image_comm )
       CALL mp_bcast( isave,         ionode_id, intra_image_comm )
       CALL mp_bcast( tstress,       ionode_id, intra_image_comm )
       CALL mp_bcast( tprnfor,       ionode_id, intra_image_comm )
       CALL mp_bcast( tabps,         ionode_id, intra_image_comm )
       CALL mp_bcast( dt,            ionode_id, intra_image_comm )
       CALL mp_bcast( ndr,           ionode_id, intra_image_comm )
       CALL mp_bcast( ndw,           ionode_id, intra_image_comm )
       CALL mp_bcast( outdir,        ionode_id, intra_image_comm )
       CALL mp_bcast( wfcdir,        ionode_id, intra_image_comm )
       CALL mp_bcast( prefix,        ionode_id, intra_image_comm )
       CALL mp_bcast( max_seconds,   ionode_id, intra_image_comm )
       CALL mp_bcast( ekin_conv_thr, ionode_id, intra_image_comm )
       CALL mp_bcast( etot_conv_thr, ionode_id, intra_image_comm )
       CALL mp_bcast( forc_conv_thr, ionode_id, intra_image_comm )
       CALL mp_bcast( pseudo_dir,    ionode_id, intra_image_comm )
       CALL mp_bcast( refg,          ionode_id, intra_image_comm )
       CALL mp_bcast( disk_io,       ionode_id, intra_image_comm )
       CALL mp_bcast( tefield,       ionode_id, intra_image_comm )
       CALL mp_bcast( tefield2,      ionode_id, intra_image_comm )
       CALL mp_bcast( dipfield,      ionode_id, intra_image_comm )
       CALL mp_bcast( lberry,        ionode_id, intra_image_comm )
       CALL mp_bcast( gdir,          ionode_id, intra_image_comm )
       CALL mp_bcast( nppstr,        ionode_id, intra_image_comm )
       CALL mp_bcast( point_label_type,   ionode_id, intra_image_comm )
       CALL mp_bcast( wf_collect,    ionode_id, intra_image_comm )
       CALL mp_bcast( lelfield,      ionode_id, intra_image_comm )
       CALL mp_bcast( lorbm,         ionode_id, intra_image_comm )
       CALL mp_bcast( nberrycyc,     ionode_id, intra_image_comm )
       CALL mp_bcast( saverho,       ionode_id, intra_image_comm )
       CALL mp_bcast( lecrpa,        ionode_id, intra_image_comm )
       CALL mp_bcast( lfcp,          ionode_id, intra_image_comm )
       CALL mp_bcast( tqmmm,         ionode_id, intra_image_comm )
       CALL mp_bcast( trism,         ionode_id, intra_image_comm )
       CALL mp_bcast( vdw_table_name,ionode_id, intra_image_comm )
       CALL mp_bcast( memory,        ionode_id, intra_image_comm )
       CALL mp_bcast( input_xml_schema_file, ionode_id, intra_image_comm )
       CALL mp_bcast( gate,          ionode_id, intra_image_comm ) !TB
       CALL mp_bcast( twochem,       ionode_id, intra_image_comm )
       CALL mp_bcast( mbd_vdw,        ionode_id, intra_image_comm ) !GSz
       !
       RETURN
       !
     END SUBROUTINE
     !
     !
     !-----------------------------------------------------------------------
     SUBROUTINE system_bcast()
       !-----------------------------------------------------------------------
       !! Broadcast variables values for Namelist SYSTEM.
       !
       USE io_global, ONLY : ionode_id
       USE mp,        ONLY : mp_bcast
       USE mp_images, ONLY : intra_image_comm
       !
       IMPLICIT NONE
       !
       CALL mp_bcast( ibrav,             ionode_id, intra_image_comm )
       CALL mp_bcast( celldm,            ionode_id, intra_image_comm )
       CALL mp_bcast( a,                 ionode_id, intra_image_comm )
       CALL mp_bcast( b,                 ionode_id, intra_image_comm )
       CALL mp_bcast( c,                 ionode_id, intra_image_comm )
       CALL mp_bcast( cosab,             ionode_id, intra_image_comm )
       CALL mp_bcast( cosac,             ionode_id, intra_image_comm )
       CALL mp_bcast( cosbc,             ionode_id, intra_image_comm )
       CALL mp_bcast( nat,               ionode_id, intra_image_comm )
       CALL mp_bcast( ntyp,              ionode_id, intra_image_comm )
       CALL mp_bcast( nbnd,              ionode_id, intra_image_comm )
       CALL mp_bcast( tot_charge,        ionode_id, intra_image_comm )
       CALL mp_bcast( tot_magnetization, ionode_id, intra_image_comm )
       CALL mp_bcast( ecutwfc,           ionode_id, intra_image_comm )
       CALL mp_bcast( ecutrho,           ionode_id, intra_image_comm )
       CALL mp_bcast( nr1,               ionode_id, intra_image_comm )
       CALL mp_bcast( nr2,               ionode_id, intra_image_comm )
       CALL mp_bcast( nr3,               ionode_id, intra_image_comm )
       CALL mp_bcast( nr1s,              ionode_id, intra_image_comm )
       CALL mp_bcast( nr2s,              ionode_id, intra_image_comm )
       CALL mp_bcast( nr3s,              ionode_id, intra_image_comm )
       CALL mp_bcast( nr1b,              ionode_id, intra_image_comm )
       CALL mp_bcast( nr2b,              ionode_id, intra_image_comm )
       CALL mp_bcast( nr3b,              ionode_id, intra_image_comm )
       CALL mp_bcast( occupations,       ionode_id, intra_image_comm )
       CALL mp_bcast( smearing,          ionode_id, intra_image_comm )
       CALL mp_bcast( degauss,           ionode_id, intra_image_comm )
       CALL mp_bcast( degauss_cond,      ionode_id, intra_image_comm )
       CALL mp_bcast( nelec_cond,        ionode_id, intra_image_comm )
       CALL mp_bcast( nbnd_cond,         ionode_id, intra_image_comm )
       CALL mp_bcast( nspin,             ionode_id, intra_image_comm )
       CALL mp_bcast( nosym,             ionode_id, intra_image_comm )
       CALL mp_bcast( nosym_evc,         ionode_id, intra_image_comm )
       CALL mp_bcast( noinv,             ionode_id, intra_image_comm )
       CALL mp_bcast( force_symmorphic,  ionode_id, intra_image_comm )
       CALL mp_bcast( use_all_frac,      ionode_id, intra_image_comm )
       CALL mp_bcast( ecfixed,           ionode_id, intra_image_comm )
       CALL mp_bcast( qcutz,             ionode_id, intra_image_comm )
       CALL mp_bcast( q2sigma,           ionode_id, intra_image_comm )
       CALL mp_bcast( input_dft,         ionode_id, intra_image_comm )

       ! ... EXX

       CALL mp_bcast( ace,                 ionode_id, intra_image_comm )
       CALL mp_bcast( localization_thr,    ionode_id, intra_image_comm )
       CALL mp_bcast( scdm,                ionode_id, intra_image_comm )
       CALL mp_bcast( scdmden,             ionode_id, intra_image_comm )
       CALL mp_bcast( scdmgrd,             ionode_id, intra_image_comm )
       CALL mp_bcast( nscdm,               ionode_id, intra_image_comm )
       CALL mp_bcast( n_proj,              ionode_id, intra_image_comm )
       CALL mp_bcast( nqx1,                   ionode_id, intra_image_comm )
       CALL mp_bcast( nqx2,                   ionode_id, intra_image_comm )
       CALL mp_bcast( nqx3,                   ionode_id, intra_image_comm )
       CALL mp_bcast( exx_fraction,           ionode_id, intra_image_comm )
       CALL mp_bcast( screening_parameter,    ionode_id, intra_image_comm ) 
       CALL mp_bcast( gau_parameter,          ionode_id, intra_image_comm )
       CALL mp_bcast( exxdiv_treatment,       ionode_id, intra_image_comm )
       CALL mp_bcast( x_gamma_extrapolation,  ionode_id, intra_image_comm )
       CALL mp_bcast( yukawa,                 ionode_id, intra_image_comm )
       CALL mp_bcast( ecutvcut,               ionode_id, intra_image_comm )
       CALL mp_bcast( ecutfock,               ionode_id, intra_image_comm )
       !
       CALL mp_bcast( starting_charge,        ionode_id, intra_image_comm )
       CALL mp_bcast( starting_magnetization, ionode_id, intra_image_comm )
       CALL mp_bcast( starting_ns_eigenvalue, ionode_id, intra_image_comm )
       CALL mp_bcast( Hubbard_projectors,     ionode_id, intra_image_comm )
       CALL mp_bcast( lda_plus_u,             ionode_id, intra_image_comm )
       CALL mp_bcast( lda_plus_u_kind,        ionode_id, intra_image_comm )
       CALL mp_bcast( U_projection_type,      ionode_id,intra_image_comm )
       CALL mp_bcast( Hubbard_parameters,     ionode_id,intra_image_comm )
       CALL mp_bcast( Hubbard_U,              ionode_id, intra_image_comm )
       CALL mp_bcast( Hubbard_U_back,         ionode_id, intra_image_comm )
       CALL mp_bcast( Hubbard_J0,             ionode_id, intra_image_comm )
       CALL mp_bcast( Hubbard_J,              ionode_id, intra_image_comm )
       CALL mp_bcast( Hubbard_V,              ionode_id, intra_image_comm )
       CALL mp_bcast( Hubbard_alpha,          ionode_id, intra_image_comm )
       CALL mp_bcast( Hubbard_alpha_back,     ionode_id, intra_image_comm )
       CALL mp_bcast( Hubbard_beta,           ionode_id, intra_image_comm )
       CALL mp_bcast( Hubbard_occ,            ionode_id, intra_image_comm )
       CALL mp_bcast( hub_pot_fix,            ionode_id,intra_image_comm )
       CALL mp_bcast( reserv,                 ionode_id,intra_image_comm )
       CALL mp_bcast( reserv_back,            ionode_id,intra_image_comm )
       CALL mp_bcast( backall,                ionode_id,intra_image_comm )
       CALL mp_bcast( step_pen,               ionode_id, intra_image_comm )
       CALL mp_bcast( A_pen,                  ionode_id, intra_image_comm )
       CALL mp_bcast( sigma_pen,              ionode_id, intra_image_comm )
       CALL mp_bcast( alpha_pen,              ionode_id, intra_image_comm )
       CALL mp_bcast( dmft,                   ionode_id, intra_image_comm )
       CALL mp_bcast( dmft_prefix,            ionode_id, intra_image_comm )
       CALL mp_bcast( edir,                   ionode_id, intra_image_comm )
       CALL mp_bcast( emaxpos,                ionode_id, intra_image_comm )
       CALL mp_bcast( eopreg,                 ionode_id, intra_image_comm )
       CALL mp_bcast( eamp,                   ionode_id, intra_image_comm )
       CALL mp_bcast( la2F,                   ionode_id, intra_image_comm )
       !
