mirror of https://gitlab.com/QEF/q-e.git
1817 lines
62 KiB
Fortran
1817 lines
62 KiB
Fortran
!
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! Copyright (C) 2002-2005 Quantum-ESPRESSO group
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! This file is distributed under the terms of the
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! GNU General Public License. See the file `License'
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! in the root directory of the present distribution,
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! or http://www.gnu.org/copyleft/gpl.txt .
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!
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!----------------------------------------------------------------------------
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MODULE read_namelists_module
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!----------------------------------------------------------------------------
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!
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! ... this module handles the reading of input namelists
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! ... written by: Carlo Cavazzoni
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! --------------------------------------------------
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!
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USE kinds, ONLY : DP
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USE input_parameters
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!
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IMPLICIT NONE
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!
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SAVE
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!
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PRIVATE
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!
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REAL(DP), PARAMETER :: sm_not_set = -20.D0
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!
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PUBLIC :: read_namelists, sm_not_set
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!
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! ... end of module-scope declarations
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!
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! ----------------------------------------------
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!
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CONTAINS
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!
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!=-----------------------------------------------------------------------=!
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!
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! Variables initialization for Namelist CONTROL
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!
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!=-----------------------------------------------------------------------=!
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!
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!-----------------------------------------------------------------------
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SUBROUTINE control_defaults( prog )
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!-----------------------------------------------------------------------
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!
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IMPLICIT NONE
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!
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CHARACTER(LEN=2) :: prog ! ... specify the calling program
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!
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!
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IF ( prog == 'PW' ) THEN
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title = ' '
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calculation = 'scf'
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ELSE
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title = 'MD Simulation'
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calculation = 'cp'
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END IF
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verbosity = 'default'
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IF( prog == 'PW' ) restart_mode = 'from_scratch'
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IF( prog == 'CP' ) restart_mode = 'restart'
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nstep = 50
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IF( prog == 'PW' ) iprint = 100000
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IF( prog == 'CP' ) iprint = 10
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IF( prog == 'PW' ) isave = 0
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IF( prog == 'CP' ) isave = 100
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!
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tstress = .FALSE.
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tprnfor = .FALSE.
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!
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IF( prog == 'PW' ) dt = 20.D0
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IF( prog == 'CP' ) dt = 1.D0
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!
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ndr = 50
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ndw = 50
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!
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! ... use the path specified as outdir and the filename prefix to store
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! ... the output
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!
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outdir = './'
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scradir = './'
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IF( prog == 'PW' ) prefix = 'pwscf'
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IF( prog == 'CP' ) prefix = 'cp'
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!
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! ... directory containing the pseudopotentials
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!
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pseudo_dir = './'
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refg = 0.05d0
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max_seconds = 1.D+7
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ekin_conv_thr = 1.D-6
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etot_conv_thr = 1.D-4
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forc_conv_thr = 1.D-3
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disk_io = 'default'
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dipfield = .FALSE.
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lberry = .FALSE.
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gdir = 0
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nppstr = 0
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wf_collect = .FALSE.
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printwfc = -1
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lelfield = .FALSE.
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nberrycyc = 1
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!
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RETURN
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!
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END SUBROUTINE
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!
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!=----------------------------------------------------------------------=!
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!
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! Variables initialization for Namelist SYSTEM
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!
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!=----------------------------------------------------------------------=!
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!
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!-----------------------------------------------------------------------
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SUBROUTINE system_defaults( prog )
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!-----------------------------------------------------------------------
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!
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IMPLICIT NONE
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!
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CHARACTER(LEN=2) :: prog ! ... specify the calling program
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!
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!
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ibrav = -1
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celldm = (/ 0.D0, 0.D0, 0.D0, 0.D0, 0.D0, 0.D0 /)
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a = 0.D0
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b = 0.D0
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c = 0.D0
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cosab = 0.D0
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cosac = 0.D0
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cosbc = 0.D0
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nat = 0
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ntyp = 0
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nbnd = 0
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nelec = 0.D0
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tot_charge = 0.D0
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tot_magnetization = -1
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multiplicity = 0
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ecutwfc = 0.D0
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ecutrho = 0.D0
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nr1 = 0
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nr2 = 0
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nr3 = 0
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nr1s = 0
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nr2s = 0
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nr3s = 0
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nr1b = 3
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nr2b = 3
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nr3b = 3
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occupations = 'fixed'
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smearing = 'gaussian'
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degauss = 0.D0
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nelup = 0.D0
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neldw = 0.D0
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nspin = 1
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nosym = .FALSE.
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ecfixed = 0.D0
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qcutz = 0.D0
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q2sigma = 0.01D0
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xc_type = 'none'
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input_dft = 'none'
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!
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! ... set starting_magnetization to an invalid value:
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! ... in PW starting_magnetization MUST be set for at least one atomic type
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! ... in CP starting_magnetization MUST REMAIN UNSET
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!
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starting_magnetization = sm_not_set
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IF ( prog == 'PW' ) THEN
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!
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starting_ns_eigenvalue = -1.D0
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U_projection_type = 'atomic'
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!
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END IF
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lda_plus_U = .FALSE.
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Hubbard_U = 0.D0
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Hubbard_alpha = 0.D0
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edir = 1
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emaxpos = 0.5D0
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eopreg = 0.1D0
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eamp = 1.0D-3
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!
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! ... postprocessing of DOS & phonons & el-ph
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la2F = .FALSE.
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!
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! ... non collinear program variables
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!
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lspinorb = .FALSE.
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noncolin = .FALSE.
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lambda = 1.0
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constrained_magnetization= 'none'
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fixed_magnetization = 0.d0
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B_field = 0.d0
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angle1 = 0.0
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angle2 = 0.0
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report = 1
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!
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RETURN
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!
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END SUBROUTINE
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!
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!=----------------------------------------------------------------------=!
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!
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! Variables initialization for Namelist ELECTRONS
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!
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!=----------------------------------------------------------------------=!
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!
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!-----------------------------------------------------------------------
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SUBROUTINE electrons_defaults( prog )
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!-----------------------------------------------------------------------
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!
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IMPLICIT NONE
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!
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CHARACTER(LEN=2) :: prog ! ... specify the calling program
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!
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!
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emass = 400.D0
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emass_cutoff = 2.5D0
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orthogonalization = 'ortho'
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ortho_eps = 1.D-8
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ortho_max = 20
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electron_maxstep = 100
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!
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! ... ( 'sd' | 'cg' | 'damp' | 'verlet' | 'none' | 'diis' )
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!
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electron_dynamics = 'none'
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electron_damping = 0.1D0
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!
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! ... ( 'zero' | 'default' )
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!
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electron_velocities = 'default'
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!
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! ... ( 'nose' | 'not_controlled' | 'rescaling')
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!
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electron_temperature = 'not_controlled'
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ekincw = 0.001D0
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fnosee = 1.D0
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ampre = 0.D0
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grease = 1.D0
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IF ( prog == 'PW' ) THEN
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!
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startingwfc = 'atomic'
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startingpot = 'atomic'
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!
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ELSE
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!
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startingwfc = 'random'
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startingpot = ' '
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!
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END IF
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conv_thr = 1.D-6
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empty_states_nbnd = 0
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empty_states_maxstep = 100
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empty_states_ethr = 0.D0
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diis_size = 4
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diis_nreset = 3
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diis_hcut = 1.D0
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diis_wthr = 0.D0
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diis_delt = 0.D0
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diis_maxstep = 100
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diis_rot = .FALSE.
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diis_fthr = 0.D0
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diis_temp = 0.D0
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diis_achmix = 0.D0
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diis_g0chmix = 0.D0
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diis_g1chmix = 0.D0
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diis_nchmix = 3
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diis_nrot = 3
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diis_rothr = 0.D0
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diis_ethr = 0.D0
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diis_chguess = .FALSE.
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mixing_mode = 'plain'
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mixing_fixed_ns = 0
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mixing_beta = 0.7D0
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mixing_ndim = 8
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diagonalization = ' '
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diago_thr_init = 0.D0
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diago_cg_maxiter = 20
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diago_david_ndim = 4
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diago_diis_ndim = 3
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diago_full_acc = .FALSE.
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!
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sic = 'none'
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sic_epsilon = 0.D0
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sic_alpha = 0.D0
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force_pairing = .false.
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!
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fermi_energy = 0.D0
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n_inner = 2
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rotation_dynamics = "line-minimization"
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occupation_dynamics = "line-minimization"
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rotmass = 0.D0
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occmass = 0.D0
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rotation_damping = 0.D0
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occupation_damping = 0.D0
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!
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tcg = .FALSE.
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maxiter = 40
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passop = 0.3D0
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etresh = 1.D-6
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!