       ! ... non collinear broadcast
       !
       CALL mp_bcast( lspinorb,                  ionode_id, intra_image_comm )
       CALL mp_bcast( lforcet,                   ionode_id, intra_image_comm )
       CALL mp_bcast( starting_spin_angle,       ionode_id, intra_image_comm )
       CALL mp_bcast( noncolin,                  ionode_id, intra_image_comm )
       CALL mp_bcast( angle1,                    ionode_id, intra_image_comm )
       CALL mp_bcast( angle2,                    ionode_id, intra_image_comm )
       CALL mp_bcast( report,                    ionode_id, intra_image_comm )
       CALL mp_bcast( constrained_magnetization, ionode_id, intra_image_comm )
       CALL mp_bcast( B_field,                   ionode_id, intra_image_comm )
       CALL mp_bcast( fixed_magnetization,       ionode_id, intra_image_comm )
       CALL mp_bcast( lambda,                    ionode_id, intra_image_comm )
       !
       CALL mp_bcast( assume_isolated,           ionode_id, intra_image_comm )
       CALL mp_bcast( one_atom_occupations,      ionode_id, intra_image_comm )
       !
       CALL mp_bcast( vdw_corr,                  ionode_id, intra_image_comm )
       CALL mp_bcast( ts_vdw,                    ionode_id, intra_image_comm )
       CALL mp_bcast( mbd_vdw,                   ionode_id, intra_image_comm )
       CALL mp_bcast( ts_vdw_isolated,           ionode_id, intra_image_comm )
       CALL mp_bcast( ts_vdw_econv_thr,          ionode_id, intra_image_comm )
       CALL mp_bcast( london,                    ionode_id, intra_image_comm )
       CALL mp_bcast( london_s6,                 ionode_id, intra_image_comm )
       CALL mp_bcast( london_rcut,               ionode_id, intra_image_comm )
       CALL mp_bcast( london_c6,                 ionode_id, intra_image_comm )
       CALL mp_bcast( london_rvdw,               ionode_id, intra_image_comm )
       CALL mp_bcast( xdm,                       ionode_id, intra_image_comm )
       CALL mp_bcast( xdm_a1,                    ionode_id, intra_image_comm )
       CALL mp_bcast( xdm_a2,                    ionode_id, intra_image_comm )
       CALL mp_bcast( dftd3_version,             ionode_id, intra_image_comm )
       CALL mp_bcast( dftd3_threebody,           ionode_id, intra_image_comm )
       !
       CALL mp_bcast( no_t_rev,                  ionode_id, intra_image_comm )
       !
       ! ... ESM method broadcast
       !
       CALL mp_bcast( esm_bc,             ionode_id, intra_image_comm )
       CALL mp_bcast( esm_efield,         ionode_id, intra_image_comm )
       CALL mp_bcast( esm_w,              ionode_id, intra_image_comm )
       CALL mp_bcast( esm_a,              ionode_id, intra_image_comm )
       CALL mp_bcast( esm_zb,             ionode_id, intra_image_comm )
       CALL mp_bcast( esm_nfit,           ionode_id, intra_image_comm )
       CALL mp_bcast( esm_debug,          ionode_id, intra_image_comm )
       CALL mp_bcast( esm_debug_gpmax,    ionode_id, intra_image_comm )
       !
       ! ... GC-SCF method broadcast
       !
       CALL mp_bcast( lgcscf,             ionode_id, intra_image_comm )
       CALL mp_bcast( gcscf_ignore_mun,   ionode_id, intra_image_comm )
       CALL mp_bcast( gcscf_mu,           ionode_id, intra_image_comm )
       CALL mp_bcast( gcscf_conv_thr,     ionode_id, intra_image_comm )
       CALL mp_bcast( gcscf_gk,           ionode_id, intra_image_comm )
       CALL mp_bcast( gcscf_gh,           ionode_id, intra_image_comm )
       CALL mp_bcast( gcscf_beta,         ionode_id, intra_image_comm )
       !
       ! ... space group information
       !
       CALL mp_bcast( space_group,        ionode_id, intra_image_comm )
       CALL mp_bcast( uniqueb,            ionode_id, intra_image_comm )
       CALL mp_bcast( origin_choice,      ionode_id, intra_image_comm )
       CALL mp_bcast( rhombohedral,       ionode_id, intra_image_comm )
       !
       ! TB - gate broadcast
       !
       CALL mp_bcast( zgate,              ionode_id, intra_image_comm )
       CALL mp_bcast( relaxz,             ionode_id, intra_image_comm )
       CALL mp_bcast( block,              ionode_id, intra_image_comm )
       CALL mp_bcast( block_1,            ionode_id, intra_image_comm )
       CALL mp_bcast( block_2,            ionode_id, intra_image_comm )
       CALL mp_bcast( block_height,       ionode_id, intra_image_comm )
       !
       ! ... Extffield information
       !
       CALL mp_bcast( nextffield,         ionode_id, intra_image_comm )

       RETURN
       !
     END SUBROUTINE
     !
     !
     !-----------------------------------------------------------------------
     SUBROUTINE electrons_bcast()
       !-----------------------------------------------------------------------
       !! Broadcast variables values for Namelist ELECTRONS
       !
       USE io_global, ONLY : ionode_id
       USE mp,        ONLY : mp_bcast
       USE mp_images, ONLY : intra_image_comm
       !
       IMPLICIT NONE
       !
       CALL mp_bcast( emass,                ionode_id, intra_image_comm )
       CALL mp_bcast( emass_cutoff,         ionode_id, intra_image_comm )
       CALL mp_bcast( orthogonalization,    ionode_id, intra_image_comm )
       CALL mp_bcast( electron_maxstep,     ionode_id, intra_image_comm )
       CALL mp_bcast( exx_maxstep,          ionode_id, intra_image_comm )
       CALL mp_bcast( scf_must_converge,    ionode_id, intra_image_comm )
       CALL mp_bcast( ortho_eps,            ionode_id, intra_image_comm )
       CALL mp_bcast( ortho_max,            ionode_id, intra_image_comm )
       CALL mp_bcast( electron_dynamics,    ionode_id, intra_image_comm )
       CALL mp_bcast( electron_damping,     ionode_id, intra_image_comm )
       CALL mp_bcast( electron_velocities,  ionode_id, intra_image_comm )
       CALL mp_bcast( electron_temperature, ionode_id, intra_image_comm )
       CALL mp_bcast( conv_thr,             ionode_id, intra_image_comm )
       CALL mp_bcast( ekincw,               ionode_id, intra_image_comm )
       CALL mp_bcast( fnosee,               ionode_id, intra_image_comm )
       CALL mp_bcast( startingwfc,          ionode_id, intra_image_comm )
       CALL mp_bcast( ampre,                ionode_id, intra_image_comm )
       CALL mp_bcast( grease,               ionode_id, intra_image_comm )
       CALL mp_bcast( startingpot,          ionode_id, intra_image_comm )
       CALL mp_bcast( diis_size,            ionode_id, intra_image_comm )
       CALL mp_bcast( diis_nreset,          ionode_id, intra_image_comm )
       CALL mp_bcast( diis_hcut,            ionode_id, intra_image_comm )
       CALL mp_bcast( diis_wthr,            ionode_id, intra_image_comm )
       CALL mp_bcast( diis_delt,            ionode_id, intra_image_comm )
       CALL mp_bcast( diis_maxstep,         ionode_id, intra_image_comm )
       CALL mp_bcast( diis_rot,             ionode_id, intra_image_comm )
       CALL mp_bcast( diis_fthr,            ionode_id, intra_image_comm )
       CALL mp_bcast( diis_temp,            ionode_id, intra_image_comm )
       CALL mp_bcast( diis_achmix,          ionode_id, intra_image_comm )
       CALL mp_bcast( diis_g0chmix,         ionode_id, intra_image_comm )
       CALL mp_bcast( diis_g1chmix,         ionode_id, intra_image_comm )
       CALL mp_bcast( diis_nchmix,          ionode_id, intra_image_comm )
       CALL mp_bcast( diis_nrot,            ionode_id, intra_image_comm )
       CALL mp_bcast( diis_rothr,           ionode_id, intra_image_comm )
       CALL mp_bcast( diis_ethr,            ionode_id, intra_image_comm )
       CALL mp_bcast( diis_chguess,         ionode_id, intra_image_comm )
       CALL mp_bcast( mixing_fixed_ns,      ionode_id, intra_image_comm )
       CALL mp_bcast( mixing_mode,          ionode_id, intra_image_comm )
       CALL mp_bcast( mixing_beta,          ionode_id, intra_image_comm )
       CALL mp_bcast( mixing_ndim,          ionode_id, intra_image_comm )
       CALL mp_bcast( tqr,                  ionode_id, intra_image_comm )
       CALL mp_bcast( tq_smoothing,         ionode_id, intra_image_comm )
       CALL mp_bcast( tbeta_smoothing,      ionode_id, intra_image_comm )
       CALL mp_bcast( diagonalization,      ionode_id, intra_image_comm )
       CALL mp_bcast( diago_thr_init,       ionode_id, intra_image_comm )
       CALL mp_bcast( diago_cg_maxiter,     ionode_id, intra_image_comm )
       CALL mp_bcast( diago_ppcg_maxiter,   ionode_id, intra_image_comm )
       CALL mp_bcast( diago_david_ndim,     ionode_id, intra_image_comm )
       CALL mp_bcast( diago_rmm_ndim,       ionode_id, intra_image_comm )
       CALL mp_bcast( diago_rmm_conv,       ionode_id, intra_image_comm )
       CALL mp_bcast( diago_gs_nblock,      ionode_id, intra_image_comm )
       CALL mp_bcast( diago_full_acc,       ionode_id, intra_image_comm )
       CALL mp_bcast( sic,                  ionode_id, intra_image_comm )
       CALL mp_bcast( sic_epsilon ,         ionode_id, intra_image_comm )
       CALL mp_bcast( sic_alpha   ,         ionode_id, intra_image_comm )
       CALL mp_bcast( force_pairing ,       ionode_id, intra_image_comm )
       CALL mp_bcast( pol_type,             ionode_id, intra_image_comm )
       CALL mp_bcast( sic_gamma,            ionode_id, intra_image_comm )
       CALL mp_bcast( sic_energy,           ionode_id, intra_image_comm )
       CALL mp_bcast( sci_vb,               ionode_id, intra_image_comm )
       CALL mp_bcast( sci_cb,               ionode_id, intra_image_comm )
       !
       ! ... ensemble-DFT
       !
       CALL mp_bcast( fermi_energy,       ionode_id, intra_image_comm )
       CALL mp_bcast( n_inner,            ionode_id, intra_image_comm )
       CALL mp_bcast( niter_cold_restart, ionode_id, intra_image_comm )
       CALL mp_bcast( lambda_cold,        ionode_id, intra_image_comm )
       CALL mp_bcast( rotation_dynamics,  ionode_id, intra_image_comm )
       CALL mp_bcast( occupation_dynamics,ionode_id, intra_image_comm )
       CALL mp_bcast( rotmass,            ionode_id, intra_image_comm )
       CALL mp_bcast( occmass,            ionode_id, intra_image_comm )
       CALL mp_bcast( rotation_damping,   ionode_id, intra_image_comm )
       CALL mp_bcast( occupation_damping, ionode_id, intra_image_comm )
       !
       ! ... conjugate gradient
       !
       CALL mp_bcast( tcg,     ionode_id, intra_image_comm )
       CALL mp_bcast( maxiter, ionode_id, intra_image_comm )
       CALL mp_bcast( etresh,  ionode_id, intra_image_comm )
       CALL mp_bcast( passop,  ionode_id, intra_image_comm )
       CALL mp_bcast( niter_cg_restart, ionode_id, intra_image_comm )
       CALL mp_bcast( pre_state, ionode_id, intra_image_comm )
       !
       ! ... electric field
       !
       CALL mp_bcast( epol,   ionode_id, intra_image_comm )
       CALL mp_bcast( efield, ionode_id, intra_image_comm )
       !
       CALL mp_bcast( epol2,   ionode_id, intra_image_comm )
       CALL mp_bcast( efield2, ionode_id, intra_image_comm )
       CALL mp_bcast( efield_cart,   ionode_id, intra_image_comm )
       CALL mp_bcast( efield_phase,   ionode_id, intra_image_comm )
       !
       ! ... occupation constraints ...
       !
       CALL mp_bcast( occupation_constraints, ionode_id, intra_image_comm )
       !
       ! ... real space ...
       CALL mp_bcast( real_space,         ionode_id, intra_image_comm )
       CALL mp_bcast( adaptive_thr,       ionode_id, intra_image_comm )
       CALL mp_bcast( conv_thr_init,      ionode_id, intra_image_comm )
       CALL mp_bcast( conv_thr_multi,     ionode_id, intra_image_comm )
       !
       ! ... CP-BO ...
       CALL mp_bcast( tcpbo,                 ionode_id, intra_image_comm )
       CALL mp_bcast( emass_emin,            ionode_id, intra_image_comm )
       CALL mp_bcast( emass_cutoff_emin,     ionode_id, intra_image_comm )
       CALL mp_bcast( electron_damping_emin, ionode_id, intra_image_comm )
       CALL mp_bcast( dt_emin,               ionode_id, intra_image_comm )
       !
       RETURN
       !
     END SUBROUTINE
     !
     !
     !-----------------------------------------------------------------------
     SUBROUTINE ions_bcast()
       !-----------------------------------------------------------------------
       !! Broadcast variables values for Namelist IONS.
       !
       USE io_global, ONLY: ionode_id
       USE mp,        ONLY: mp_bcast
       USE mp_images, ONLY : intra_image_comm
       !
       IMPLICIT NONE
       !
       CALL mp_bcast( ion_dynamics,      ionode_id, intra_image_comm )
       CALL mp_bcast( ion_radius,        ionode_id, intra_image_comm )
       CALL mp_bcast( ion_damping,       ionode_id, intra_image_comm )
       CALL mp_bcast( ion_positions,     ionode_id, intra_image_comm )
       CALL mp_bcast( ion_velocities,    ionode_id, intra_image_comm )
       CALL mp_bcast( ion_temperature,   ionode_id, intra_image_comm )
       CALL mp_bcast( tempw,             ionode_id, intra_image_comm )
       CALL mp_bcast( fnosep,            ionode_id, intra_image_comm )
       CALL mp_bcast( nhgrp,             ionode_id, intra_image_comm )
       CALL mp_bcast( fnhscl,            ionode_id, intra_image_comm )
       CALL mp_bcast( nhpcl,             ionode_id, intra_image_comm )
       CALL mp_bcast( nhptyp,            ionode_id, intra_image_comm )
       CALL mp_bcast( ndega,             ionode_id, intra_image_comm )
       CALL mp_bcast( tranp,             ionode_id, intra_image_comm )
       CALL mp_bcast( amprp,             ionode_id, intra_image_comm )
       CALL mp_bcast( greasp,            ionode_id, intra_image_comm )
       CALL mp_bcast( tolp,              ionode_id, intra_image_comm )
       CALL mp_bcast( ion_nstepe,        ionode_id, intra_image_comm )
       CALL mp_bcast( ion_maxstep,       ionode_id, intra_image_comm )
       CALL mp_bcast( delta_t,           ionode_id, intra_image_comm )
       CALL mp_bcast( nraise,            ionode_id, intra_image_comm )
       CALL mp_bcast( refold_pos,        ionode_id, intra_image_comm )
       CALL mp_bcast( remove_rigid_rot,  ionode_id, intra_image_comm )
       CALL mp_bcast( upscale,           ionode_id, intra_image_comm )
       CALL mp_bcast( pot_extrapolation, ionode_id, intra_image_comm )
       CALL mp_bcast( wfc_extrapolation, ionode_id, intra_image_comm )
       !
       ! ... BFGS
       !
       CALL mp_bcast( bfgs_ndim,        ionode_id, intra_image_comm )
       CALL mp_bcast( trust_radius_max, ionode_id, intra_image_comm )
       CALL mp_bcast( trust_radius_min, ionode_id, intra_image_comm )
       CALL mp_bcast( trust_radius_ini, ionode_id, intra_image_comm )
       CALL mp_bcast( w_1,              ionode_id, intra_image_comm )
       CALL mp_bcast( w_2,              ionode_id, intra_image_comm )
       !
       RETURN
       !
     END SUBROUTINE
     !
     !
     !-----------------------------------------------------------------------
     SUBROUTINE cell_bcast()
       !-----------------------------------------------------------------------
       !! Broadcast variables values for Namelist CELL.
       !
       USE io_global, ONLY: ionode_id
       USE mp, ONLY: mp_bcast
       USE mp_images, ONLY : intra_image_comm
       !
       IMPLICIT NONE
       !
       CALL mp_bcast( cell_parameters,  ionode_id, intra_image_comm )
       CALL mp_bcast( cell_dynamics,    ionode_id, intra_image_comm )
       CALL mp_bcast( cell_velocities,  ionode_id, intra_image_comm )
       CALL mp_bcast( cell_dofree,      ionode_id, intra_image_comm )
       CALL mp_bcast( press,            ionode_id, intra_image_comm )
       CALL mp_bcast( wmass,            ionode_id, intra_image_comm )
       CALL mp_bcast( cell_temperature, ionode_id, intra_image_comm )
       CALL mp_bcast( temph,            ionode_id, intra_image_comm )
       CALL mp_bcast( fnoseh,           ionode_id, intra_image_comm )
       CALL mp_bcast( greash,           ionode_id, intra_image_comm )
       CALL mp_bcast( cell_factor,      ionode_id, intra_image_comm )
       CALL mp_bcast( cell_nstepe,      ionode_id, intra_image_comm )
       CALL mp_bcast( cell_damping,     ionode_id, intra_image_comm )
       CALL mp_bcast( press_conv_thr,   ionode_id, intra_image_comm )
       CALL mp_bcast( treinit_gvecs,    ionode_id, intra_image_comm )
       !
       RETURN
       !
     END SUBROUTINE
     !
     !
     !----------------------------------------------------------------------
     SUBROUTINE press_ai_bcast()
       !----------------------------------------------------------------------
       !! Broadcast variables values for Namelist PRESS_AI
       !
       USE io_global, ONLY: ionode_id
       USE mp,        ONLY: mp_bcast
       USE mp_images, ONLY : intra_image_comm
       !
       IMPLICIT NONE
       !
       !
       CALL mp_bcast( abivol, ionode_id, intra_image_comm )
       CALL mp_bcast( abisur, ionode_id, intra_image_comm )
       CALL mp_bcast( t_gauss, ionode_id, intra_image_comm )
       CALL mp_bcast( cntr, ionode_id, intra_image_comm )
       CALL mp_bcast( P_ext, ionode_id, intra_image_comm )
       CALL mp_bcast( Surf_t, ionode_id, intra_image_comm )
       CALL mp_bcast( pvar, ionode_id, intra_image_comm )
       CALL mp_bcast( P_in, ionode_id, intra_image_comm )
       CALL mp_bcast( P_fin, ionode_id, intra_image_comm )
       CALL mp_bcast( delta_eps, ionode_id, intra_image_comm )
       CALL mp_bcast( delta_sigma, ionode_id, intra_image_comm )
       CALL mp_bcast( fill_vac, ionode_id, intra_image_comm )
       CALL mp_bcast( scale_at, ionode_id, intra_image_comm )
       CALL mp_bcast( n_cntr, ionode_id, intra_image_comm )
       CALL mp_bcast( axis, ionode_id, intra_image_comm )
       CALL mp_bcast( rho_thr, ionode_id, intra_image_comm )
       CALL mp_bcast( dthr, ionode_id, intra_image_comm )
       CALL mp_bcast( step_rad, ionode_id, intra_image_comm )
       CALL mp_bcast( jellium, ionode_id, intra_image_comm )
       CALL mp_bcast( R_j, ionode_id, intra_image_comm )
       CALL mp_bcast( h_j, ionode_id, intra_image_comm )
       !
       RETURN
       !
     END SUBROUTINE
     !
     !
     !-----------------------------------------------------------------------
     SUBROUTINE wannier_bcast()
       !-----------------------------------------------------------------------
       !! Broadcast variables values for Namelist WANNIER.
       !
       USE io_global, ONLY: ionode_id
       USE mp,        ONLY: mp_bcast
       USE mp_images, ONLY : intra_image_comm
       !
       IMPLICIT NONE
       !