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epol = 3
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efield = 0.D0
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epol2 = 3
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efield2 = 0.d0
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!
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RETURN
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!
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END SUBROUTINE
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!
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!=----------------------------------------------------------------------=!
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!
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! Variables initialization for Namelist IONS
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!
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!=----------------------------------------------------------------------=!
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!
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!-----------------------------------------------------------------------
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SUBROUTINE ions_defaults( prog )
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!-----------------------------------------------------------------------
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!
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IMPLICIT NONE
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!
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CHARACTER(LEN=2) :: prog ! ... specify the calling program
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!
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!
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! ... ( 'full' | 'coarse-grained' )
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!
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phase_space = 'full'
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!
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! ... ( 'sd' | 'cg' | 'damp' | 'verlet' | 'none' | 'bfgs' | 'beeman' )
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!
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ion_dynamics = 'none'
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ion_radius = 0.5D0
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ion_damping = 0.1
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!
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! ... ( 'default' | 'from_input' )
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!
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ion_positions = 'default'
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!
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! ... ( 'zero' | 'default' | 'from_input' )
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!
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ion_velocities = 'default'
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!
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! ... ( 'nose' | 'not_controlled' | 'rescaling' | 'langevin' )
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!
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ion_temperature = 'not_controlled'
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!
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tempw = 300.D0
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fnosep = -1.0D0
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fnosep(1) = 1.0D0
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nhpcl = 0
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nhptyp = 0
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ndega = 0
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tranp = .FALSE.
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amprp = 0.D0
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greasp = 1.D0
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tolp = 100.D0
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ion_nstepe = 1
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ion_maxstep = 100
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delta_t = 1.D0
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nraise = 100
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!
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refold_pos = .FALSE.
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remove_rigid_rot = .FALSE.
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!
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upscale = 10.D0
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pot_extrapolation = 'atomic'
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wfc_extrapolation = 'none'
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!
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!
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! ... defaults for "path" optimisations variables
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!
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num_of_images = 0
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first_last_opt = .FALSE.
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use_masses = .FALSE.
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write_save = .FALSE.
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use_freezing = .FALSE.
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opt_scheme = 'quick-min'
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temp_req = 0.D0
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ds = 1.D0
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path_thr = 0.05D0
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CI_scheme = 'no-CI'
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k_max = 0.1D0
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k_min = 0.1D0
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fixed_tan = .FALSE.
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!
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! ... BFGS defaults
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!
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bfgs_ndim = 1
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trust_radius_max = 0.8D0 ! bohr
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trust_radius_min = 1.D-4 ! bohr
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trust_radius_ini = 0.5D0 ! bohr
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w_1 = 0.01D0
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w_2 = 0.50D0
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!
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sic_rloc = 0.D0
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!
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! ... SMD defaults (Y.K. 15/04/2004 )
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!
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smd_polm = .FALSE.
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smd_kwnp = 2
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smd_linr = .FALSE.
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smd_stcd = .FALSE.
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smd_stcd1 = 0
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smd_stcd2 = 0
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smd_stcd3 = 0
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smd_codf = 50
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smd_forf = 50
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smd_smwf = 1
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smd_lmfreq = 1
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smd_tol = 1.D-4
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smd_maxlm = 10
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smd_smcp = .TRUE.
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smd_smopt = .FALSE.
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smd_smlm = .FALSE.
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smd_splc = .FALSE.
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smd_spal = 1.D0
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smd_ene_ini = 1.D0
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smd_ene_fin = 1.D0
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!
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! ... meta-dynamics defaults
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!
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fe_step = 0.4D0
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fe_nstep = 100
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shake_nstep = 10
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g_amplitude = 0.005D0
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!
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RETURN
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!
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END SUBROUTINE
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!
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!=----------------------------------------------------------------------=!
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!
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! Variables initialization for Namelist CELL
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!
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!=----------------------------------------------------------------------=!
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!
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!-----------------------------------------------------------------------
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SUBROUTINE cell_defaults( prog )
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!-----------------------------------------------------------------------
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!
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IMPLICIT NONE
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!
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CHARACTER(LEN=2) :: prog ! ... specify the calling program
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!
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!
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cell_parameters = 'default'
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!
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! ... ( 'sd' | 'pr' | 'none' | 'w' | 'damp-pr' | 'damp-w' )
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!
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cell_dynamics = 'none'
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!
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! ... ( 'zero' | 'default' )
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!
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cell_velocities = 'default'
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press = 0.D0
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wmass = 0.D0
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!
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! ... ( 'nose' | 'not_controlled' | 'rescaling' )
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!
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cell_temperature = 'not_controlled'
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temph = 0.D0
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fnoseh = 1.D0
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greash = 1.D0
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!
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! ... ('all'* | 'volume' | 'x' | 'y' | 'z' | 'xy' | 'xz' | 'yz' | 'xyz' )
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!
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cell_dofree = 'all'
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cell_factor = 0.D0
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cell_nstepe = 1
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cell_damping = 0.D0
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press_conv_thr = 0.5D0
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!
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RETURN
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!
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END SUBROUTINE
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!
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!=----------------------------------------------------------------------=!
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!
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! Variables initialization for Namelist PHONON
|
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!
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!=----------------------------------------------------------------------=!
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!
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!-----------------------------------------------------------------------
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SUBROUTINE phonon_defaults( prog )
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!-----------------------------------------------------------------------
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!
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IMPLICIT NONE
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!
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CHARACTER(LEN=2) :: prog ! ... specify the calling program
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!
|
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!
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modenum = 0
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xqq = 0.D0
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!
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RETURN
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!
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END SUBROUTINE
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!
|
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!=----------------------------------------------------------------------=!
|
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!
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! Variables initialization for Namelist WANNIER
|
|
!
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!-----------------------------------------------------------------------
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SUBROUTINE wannier_defaults( prog )
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!-----------------------------------------------------------------------
|
|
!
|
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IMPLICIT NONE
|
|
!
|
|
CHARACTER(LEN=2) :: prog ! ... specify the calling program
|
|
!
|
|
!
|
|
wf_efield = .FALSE.
|
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wf_switch = .FALSE.
|
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!
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sw_len = 1
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!
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efx0 = 0.D0
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efy0 = 0.D0
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efz0 = 0.D0
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efx1 = 0.D0
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efy1 = 0.D0
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efz1 = 0.D0
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!
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wfsd = .FALSE.
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!
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wfdt = 5.D0
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maxwfdt = 0.3D0
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wf_q = 1500.D0
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wf_friction = 0.3D0
|
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!
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nit = 10
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nsd = 10
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nsteps = 20
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!
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tolw = 1.D-8
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!
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adapt = .TRUE.
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!
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calwf = 3
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nwf = 0
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wffort = 40
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!
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writev = .FALSE.
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!
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RETURN
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!
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END SUBROUTINE
|
|
!
|
|
!=----------------------------------------------------------------------=!
|
|
!
|
|
! Broadcast variables values for Namelist CONTROL
|
|
!
|
|
!=----------------------------------------------------------------------=!
|
|
!
|
|
!-----------------------------------------------------------------------
|
|
SUBROUTINE control_bcast()
|
|
!-----------------------------------------------------------------------
|
|
!
|
|
USE io_global, ONLY : ionode_id
|
|
USE mp, ONLY : mp_bcast
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
CALL mp_bcast( title, ionode_id )
|
|
CALL mp_bcast( calculation, ionode_id )
|
|
CALL mp_bcast( verbosity, ionode_id )
|
|
CALL mp_bcast( restart_mode, ionode_id )
|
|
CALL mp_bcast( nstep, ionode_id )
|
|
CALL mp_bcast( iprint, ionode_id )
|
|
CALL mp_bcast( isave, ionode_id )
|
|
CALL mp_bcast( tstress, ionode_id )
|
|
CALL mp_bcast( tprnfor, ionode_id )
|
|
CALL mp_bcast( dt, ionode_id )
|
|
CALL mp_bcast( ndr, ionode_id )
|
|
CALL mp_bcast( ndw, ionode_id )
|
|
CALL mp_bcast( outdir, ionode_id )
|
|
CALL mp_bcast( wfcdir, ionode_id )
|
|
CALL mp_bcast( scradir, ionode_id )
|
|
CALL mp_bcast( prefix, ionode_id )
|
|
CALL mp_bcast( max_seconds, ionode_id )
|
|
CALL mp_bcast( ekin_conv_thr, ionode_id )
|
|
CALL mp_bcast( etot_conv_thr, ionode_id )
|
|
CALL mp_bcast( forc_conv_thr, ionode_id )
|
|
CALL mp_bcast( pseudo_dir, ionode_id )
|
|
CALL mp_bcast( refg, ionode_id )
|
|
CALL mp_bcast( disk_io, ionode_id )
|
|
CALL mp_bcast( tqr, ionode_id )
|
|
CALL mp_bcast( tefield, ionode_id )
|
|
CALL mp_bcast( tefield2, ionode_id )
|
|
CALL mp_bcast( dipfield, ionode_id )
|
|
CALL mp_bcast( lberry, ionode_id )
|
|
CALL mp_bcast( gdir, ionode_id )
|
|
CALL mp_bcast( nppstr, ionode_id )
|
|
CALL mp_bcast( wf_collect, ionode_id )
|
|
CALL mp_bcast( printwfc, ionode_id )
|
|
CALL mp_bcast( lelfield, ionode_id )
|
|
CALL mp_bcast( nberrycyc, ionode_id )
|
|
!