       CALL mp_bcast( wf_efield,   ionode_id, intra_image_comm )
       CALL mp_bcast( wf_switch,   ionode_id, intra_image_comm )
       CALL mp_bcast( sw_len,      ionode_id, intra_image_comm )
       CALL mp_bcast( efx0,        ionode_id, intra_image_comm )
       CALL mp_bcast( efy0,        ionode_id, intra_image_comm )
       CALL mp_bcast( efz0,        ionode_id, intra_image_comm )
       CALL mp_bcast( efx1,        ionode_id, intra_image_comm )
       CALL mp_bcast( efy1,        ionode_id, intra_image_comm )
       CALL mp_bcast( efz1,        ionode_id, intra_image_comm )
       CALL mp_bcast( wfsd,        ionode_id, intra_image_comm )
       CALL mp_bcast( wfdt,        ionode_id, intra_image_comm )
       CALL mp_bcast( maxwfdt,     ionode_id, intra_image_comm )
       CALL mp_bcast( wf_q,        ionode_id, intra_image_comm )
       CALL mp_bcast( wf_friction, ionode_id, intra_image_comm )
       CALL mp_bcast( nit,         ionode_id, intra_image_comm )
       CALL mp_bcast( nsd,         ionode_id, intra_image_comm )
       CALL mp_bcast( nsteps,      ionode_id, intra_image_comm )
       CALL mp_bcast( tolw,        ionode_id, intra_image_comm )
       CALL mp_bcast( adapt,       ionode_id, intra_image_comm )
       CALL mp_bcast( calwf,       ionode_id, intra_image_comm )
       CALL mp_bcast( nwf,         ionode_id, intra_image_comm )
       CALL mp_bcast( wffort,      ionode_id, intra_image_comm )
       CALL mp_bcast( writev,      ionode_id, intra_image_comm )
!=================================================================
!exx_wf related
       CALL mp_bcast( exx_neigh,       ionode_id, intra_image_comm )
       CALL mp_bcast( exx_poisson_eps, ionode_id, intra_image_comm )
       CALL mp_bcast( exx_dis_cutoff,  ionode_id, intra_image_comm )
       CALL mp_bcast( exx_ps_rcut_self, ionode_id, intra_image_comm )
       CALL mp_bcast( exx_ps_rcut_pair, ionode_id, intra_image_comm )
       CALL mp_bcast( exx_me_rcut_self, ionode_id, intra_image_comm )
       CALL mp_bcast( exx_me_rcut_pair, ionode_id, intra_image_comm )
       CALL mp_bcast( exx_use_cube_domain, ionode_id, intra_image_comm )
       CALL mp_bcast( vnbsp,       ionode_id, intra_image_comm )
       !
       RETURN
       !
     END SUBROUTINE
     !
     !
     !----------------------------------------------------------------------
     SUBROUTINE wannier_ac_bcast()
       !----------------------------------------------------------------------
       !! Broadcast variables values for Namelist WANNIER_NEW.
       !
       USE io_global, ONLY: ionode_id
       USE mp,        ONLY: mp_bcast
       USE mp_images, ONLY : intra_image_comm
       !
       IMPLICIT NONE
       !
       !
       CALL mp_bcast( plot_wannier,ionode_id, intra_image_comm )
       CALL mp_bcast( use_energy_int,ionode_id, intra_image_comm )
       CALL mp_bcast( print_wannier_coeff,ionode_id, intra_image_comm )
       CALL mp_bcast( nwan,        ionode_id, intra_image_comm )
       CALL mp_bcast( plot_wan_num,ionode_id, intra_image_comm )
       CALL mp_bcast( plot_wan_spin,ionode_id, intra_image_comm )
!       CALL mp_bcast( wan_data,ionode_id, intra_image_comm )
       CALL mp_bcast( constrain_pot,   ionode_id, intra_image_comm )
       RETURN
       !
     END SUBROUTINE
     !
     !
     !-----------------------------------------------------------------------
     SUBROUTINE fcp_bcast()
       !-----------------------------------------------------------------------
       !! Broadcast variables values for Namelist FCP
       !
       USE io_global, ONLY: ionode_id
       USE mp, ONLY: mp_bcast
       USE mp_images, ONLY : intra_image_comm
       !
       IMPLICIT NONE
       !
       CALL mp_bcast( fcp_mu,           ionode_id, intra_image_comm )
       CALL mp_bcast( fcp_dynamics,     ionode_id, intra_image_comm )
       CALL mp_bcast( fcp_conv_thr,     ionode_id, intra_image_comm )
       CALL mp_bcast( fcp_ndiis,        ionode_id, intra_image_comm )
       CALL mp_bcast( fcp_rdiis,        ionode_id, intra_image_comm )
       CALL mp_bcast( fcp_mass,         ionode_id, intra_image_comm )
       CALL mp_bcast( fcp_velocity,     ionode_id, intra_image_comm )
       CALL mp_bcast( fcp_temperature,  ionode_id, intra_image_comm )
       CALL mp_bcast( fcp_tempw,        ionode_id, intra_image_comm )
       CALL mp_bcast( fcp_tolp,         ionode_id, intra_image_comm )
       CALL mp_bcast( fcp_delta_t,      ionode_id, intra_image_comm )
       CALL mp_bcast( fcp_nraise,       ionode_id, intra_image_comm )
       CALL mp_bcast( freeze_all_atoms, ionode_id, intra_image_comm )
       !
       RETURN
       !
     END SUBROUTINE
     !
     !=----------------------------------------------------------------------=!
     !
     !  Broadcast variables values for Namelist RISM
     !
     !=----------------------------------------------------------------------=!
     !
     !-----------------------------------------------------------------------
     SUBROUTINE rism_bcast()
       !-----------------------------------------------------------------------
       !
       USE io_global, ONLY: ionode_id
       USE mp, ONLY: mp_bcast
       USE mp_images, ONLY : intra_image_comm
       !
       IMPLICIT NONE
       !
       CALL mp_bcast( nsolv,                  ionode_id, intra_image_comm )
       CALL mp_bcast( closure,                ionode_id, intra_image_comm )
       CALL mp_bcast( tempv,                  ionode_id, intra_image_comm )
       CALL mp_bcast( ecutsolv,               ionode_id, intra_image_comm )
       CALL mp_bcast( solute_lj,              ionode_id, intra_image_comm )
       CALL mp_bcast( solute_epsilon,         ionode_id, intra_image_comm )
       CALL mp_bcast( solute_sigma,           ionode_id, intra_image_comm )
       CALL mp_bcast( rmax_lj,                ionode_id, intra_image_comm )
       CALL mp_bcast( rmax1d,                 ionode_id, intra_image_comm )
       CALL mp_bcast( starting1d,             ionode_id, intra_image_comm )
       CALL mp_bcast( starting3d,             ionode_id, intra_image_comm )
       CALL mp_bcast( smear1d,                ionode_id, intra_image_comm )
       CALL mp_bcast( smear3d,                ionode_id, intra_image_comm )
       CALL mp_bcast( rism1d_maxstep,         ionode_id, intra_image_comm )
       CALL mp_bcast( rism3d_maxstep,         ionode_id, intra_image_comm )
       CALL mp_bcast( rism1d_conv_thr,        ionode_id, intra_image_comm )
       CALL mp_bcast( rism3d_conv_thr,        ionode_id, intra_image_comm )
       CALL mp_bcast( mdiis1d_size,           ionode_id, intra_image_comm )
       CALL mp_bcast( mdiis3d_size,           ionode_id, intra_image_comm )
       CALL mp_bcast( mdiis1d_step,           ionode_id, intra_image_comm )
       CALL mp_bcast( mdiis3d_step,           ionode_id, intra_image_comm )
       CALL mp_bcast( rism1d_bond_width,      ionode_id, intra_image_comm )
       CALL mp_bcast( rism1d_dielectric,      ionode_id, intra_image_comm )
       CALL mp_bcast( rism1d_molesize,        ionode_id, intra_image_comm )
       CALL mp_bcast( rism1d_nproc,           ionode_id, intra_image_comm )
       CALL mp_bcast( rism1d_nproc_switch,    ionode_id, intra_image_comm )
       CALL mp_bcast( rism3d_conv_level,      ionode_id, intra_image_comm )
       CALL mp_bcast( rism3d_planar_average,  ionode_id, intra_image_comm )
       CALL mp_bcast( laue_nfit,              ionode_id, intra_image_comm )
       CALL mp_bcast( laue_expand_right,      ionode_id, intra_image_comm )
       CALL mp_bcast( laue_expand_left,       ionode_id, intra_image_comm )
       CALL mp_bcast( laue_starting_right,    ionode_id, intra_image_comm )
       CALL mp_bcast( laue_starting_left,     ionode_id, intra_image_comm )
       CALL mp_bcast( laue_buffer_right,      ionode_id, intra_image_comm )
       CALL mp_bcast( laue_buffer_right_solu, ionode_id, intra_image_comm )
       CALL mp_bcast( laue_buffer_right_solv, ionode_id, intra_image_comm )
       CALL mp_bcast( laue_buffer_left,       ionode_id, intra_image_comm )
       CALL mp_bcast( laue_buffer_left_solu,  ionode_id, intra_image_comm )
       CALL mp_bcast( laue_buffer_left_solv,  ionode_id, intra_image_comm )
       CALL mp_bcast( laue_both_hands,        ionode_id, intra_image_comm )
       CALL mp_bcast( laue_reference,         ionode_id, intra_image_comm )
       CALL mp_bcast( laue_wall,              ionode_id, intra_image_comm )
       CALL mp_bcast( laue_wall_z,            ionode_id, intra_image_comm )
       CALL mp_bcast( laue_wall_rho,          ionode_id, intra_image_comm )
       CALL mp_bcast( laue_wall_epsilon,      ionode_id, intra_image_comm )
       CALL mp_bcast( laue_wall_sigma,        ionode_id, intra_image_comm )
       CALL mp_bcast( laue_wall_lj6,          ionode_id, intra_image_comm )
       !
       RETURN
       !
     END SUBROUTINE
     !
     SUBROUTINE control_checkin( prog )
       !-----------------------------------------------------------------------
       !! Check input values for Namelist CONTROL.
       !
       IMPLICIT NONE
       !
       CHARACTER(LEN=2)  :: prog   ! ... specify the calling program
       CHARACTER(LEN=20) :: sub_name = ' control_checkin '
       INTEGER           :: i
       LOGICAL           :: allowed = .FALSE.
       !
       !
       DO i = 1, SIZE( calculation_allowed )
          IF( TRIM(calculation) == calculation_allowed(i) ) allowed = .TRUE.
       END DO
       IF( .NOT. allowed ) &
          CALL errore( sub_name, ' calculation "'// &
                       & TRIM(calculation)//'" not allowed ',1)
       IF( ndr < 50 ) &
          CALL errore( sub_name,' ndr out of range ', 1 )
       IF( ndw > 0 .AND. ndw < 50 ) &
          CALL errore( sub_name,' ndw out of range ', 1 )
       IF( nstep < 0 ) &
          CALL errore( sub_name,' nstep out of range ', 1 )
       IF( iprint < 1 ) &
          CALL errore( sub_name,' iprint out of range ', 1 )

       IF( prog == 'PW' ) THEN
         IF( isave > 0 ) &
           CALL infomsg( sub_name,' isave not used in PW ' )
       ELSE
         IF( isave < 1 ) &
           CALL errore( sub_name,' isave out of range ', 1 )
       END IF

       IF( dt < 0.0_DP ) &
          CALL errore( sub_name,' dt out of range ', 1 )
       IF( max_seconds < 0.0_DP ) &
          CALL errore( sub_name,' max_seconds out of range ', 1 )

       IF( ekin_conv_thr < 0.0_DP ) THEN
          IF( prog == 'PW' ) THEN
            CALL infomsg( sub_name,' ekin_conv_thr not used in PW ')
          ELSE
            CALL errore( sub_name,' ekin_conv_thr out of range ', 1 )
          END IF
       END IF

       IF( etot_conv_thr < 0.0_DP ) &
          CALL errore( sub_name,' etot_conv_thr out of range ', 1 )
       IF( forc_conv_thr < 0.0_DP ) &
          CALL errore( sub_name,' forc_conv_thr out of range ', 1 )
       IF( prog == 'CP' ) THEN
          IF( dipfield ) &
             CALL infomsg( sub_name,' dipfield not yet implemented ')
          IF( lberry ) &
             CALL infomsg( sub_name,' lberry not implemented yet ')
          IF( gdir /= 0 ) &
             CALL infomsg( sub_name,' gdir not used ')
          IF( nppstr /= 0 ) &
             CALL infomsg( sub_name,' nppstr not used ')
       END IF
       !
       IF( prog == 'PW' .AND. TRIM( restart_mode ) == 'reset_counters' ) THEN
         CALL infomsg ( sub_name, ' restart_mode == reset_counters' // &
                    & ' not implemented in PW ' )
       END IF
       !
       IF( refg < 0 ) &
         CALL errore( sub_name, ' wrong table interval refg ', 1 )
       !
       IF( ( prog == 'CP' ) .AND. ( TRIM(memory) == 'small' ) .AND. wf_collect ) &
         CALL errore( sub_name, ' wf_collect = .true. is not allowed with memory = small ', 1 )

       allowed = .FALSE.
       DO i = 1, SIZE( memory_allowed )
          IF( TRIM(memory) == memory_allowed(i) ) allowed = .TRUE.
       END DO
       IF( .NOT. allowed ) &
          CALL errore(sub_name, ' memory "' // TRIM(memory)//'" not allowed',1)
       ! TB
       IF ( gate .and. tefield .and. (.not. dipfield) ) &
          CALL errore(sub_name, ' gate cannot be used with tefield if dipole correction is not active', 1)
       IF ( gate .and. dipfield .and. (.not. tefield) ) &
          CALL errore(sub_name, ' dipole correction is not active if tefield = .false.', 1)
       !
       IF( ( prog == 'CP' ) .AND. ( trism ) ) &
         CALL errore( sub_name, ' trism = .true. is not allowed with CP ', 1 )

       RETURN
       !
     END SUBROUTINE
     !
     !
     !-----------------------------------------------------------------------
     SUBROUTINE system_checkin( prog )
       !-----------------------------------------------------------------------
       !! Check input values for Namelist SYSTEM.
       !
       USE constants,  ONLY : eps24
       USE io_global,  ONLY : stdout
       !
       IMPLICIT NONE
       !
       CHARACTER(LEN=2)  :: prog   ! ... specify the calling program
       CHARACTER(LEN=20) :: sub_name = ' system_checkin '
       INTEGER           :: i
       LOGICAL           :: allowed
       !
       !
       IF( ( ibrav /= 0 ) .AND. (celldm(1) == 0.0_DP) .AND. ( a == 0.0_DP ) ) &
           CALL errore( ' iosys ', &
                      & ' invalid lattice parameters ( celldm or a )', 1 )
       !
       IF( nat < 0 ) &
          CALL errore( sub_name ,' nat less than zero ', MAX( nat, 1) )
       !
       IF( ntyp < 0 ) &
          CALL errore( sub_name ,' ntyp less than zero ', MAX( ntyp, 1) )
       IF( ntyp < 0 .OR. ntyp > nsx ) &
          CALL errore( sub_name , &
                       & ' ntyp too large, increase NSX ', MAX( ntyp, 1) )
       !
       IF( nspin < 1 .OR. nspin > 4 .OR. nspin == 3 ) &
          CALL errore( sub_name ,' nspin out of range ', MAX(nspin, 1 ) )
       !
       IF( ecutwfc < 0.0_DP ) &
          CALL errore( sub_name ,' ecutwfc out of range ',1)
       IF( ecutrho < 0.0_DP ) &
          CALL errore( sub_name ,' ecutrho out of range ',1)
       !
       IF( prog == 'CP' ) THEN
          IF( degauss /= 0.0_DP ) &
             CALL infomsg( sub_name ,' degauss is not used in CP ')
       END IF
       !
       IF( ecfixed < 0.0_DP ) &
          CALL errore( sub_name ,' ecfixed out of range ',1)
       IF( qcutz < 0.0_DP ) &
          CALL errore( sub_name ,' qcutz out of range ',1)
       IF( q2sigma < 0.0_DP ) &
          CALL errore( sub_name ,' q2sigma out of range ',1)
       IF( prog == 'CP' ) THEN
          IF( ANY(starting_magnetization /= SM_NOT_SET ) ) &
             CALL infomsg( sub_name ,&
                          & ' starting_magnetization is not used in CP ')
          IF( la2F ) &
             CALL infomsg( sub_name ,' la2F is not used in CP ')
          IF( ANY(Hubbard_alpha /= 0.0_DP) ) &
             CALL infomsg( sub_name ,' Hubbard_alpha is not used in CP ')
          IF( nosym ) &
             CALL infomsg( sub_name ,' nosym not implemented in CP ')
          IF( nosym_evc ) &
             CALL infomsg( sub_name ,' nosym_evc not implemented in CP ')
          IF( noinv ) &
             CALL infomsg( sub_name ,' noinv not implemented in CP ')
       END IF
       !
       ! ... control on SIC variables
       !
       IF ( sic /= 'none' ) THEN
          !
          IF (sic_epsilon > 1.0_DP )  &
             CALL errore( sub_name, &
                        & ' invalid sic_epsilon, greater than 1.',1 )
          IF (sic_epsilon < 0.0_DP )  &
             CALL errore( sub_name, &
                        & ' invalid sic_epsilon, less than 0 ',1 )
          IF (sic_alpha > 1.0_DP )  &
             CALL errore( sub_name, &
                        & ' invalid sic_alpha, greater than 1.',1 )
          IF (sic_alpha < 0.0_DP )  &
             CALL errore( sub_name, &
                        & ' invalid sic_alpha, less than 0 ',1 )
          !
          IF ( .NOT. force_pairing ) &
             CALL errore( sub_name, &
                        & ' invalid force_pairing with sic activated', 1 )
          IF ( nspin /= 2 ) &
             CALL errore( sub_name, &
                        & ' invalid nspin with sic activated', 1 )
          IF ( tot_magnetization /= 1._DP )  &
             CALL errore( sub_name, &
                  & ' invalid tot_magnetization_ with sic activated', 1 )
          !
       ENDIF
       !
       ! ... control on EXX variables
       !
       DO i = 1, SIZE( exxdiv_treatment_allowed )
          IF( TRIM(exxdiv_treatment) == exxdiv_treatment_allowed(i) ) allowed = .TRUE.
       END DO
       IF( .NOT. allowed ) CALL errore(sub_name, &
           ' invalid exxdiv_treatment: '//TRIM(exxdiv_treatment), 1 )
       !
       IF ( TRIM(exxdiv_treatment) == "yukawa" .AND. yukawa <= 0.0 ) &
          CALL errore(sub_name, ' invalid value for yukawa', 1 )
       !
       IF ( TRIM(exxdiv_treatment) == "vcut_ws" .AND. ecutvcut <= 0.0 ) &
          CALL errore(sub_name, ' invalid value for ecutvcut', 1 )
       !
       IF ( x_gamma_extrapolation .AND. ( TRIM(exxdiv_treatment) == "vcut_ws" .OR. &
                                          TRIM(exxdiv_treatment) == "vcut_spherical" ) ) &
          CALL errore(sub_name, ' x_gamma_extrapolation cannot be used with vcut', 1 )
       !
       ! TB - gate check
       !
       IF ( gate .and. tot_charge == 0 ) &
          CALL errore(sub_name, ' charged plane (gate) to compensate tot_charge of 0', 1)
       !
       ! ... control on GC-SCF variables
       !
       IF( lgcscf ) THEN
          !
          IF( gcscf_mu == gcscf_not_set ) &
             CALL errore( sub_name,' gcscf_mu is not set ', 1 )
          !
          IF( gcscf_conv_thr < 0.0_DP ) &
             CALL errore( sub_name,' gcscf_conv_thr out of range ',1)
          !
          IF( gcscf_gk <= 0.0_DP ) &
             CALL errore( sub_name,' gcscf_gk out of range ',1)
          !
          IF( gcscf_gh <= 0.0_DP ) &
             CALL errore( sub_name,' gcscf_gh out of range ',1)
          !
          IF( gcscf_beta < 0.0_DP .OR. 1.0_DP < gcscf_beta ) &
             CALL errore( sub_name,' gcscf_beta out of range ',1)
          !
       END IF
       !
       ! ... control on DFT+Hubbard variables
       !
       ! Obsolete input parameters from the SYSTEM namelist
       allowed = .TRUE.
       IF (lda_plus_u) THEN
          WRITE( stdout, '(/5x,"WARNING!!! The input parameter lda_plus_u is obsolete.")' )
          allowed = .FALSE.
       ENDIF
       IF (lda_plus_u_kind>-1) THEN
          WRITE( stdout, '(/5x,"WARNING!!! The input parameter lda_plus_u_kind is obsolete.")' )
          allowed = .FALSE.