|
|
RETURN
|
|
!
|
|
END SUBROUTINE
|
|
!
|
|
!=----------------------------------------------------------------------=!
|
|
!
|
|
! Broadcast variables values for Namelist SYSTEM
|
|
!
|
|
!=----------------------------------------------------------------------=!
|
|
!
|
|
!-----------------------------------------------------------------------
|
|
SUBROUTINE system_bcast()
|
|
!-----------------------------------------------------------------------
|
|
!
|
|
USE io_global, ONLY : ionode_id
|
|
USE mp, ONLY : mp_bcast
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
CALL mp_bcast( ibrav, ionode_id )
|
|
CALL mp_bcast( celldm, ionode_id )
|
|
CALL mp_bcast( a, ionode_id )
|
|
CALL mp_bcast( b, ionode_id )
|
|
CALL mp_bcast( c, ionode_id )
|
|
CALL mp_bcast( cosab, ionode_id )
|
|
CALL mp_bcast( cosac, ionode_id )
|
|
CALL mp_bcast( cosbc, ionode_id )
|
|
CALL mp_bcast( nat, ionode_id )
|
|
CALL mp_bcast( ntyp, ionode_id )
|
|
CALL mp_bcast( nbnd, ionode_id )
|
|
CALL mp_bcast( nelec, ionode_id )
|
|
CALL mp_bcast( tot_charge, ionode_id )
|
|
CALL mp_bcast( tot_magnetization, ionode_id )
|
|
CALL mp_bcast( multiplicity, ionode_id )
|
|
CALL mp_bcast( ecutwfc, ionode_id )
|
|
CALL mp_bcast( ecutrho, ionode_id )
|
|
CALL mp_bcast( nr1, ionode_id )
|
|
CALL mp_bcast( nr2, ionode_id )
|
|
CALL mp_bcast( nr3, ionode_id )
|
|
CALL mp_bcast( nr1s, ionode_id )
|
|
CALL mp_bcast( nr2s, ionode_id )
|
|
CALL mp_bcast( nr3s, ionode_id )
|
|
CALL mp_bcast( nr1b, ionode_id )
|
|
CALL mp_bcast( nr2b, ionode_id )
|
|
CALL mp_bcast( nr3b, ionode_id )
|
|
CALL mp_bcast( occupations, ionode_id )
|
|
CALL mp_bcast( smearing, ionode_id )
|
|
CALL mp_bcast( degauss, ionode_id )
|
|
CALL mp_bcast( nelup, ionode_id )
|
|
CALL mp_bcast( neldw, ionode_id )
|
|
CALL mp_bcast( nspin, ionode_id )
|
|
CALL mp_bcast( nosym, ionode_id )
|
|
CALL mp_bcast( ecfixed, ionode_id )
|
|
CALL mp_bcast( qcutz, ionode_id )
|
|
CALL mp_bcast( q2sigma, ionode_id )
|
|
CALL mp_bcast( xc_type, ionode_id )
|
|
CALL mp_bcast( input_dft, ionode_id )
|
|
#ifdef EXX
|
|
CALL mp_bcast( x_gamma_extrapolation, ionode_id )
|
|
CALL mp_bcast( nqx1, ionode_id )
|
|
CALL mp_bcast( nqx2, ionode_id )
|
|
CALL mp_bcast( nqx3, ionode_id )
|
|
#endif
|
|
CALL mp_bcast( starting_magnetization, ionode_id )
|
|
CALL mp_bcast( starting_ns_eigenvalue, ionode_id )
|
|
CALL mp_bcast( U_projection_type, ionode_id )
|
|
CALL mp_bcast( lda_plus_U, ionode_id )
|
|
CALL mp_bcast( Hubbard_U, ionode_id )
|
|
CALL mp_bcast( Hubbard_alpha, ionode_id )
|
|
CALL mp_bcast( edir, ionode_id )
|
|
CALL mp_bcast( emaxpos, ionode_id )
|
|
CALL mp_bcast( eopreg, ionode_id )
|
|
CALL mp_bcast( eamp, ionode_id )
|
|
CALL mp_bcast( la2F, ionode_id )
|
|
!