       ENDIF
       IF (U_projection_type/='') THEN
          WRITE( stdout, '(/5x,"WARNING!!! The input parameter U_projection_type is obsolete.")' )
          allowed = .FALSE.
       ENDIF
       IF (Hubbard_parameters/='') THEN
          WRITE( stdout, '(/5x,"WARNING!!! The input parameter Hubbard_parameters is obsolete.")' )
          allowed = .FALSE.
       ENDIF
       IF (ANY(Hubbard_U(:)>eps24)) THEN
          WRITE( stdout, '(/5x,"WARNING!!! The input parameter Hubbard_U is obsolete.")' )
          allowed = .FALSE.
       ENDIF
       IF (ANY(Hubbard_U_back(:)>eps24)) THEN
          WRITE( stdout, '(/5x,"WARNING!!! The input parameter Hubbard_U_back is obsolete.")' )
          allowed = .FALSE.
       ENDIF
       IF (ANY(Hubbard_J0(:)>eps24)) THEN
          WRITE( stdout, '(/5x,"WARNING!!! The input parameter Hubbard_J0 is obsolete.")' )
          allowed = .FALSE.
       ENDIF
       IF (ANY(Hubbard_J(:,:)>eps24)) THEN
          WRITE( stdout, '(/5x,"WARNING!!! The input parameter Hubbard_J is obsolete.")' )
          allowed = .FALSE.
       ENDIF
       IF (ANY(Hubbard_V(:,:,:)>eps24)) THEN
          WRITE( stdout, '(/5x,"WARNING!!! The input parameter Hubbard_V is obsolete.")' )
          allowed = .FALSE.
       ENDIF
       IF (ANY(backall(:))) THEN
          WRITE( stdout, '(/5x,"WARNING!!! The input parameter backall is obsolete.")' )
          allowed = .FALSE.
       ENDIF
       IF (.NOT.allowed) THEN
          WRITE( stdout, '(/5x,"WARNING!!! The input syntax for DFT+Hubbard codes has &
               &changed since v7.1")' )
          WRITE( stdout, '(/5x,"WARNING!!! Check the new documentation (Doc/Hubbard_input)!")' )
          CALL errore( sub_name, 'DFT+Hubbard input syntax has changed since v7.1', 1 )
       ENDIF
       !
       RETURN
       !
     END SUBROUTINE
     !
     !
     !-----------------------------------------------------------------------
     SUBROUTINE electrons_checkin( prog )
       !-----------------------------------------------------------------------
       !! Check input values for Namelist ELECTRONS.
       !
       IMPLICIT NONE
       !
       CHARACTER(LEN=2)  :: prog
       !! specify the calling program
       !
       CHARACTER(LEN=20) :: sub_name = ' electrons_checkin '
       INTEGER           :: i
       LOGICAL           :: allowed = .FALSE.
       !
       !
       DO i = 1, SIZE(electron_dynamics_allowed)
          IF( TRIM(electron_dynamics) == &
              electron_dynamics_allowed(i) ) allowed = .TRUE.
       END DO
       IF( .NOT. allowed ) &
          CALL errore( sub_name, ' electron_dynamics "'//&
                       & TRIM(electron_dynamics)//'" not allowed ',1)
       IF( emass <= 0.0_DP ) &
          CALL errore( sub_name, ' emass less or equal 0 ',1)
       IF( emass_cutoff <= 0.0_DP ) &
          CALL errore( sub_name, ' emass_cutoff less or equal 0 ',1)
       IF( ortho_eps <= 0.0_DP ) &
          CALL errore( sub_name, ' ortho_eps less or equal 0 ',1)
       IF( ortho_max < 1 ) &
          CALL errore( sub_name, ' ortho_max less than 1 ',1)
       IF( fnosee <= 0.0_DP ) &
          CALL errore( sub_name, ' fnosee less or equal 0 ',1)
       IF( ekincw <= 0.0_DP ) &
          CALL errore( sub_name, ' ekincw less or equal 0 ',1)
       IF( occupation_constraints ) &
          CALL errore( sub_name, ' occupation_constraints not yet implemented ',1)

!
       RETURN
     END SUBROUTINE
     !
     !
     !-----------------------------------------------------------------------
     SUBROUTINE ions_checkin( prog )
       !-----------------------------------------------------------------------
       !! Check input values for Namelist IONS
       !
       IMPLICIT NONE
       !
       CHARACTER(LEN=2)  :: prog
       !! specify the calling program
       !
       CHARACTER(LEN=20) :: sub_name = ' ions_checkin '
       INTEGER           :: i
       LOGICAL           :: allowed = .FALSE.
       !
       !
       allowed = .FALSE.
       DO i = 1, SIZE(ion_dynamics_allowed)
          IF( TRIM(ion_dynamics) == ion_dynamics_allowed(i) ) allowed = .TRUE.
       END DO
       IF( .NOT. allowed ) &
          CALL errore( sub_name, ' ion_dynamics "'// &
                       & TRIM(ion_dynamics)//'" not allowed ',1)
       IF( tempw <= 0.0_DP ) &
          CALL errore( sub_name,' tempw out of range ',1)
       IF( fnosep( 1 ) <= 0.0_DP ) &
          CALL errore( sub_name,' fnosep out of range ',1)
       IF( nhpcl > nhclm ) &
          CALL infomsg ( sub_name,' nhpcl should be less than nhclm')
       IF( nhpcl < 0 ) &
          CALL infomsg ( sub_name,' nhpcl out of range ')
       IF( ion_nstepe <= 0 ) &
          CALL errore( sub_name,' ion_nstepe out of range ',1)
       IF( ion_maxstep < 0 ) &
          CALL errore( sub_name,' ion_maxstep out of range ',1)
       !
       RETURN
       !
     END SUBROUTINE
     !
     !
     !-----------------------------------------------------------------------
     SUBROUTINE cell_checkin( prog )
       !-----------------------------------------------------------------------
       !! Check input values for Namelist CELL
       !
       IMPLICIT NONE
       !
       CHARACTER(LEN=2)  :: prog
       !! specify the calling program
       !
       CHARACTER(LEN=20) :: sub_name = ' cell_checkin '
       INTEGER           :: i
       LOGICAL           :: allowed = .FALSE.
       !
       !
       DO i = 1, SIZE(cell_dynamics_allowed)
          IF( TRIM(cell_dynamics) == &
              cell_dynamics_allowed(i) ) allowed = .TRUE.
       END DO
       IF( .NOT. allowed ) &
          CALL errore( sub_name, ' cell_dynamics "'// &
                       TRIM(cell_dynamics)//'" not allowed ',1)
       IF( wmass < 0.0_DP ) &
          CALL errore( sub_name,' wmass out of range ',1)
       IF( prog == 'CP' ) THEN
          IF( cell_factor /= 0.0_DP ) &
             CALL infomsg( sub_name,' cell_factor not used in CP ')
       END IF
       IF( cell_nstepe <= 0 ) &
          CALL errore( sub_name,' cell_nstepe out of range ',1)
       !
       RETURN
       !
     END SUBROUTINE
     !
     !
     !-----------------------------------------------------------------------
     SUBROUTINE wannier_checkin( prog )
       !-----------------------------------------------------------------------
       !! Check input values for Namelist WANNIER.
       !
       IMPLICIT NONE
       !
       CHARACTER(LEN=2)  :: prog
       !! specify the calling program
       !
       CHARACTER(LEN=20) :: sub_name = 'wannier_checkin'
       !
       IF ( calwf < 1 .OR. calwf > 5 ) &
          CALL errore( sub_name, ' calwf out of range ', 1 )
       !
       IF ( wfsd < 1 .OR. wfsd > 3 ) &
          CALL errore( sub_name, ' wfsd out of range ', 1 )      !
       !
       RETURN
       !
     END SUBROUTINE
     !
     !
     !----------------------------------------------------------------------
     SUBROUTINE wannier_ac_checkin( prog )
       !--------------------------------------------------------------------
       !! Check input values for Namelist WANNIER_NEW.
       !
       IMPLICIT NONE
       !
       CHARACTER(LEN=2)  :: prog
       !! specify the calling program
       !
       CHARACTER(LEN=20) :: sub_name = 'wannier_new_checkin'
       !
       !
       IF ( nwan > nwanx ) &
          CALL errore( sub_name, ' nwan out of range ', 1 )

       IF ( plot_wan_num < 0 .OR. plot_wan_num > nwan ) &
          CALL errore( sub_name, ' plot_wan_num out of range ', 1 )

       IF ( plot_wan_spin < 0 .OR. plot_wan_spin > 2 ) &
          CALL errore( sub_name, ' plot_wan_spin out of range ', 1 )
       !
       RETURN
       !
     END SUBROUTINE
     !
     !
     !-----------------------------------------------------------------------
     SUBROUTINE fcp_checkin( prog )
       !-----------------------------------------------------------------------
       !! Check input values for Namelist FCP.
       !
       IMPLICIT NONE
       !
       CHARACTER(LEN=2)  :: prog
       !! specify the calling program
       !
       CHARACTER(LEN=20) :: sub_name = ' fcp_checkin '
       INTEGER           :: i
       LOGICAL           :: allowed = .FALSE.
       !
       !
       IF( fcp_mu == fcp_not_set ) &
          CALL errore( sub_name,' fcp_mu is not set ', 1 )
       !
       allowed = .FALSE.
       DO i = 1, SIZE(fcp_dynamics_allowed)
          IF( TRIM(fcp_dynamics) == fcp_dynamics_allowed(i) ) allowed = .TRUE.
       END DO
       IF( .NOT. allowed ) &
          CALL errore(sub_name, ' fcp_dynamics '''//TRIM(fcp_dynamics)//''' not allowed ', 1)
       !
       IF( fcp_conv_thr < 0.0_DP ) &
          CALL errore( sub_name,' fcp_conv_thr out of range ', 1 )
       !
       IF( fcp_ndiis <= 0 ) &
          CALL errore( sub_name,' fcp_ndiis out of range ', 1 )
       !
       IF( fcp_rdiis <= 0.0_DP ) &
          CALL errore( sub_name,' fcp_rdiis out of range ', 1 )
       !
       !IF( fcp_mass <= 0.0_DP ) &
       !   CALL errore( sub_name,' fcp_mass out of range ', 1 )
       !
       IF( fcp_tempw <= 0.0_DP ) &
          CALL errore( sub_name,' fcp_tempw out of range ', 1 )
       !
       RETURN
       !
     END SUBROUTINE
     !
     !=----------------------------------------------------------------------=!
     !
     !  Check input values for Namelist RISM
     !
     !=----------------------------------------------------------------------=!
     !
     !-----------------------------------------------------------------------
     SUBROUTINE rism_checkin( prog )
       !-----------------------------------------------------------------------
       !
       IMPLICIT NONE
       !
       CHARACTER(LEN=2)  :: prog   ! ... specify the calling program
       CHARACTER(LEN=20) :: sub_name = ' rism_checkin '
       INTEGER           :: i, j
       LOGICAL           :: allowed = .FALSE.
       !
       !
       IF( nsolv < 1 ) &
          CALL errore( sub_name,' nsolv out of range ', 1 )
       !
       allowed = .FALSE.
       DO i = 1, SIZE(closure_allowed)
          IF( TRIM(closure) == closure_allowed(i) ) allowed = .TRUE.
       END DO
       IF( .NOT. allowed ) &
          CALL errore( sub_name, ' closure '''//TRIM(closure)//''' not allowed ', 1 )
       !
       IF( tempv <= 0.0_DP ) &
          CALL errore( sub_name,' tempv out of range ', 1 )
       !
       IF( ecutsolv < 0.0_DP ) &
          CALL errore( sub_name,' ecutsolv out of range ', 1 )
       !
       DO j = 1, SIZE(solute_lj)
         allowed = .FALSE.
         DO i = 1, SIZE(solute_lj_allowed)
            IF( TRIM(solute_lj(j)) == solute_lj_allowed(i) ) allowed = .TRUE.
         END DO
         IF( .NOT. allowed ) &
            CALL errore( sub_name, ' solute_lj '''//TRIM(solute_lj(j))//''' not allowed ', j )
       END DO
       !
       !IF( ANY(solute_epsilon <= 0.0_DP) ) &
       !   CALL errore( sub_name,' solute_epsilon out of range ', 1 )
       !
       !IF( ANY(solute_sigma <= 0.0_DP) ) &
       !   CALL errore( sub_name,' solute_sigma out of range ', 1 )
       !
       IF( rmax_lj <= 0.0_DP ) &
          CALL errore( sub_name,' rmax_lj out of range ', 1 )
       !
       IF( rmax1d <= 0.0_DP ) &
          CALL errore( sub_name,' rmax1d out of range ', 1 )
       !
       allowed = .FALSE.
       DO i = 1, SIZE(starting1d_allowed)
          IF( TRIM(starting1d) == starting1d_allowed(i) ) allowed = .TRUE.
       END DO
       IF( .NOT. allowed ) &
          CALL errore( sub_name, ' starting1d '''//TRIM(starting1d)//''' not allowed ', 1 )
       !
       allowed = .FALSE.
       DO i = 1, SIZE(starting3d_allowed)
          IF( TRIM(starting3d) == starting3d_allowed(i) ) allowed = .TRUE.
       END DO
       IF( .NOT. allowed ) &
          CALL errore( sub_name, ' starting3d '''//TRIM(starting3d)//''' not allowed ', 1 )
       !
       IF( smear1d <= 0.0_DP ) &
          CALL errore( sub_name,' smear1d out of range ', 1 )
       !
       IF( smear3d <= 0.0_DP ) &
          CALL errore( sub_name,' smear3d out of range ', 1 )
       !
       IF( rism1d_maxstep < 0 ) &
          CALL errore( sub_name,' rism1d_maxstep out of range ', 1 )
       !
       IF( rism3d_maxstep < 0 ) &
          CALL errore( sub_name,' rism3d_maxstep out of range ', 1 )
       !
       IF( rism1d_conv_thr < 0.0_DP ) &
          CALL errore( sub_name,' rism1d_conv_thr out of range ', 1 )
       !
       !IF( rism3d_conv_thr < 0.0_DP ) &
       !   CALL errore( sub_name,' rism3d_conv_thr out of range ', 1 )
       !
       IF( mdiis1d_size <= 0 ) &
          CALL errore( sub_name,' mdiis1d_size out of range ', 1 )
       !
       IF( mdiis3d_size <= 0 ) &
          CALL errore( sub_name,' mdiis3d_size out of range ', 1 )
       !
       !IF( mdiis1d_step < 0.0_DP .OR. 1.0_DP < mdiis1d_step ) &
       IF( 1.0_DP < mdiis1d_step ) &
          CALL errore( sub_name,' mdiis1d_step out of range ', 1 )
       !
       !IF( mdiis3d_step < 0.0_DP .OR. 1.0_DP < mdiis3d_step ) &
       IF( 1.0_DP < mdiis3d_step ) &
          CALL errore( sub_name,' mdiis3d_step out of range ', 1 )
       !
       IF( rism1d_bond_width < 0.0_DP ) &
          CALL errore( sub_name,' rism1d_bond_width out of range ', 1 )
       !
       IF( rism1d_dielectric > 0.0_DP .AND. rism1d_molesize <= 0.0_DP ) &
          CALL errore( sub_name,' rism1d_molesize out of range ', 1 )
       !
       IF( rism1d_nproc <= 0 ) &
          CALL errore( sub_name,' rism1d_nproc out of range ', 1 )
       !
       ! ... for Laue-RISM
       IF( TRIM(assume_isolated) == 'esm' ) THEN
          !
          IF( laue_nfit < 0 ) &
             CALL errore( sub_name,' laue_nfit out of range ', 1 )
          !
          IF( laue_expand_right <= 0.0_DP .AND. laue_expand_left <= 0.0_DP ) &
             CALL errore( sub_name,' laue_expand_right and/or laue_expand_left must be positive ', 1 )
          !
          allowed = .FALSE.
          DO i = 1, SIZE(laue_reference_allowed)
             IF( TRIM(laue_reference) == laue_reference_allowed(i) ) allowed = .TRUE.
          END DO
          IF( .NOT. allowed ) &
             CALL errore( sub_name, ' laue_reference '''//TRIM(laue_reference)//''' not allowed ', 1 )
          !
          allowed = .FALSE.
          DO i = 1, SIZE(laue_wall_allowed)
             IF( TRIM(laue_wall) == laue_wall_allowed(i) ) allowed = .TRUE.
          END DO
          IF( .NOT. allowed ) &
             CALL errore( sub_name, ' laue_wall '''//TRIM(laue_wall)//''' not allowed ', 1 )
          !
          IF ( TRIM(laue_wall) == 'manual' ) THEN
             !
             IF( laue_expand_right > 0.0_DP .AND. laue_expand_left > 0.0_DP ) THEN
                CALL errore( sub_name,' cannot use laue_wall with Solvent/Slab/Solvent ', 1 )
                !
             ELSE IF( laue_expand_right > 0.0_DP ) THEN
                IF( laue_wall_z < laue_starting_right ) &
                   CALL errore( sub_name,' laue_wall_z < laue_starting_right ', 1 )
                !
             ELSE IF( laue_expand_left > 0.0_DP ) THEN
                IF( laue_wall_z > laue_starting_left ) &
                   CALL errore( sub_name,' laue_wall_z > laue_starting_left ', 1 )
                !
             END IF
             !
          END IF
          !
          IF ( TRIM(laue_wall) /= 'none' ) THEN
             !
             IF( TRIM(laue_wall) == 'auto' .AND. &
                laue_expand_right > 0.0_DP .AND. laue_expand_left > 0.0_DP ) THEN
                ! NOP
                !
             ELSE
                !
                IF( laue_wall_rho <= 0.0_DP ) &
                   CALL errore( sub_name,' laue_wall_rho out of range ', 1 )
                !
                IF( laue_wall_epsilon <= 0.0_DP ) &
                   CALL errore( sub_name,' laue_wall_epsilon out of range ', 1 )
                !
                IF( laue_wall_sigma <= 0.0_DP ) &
                   CALL errore( sub_name,' laue_wall_sigma out of range ', 1 )
                !
             END IF
             !
          END IF
          !
       END IF
       !
       RETURN
       !
     END SUBROUTINE
     !
     !=----------------------------------------------------------------------=!
     !
     !  Set values according to the "calculation" variable
     !
     !
     !-----------------------------------------------------------------------
     SUBROUTINE fixval( prog )
       !-----------------------------------------------------------------------
       !!  Set values according to the "calculation" variable.
       !
       USE constants, ONLY : e2
       !
       IMPLICIT NONE
       !
       CHARACTER(LEN=2)  :: prog
       !! specify the calling program
       !
       CHARACTER(LEN=20) :: sub_name = ' fixval '
       !
       !
       SELECT CASE( TRIM( calculation ) )
          CASE ('scf', 'ensemble')
             IF( prog == 'CP' ) THEN
                 electron_dynamics = 'damp'
                 ion_dynamics      = 'none'
                 cell_dynamics     = 'none'
             END IF
          CASE ('nscf', 'bands')
             IF( prog == 'CP' ) occupations = 'bogus'
             IF( prog == 'CP' ) electron_dynamics = 'damp'
          CASE ( 'cp-wf' )
             IF( prog == 'CP' ) THEN
                electron_dynamics = 'damp'
                ion_dynamics      = 'damp'
             END IF
             IF ( prog == 'PW' ) &
                CALL errore( sub_name, ' calculation ' // &
                           & TRIM( calculation ) // ' not implemented ', 1 )
          CASE ( 'vc-cp-wf' )
             IF( prog == 'CP' ) THEN
                electron_dynamics = 'verlet'
                ion_dynamics      = 'verlet'
                cell_dynamics     = 'pr'
             ELSE IF( prog == 'PW' ) THEN
                CALL errore( sub_name, ' calculation ' // &
                           & TRIM( calculation ) // ' not implemented ', 1 )
             END IF
             !
!=========================================================================
!Lingzhu Kong
          CASE ( 'cp-wf-nscf' )
             IF( prog == 'CP' ) THEN
                occupations       = 'fixed'
                electron_dynamics = 'damp'
                ion_dynamics      = 'damp'
             END IF
             IF ( prog == 'PW' ) &
                CALL errore( sub_name, ' calculation ' // &
                           & TRIM( calculation ) // ' not implemented ', 1 )
!=========================================================================
          CASE ('relax')
             IF( prog == 'CP' ) THEN
                electron_dynamics = 'damp'
                ion_dynamics      = 'damp'
             ELSE IF( prog == 'PW' ) THEN
                ion_dynamics = 'bfgs'
                IF (lfcp) fcp_dynamics = 'bfgs'
             END IF
          CASE ( 'md', 'cp' )
             IF( prog == 'CP' ) THEN
                electron_dynamics = 'verlet'
                ion_dynamics      = 'verlet'
             ELSE IF( prog == 'PW' ) THEN
                ion_dynamics = 'verlet'
                IF (lfcp) fcp_dynamics = 'velocity-verlet'
             END IF
          CASE ('vc-relax')
             IF( prog == 'CP' ) THEN
                electron_dynamics = 'damp'
                ion_dynamics      = 'damp'
                cell_dynamics     = 'damp-pr'
             ELSE IF( prog == 'PW' ) THEN
                ion_dynamics = 'bfgs'
                cell_dynamics= 'bfgs'
                IF (lfcp) fcp_dynamics = 'bfgs'
             END IF
          CASE ( 'vc-md', 'vc-cp' )
             IF( prog == 'CP' ) THEN
                electron_dynamics = 'verlet'
                ion_dynamics      = 'verlet'
                cell_dynamics     = 'pr'
             ELSE IF( prog == 'PW' ) THEN
                ion_dynamics = 'beeman'
             END IF
             !
          CASE DEFAULT
             !
             CALL errore( sub_name,' calculation '// &
                        & TRIM(calculation)//' not implemented ', 1 )
             !
       END SELECT
       !
       IF ( prog == 'PW' ) THEN
          !
          IF ( calculation == 'nscf' .OR. calculation == 'bands'  ) THEN
             !
             startingpot = 'file'
             startingwfc = 'atomic+random'
             IF ( trism ) THEN
                starting1d = 'fix'
                starting3d = 'file'
             END IF
             !
          ELSE IF ( restart_mode == "from_scratch" ) THEN
             !
             startingwfc = 'atomic+random'
             startingpot = 'atomic'
             IF ( trism ) THEN
                starting1d = 'zero'
                starting3d = 'zero'
             END IF
             !
          ELSE
             !
             startingwfc = 'file'
             startingpot = 'file'
             IF ( trism ) THEN
                starting1d = 'file'
                starting3d = 'file'
             END IF
             !
          END IF
          !
       ELSE IF ( prog == 'CP' ) THEN
          !
          startingwfc = 'random'
          startingpot = ' '
          !
       END IF
       !
       IF ( TRIM( sic ) /= 'none' ) THEN
         force_pairing = ( nspin == 2 .AND. ( tot_magnetization==0._dp .OR. &
                                              tot_magnetization==1._dp ) )
       END IF
       !
       RETURN
       !
     END SUBROUTINE
     !
     !
     !-----------------------------------------------------------------------
     SUBROUTINE read_namelists( prog_, unit )
       !-----------------------------------------------------------------------
       !! Namelist parsing main routine. This routine reads data from standard
       !! input and puts them into module-scope variables (accessible from other
       !! routines by including this module, or the one that contains them).
       !  ----------------------------------------------
       !
       ! ... declare modules
       !
       USE io_global, ONLY : ionode, ionode_id
       USE mp,        ONLY : mp_bcast
       USE mp_images, ONLY : intra_image_comm
       !
       IMPLICIT NONE
       !
       ! ... declare variables
       !
       CHARACTER(LEN=*) :: prog_
       !! specifies the calling program, allowed:  
       !! prog = 'PW'     pwscf  
       !! prog = 'CP'     cp  
       !! prog = 'PW+iPi' pwscf + i-Pi
       !
       INTEGER, INTENT(IN), optional :: unit
       !
       ! ... declare other variables
       !
       CHARACTER(LEN=2) :: prog
       INTEGER :: ios
       INTEGER :: unit_loc=5
       !
       ! ... end of declarations
       !
       !  ----------------------------------------------
       !
       IF(PRESENT(unit)) unit_loc = unit
       !
       prog = prog_(1:2) ! Allowed: 'PW' or 'CP'
       IF( prog /= 'PW' .AND. prog /= 'CP' ) &
          CALL errore( ' read_namelists ', ' unknown calling program ', 1 )
       !
       ! ... default settings for all namelists
       !
       CALL control_defaults( prog )
       CALL system_defaults( prog )
       CALL electrons_defaults( prog )
       CALL ions_defaults( prog )
       CALL cell_defaults( prog )
       CALL fcp_defaults( prog, .FALSE. )
       CALL rism_defaults( prog )
       !
       ! ... Here start reading standard input file
       !
       !
       ! ... CONTROL namelist
       !
       ios = 0
       IF( ionode ) THEN
          READ( unit_loc, control, iostat = ios )
       END IF
       CALL check_namelist_read(ios, unit_loc, "control")
       !
       CALL control_bcast( )
       CALL control_checkin( prog )
       !
       ! ... fixval changes some default values according to the value
       ! ... of "calculation" read in CONTROL namelist
       !
       CALL fixval( prog )
       !
       ! ... SYSTEM namelist
       !
       ios = 0
       IF( ionode ) THEN
          READ( unit_loc, system, iostat = ios )
       END IF
       CALL check_namelist_read(ios, unit_loc, "system")
       !
       CALL system_bcast( )
       !
       CALL system_checkin( prog )
       !
       ! ... ELECTRONS namelist
       !
       ios = 0
       IF( ionode ) THEN
          READ( unit_loc, electrons, iostat = ios )
       END IF
       CALL check_namelist_read(ios, unit_loc, "electrons")
       !
       CALL electrons_bcast( )
       CALL electrons_checkin( prog )
       !
       ! ... IONS namelist - must be read only if ionic motion is expected,
       ! ...                 or if code called by i-Pi via run_driver
       !
       ios = 0
       IF ( ionode ) THEN
          IF ( ( TRIM( calculation ) /= 'nscf'  .AND. &
                 TRIM( calculation ) /= 'bands' ) .OR. &
               ( TRIM( prog_ ) == 'PW+iPi' ) ) THEN
             READ( unit_loc, ions, iostat = ios )
          END IF
          !
          ! SCF might (optionally) have &ions :: ion_positions = 'from_file'
          !
          IF ( (ios /= 0) .AND. TRIM( calculation ) == 'scf' ) THEN
             ! presumably, not found: rewind the file pointer to the location
             ! of the previous present section, in this case electrons
             REWIND( unit_loc )
             READ( unit_loc, electrons, iostat = ios )
          END IF
          !
       END IF
       !
       CALL check_namelist_read(ios, unit_loc, "ions")
       !
       CALL ions_bcast( )
       CALL ions_checkin( prog )
       !
       ! ... CELL namelist
       !
       ios = 0
       IF( ionode ) THEN
          IF( TRIM( calculation ) == 'vc-relax' .OR. &
              TRIM( calculation ) == 'vc-cp'    .OR. &
              TRIM( calculation ) == 'vc-md'    .OR. &
              TRIM( calculation ) == 'vc-md'    .OR. & 
              TRIM( calculation ) == 'vc-cp-wf') THEN
             READ( unit_loc, cell, iostat = ios )
          END IF
       END IF
       CALL check_namelist_read(ios, unit_loc, "cell")
       !
       CALL cell_bcast()
       CALL cell_checkin( prog )
       !
       ios = 0
       IF( ionode ) THEN
          if (tabps) then
             READ( unit_loc, press_ai, iostat = ios )
          end if
       END IF
       CALL check_namelist_read(ios, unit_loc, "press_ai")
       !
       CALL press_ai_bcast()
       !
       ! ... WANNIER NAMELIST
       !
       CALL wannier_defaults( prog )
       ios = 0
       IF( ionode ) THEN
          IF( TRIM( calculation ) == 'cp-wf'       .OR. &
              TRIM( calculation ) == 'vc-cp-wf'    .OR. &
              TRIM( calculation ) == 'cp-wf-nscf') THEN
             READ( unit_loc, wannier, iostat = ios )
          END IF
       END IF
       CALL check_namelist_read(ios, unit_loc, "wannier")
       !
       CALL wannier_bcast()
       CALL wannier_checkin( prog )
       !
       ! ... WANNIER_NEW NAMELIST
       !
       CALL wannier_ac_defaults( prog )
       ios = 0
       IF( ionode ) THEN
          IF( use_wannier ) THEN
             READ( unit_loc, wannier_ac, iostat = ios )
          END IF
       END IF
       CALL check_namelist_read(ios, unit_loc, "wannier_ac")
       !
       CALL wannier_ac_bcast()
       CALL wannier_ac_checkin( prog )
       !
       ! ... FCP namelist
       !
       IF( lfcp ) THEN
          CALL fcp_defaults( prog, .TRUE. )
          !
          ios = 0
          IF( ionode ) THEN
             READ( unit_loc, fcp, iostat = ios )
          END IF
          CALL check_namelist_read(ios, unit_loc, "fcp")
          !
          CALL fcp_bcast( )
          CALL fcp_checkin( prog )
       END IF
       !
       ! ... RISM namelist
       !
       IF( trism ) THEN
          ios = 0
          IF( ionode ) THEN
             READ( unit_loc, rism, iostat = ios )
          END IF
          CALL check_namelist_read(ios, unit_loc, "rism")
          !
          CALL rism_bcast( )
          CALL rism_checkin( prog )
       END IF
       !
       RETURN
       !
     END SUBROUTINE read_namelists
     !
     SUBROUTINE check_namelist_read(ios, unit_loc, nl_name)
       USE io_global, ONLY : ionode, ionode_id
       USE mp,        ONLY : mp_bcast
       USE mp_images, ONLY : intra_image_comm
       !
       IMPLICIT NONE
       INTEGER,INTENT(in) :: ios, unit_loc
       CHARACTER(LEN=*) :: nl_name
       CHARACTER(len=512) :: line
       INTEGER :: ios2
       !
       IF( ionode ) THEN
         ios2=0
         IF (ios /=0) THEN
           BACKSPACE(unit_loc)
           READ(unit_loc,'(A512)', iostat=ios2) line
         END IF
       END IF

       CALL mp_bcast( ios2, ionode_id, intra_image_comm )
       IF( ios2 /= 0 ) THEN
          CALL errore( ' read_namelists ', ' could not find namelist &'//TRIM(nl_name), 2)
       ENDIF
       !
       CALL mp_bcast( ios, ionode_id, intra_image_comm )
       CALL mp_bcast( line, ionode_id, intra_image_comm )
       IF( ios /= 0 ) THEN
          CALL errore( ' read_namelists ', &
                       ' bad line in namelist &'//TRIM(nl_name)//&
                       ': "'//TRIM(line)//'" (error could be in the previous line)',&
                       1 )
       END IF
       !
     END SUBROUTINE check_namelist_read
     !
END MODULE read_namelists_module