|
|
! ... non collinear broadcast
|
|
!
|
|
CALL mp_bcast( lspinorb, ionode_id )
|
|
CALL mp_bcast( noncolin, ionode_id )
|
|
CALL mp_bcast( angle1, ionode_id )
|
|
CALL mp_bcast( angle2, ionode_id )
|
|
CALL mp_bcast( report, ionode_id )
|
|
CALL mp_bcast( constrained_magnetization, ionode_id )
|
|
CALL mp_bcast( B_field, ionode_id )
|
|
CALL mp_bcast( fixed_magnetization, ionode_id )
|
|
CALL mp_bcast( lambda, ionode_id )
|
|
!
|
|
RETURN
|
|
!
|
|
END SUBROUTINE
|
|
!
|
|
!=----------------------------------------------------------------------=!
|
|
!
|
|
! Broadcast variables values for Namelist ELECTRONS
|
|
!
|
|
!=----------------------------------------------------------------------=!
|
|
!
|
|
!-----------------------------------------------------------------------
|
|
SUBROUTINE electrons_bcast()
|
|
!-----------------------------------------------------------------------
|
|
!
|
|
USE io_global, ONLY : ionode_id
|
|
USE mp, ONLY : mp_bcast
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
CALL mp_bcast( emass, ionode_id )
|
|
CALL mp_bcast( emass_cutoff, ionode_id )
|
|
CALL mp_bcast( orthogonalization, ionode_id )
|
|
CALL mp_bcast( electron_maxstep, ionode_id )
|
|
CALL mp_bcast( ortho_eps, ionode_id )
|
|
CALL mp_bcast( ortho_max, ionode_id )
|
|
CALL mp_bcast( electron_dynamics, ionode_id )
|
|
CALL mp_bcast( electron_damping, ionode_id )
|
|
CALL mp_bcast( electron_velocities, ionode_id )
|
|
CALL mp_bcast( electron_temperature, ionode_id )
|
|
CALL mp_bcast( conv_thr, ionode_id )
|
|
CALL mp_bcast( ekincw, ionode_id )
|
|
CALL mp_bcast( fnosee, ionode_id )
|
|
CALL mp_bcast( startingwfc, ionode_id )
|
|
CALL mp_bcast( ampre, ionode_id )
|
|
CALL mp_bcast( grease, ionode_id )
|
|
CALL mp_bcast( startingpot, ionode_id )
|
|
CALL mp_bcast( empty_states_nbnd, ionode_id )
|
|
CALL mp_bcast( empty_states_maxstep, ionode_id )
|
|
CALL mp_bcast( empty_states_ethr, ionode_id )
|
|
CALL mp_bcast( diis_size, ionode_id )
|
|
CALL mp_bcast( diis_nreset, ionode_id )
|
|
CALL mp_bcast( diis_hcut, ionode_id )
|
|
CALL mp_bcast( diis_wthr, ionode_id )
|
|
CALL mp_bcast( diis_delt, ionode_id )
|
|
CALL mp_bcast( diis_maxstep, ionode_id )
|
|
CALL mp_bcast( diis_rot, ionode_id )
|
|
CALL mp_bcast( diis_fthr, ionode_id )
|
|
CALL mp_bcast( diis_temp, ionode_id )
|
|
CALL mp_bcast( diis_achmix, ionode_id )
|
|
CALL mp_bcast( diis_g0chmix, ionode_id )
|
|
CALL mp_bcast( diis_g1chmix, ionode_id )
|
|
CALL mp_bcast( diis_nchmix, ionode_id )
|
|
CALL mp_bcast( diis_nrot, ionode_id )
|
|
CALL mp_bcast( diis_rothr, ionode_id )
|
|
CALL mp_bcast( diis_ethr, ionode_id )
|
|
CALL mp_bcast( diis_chguess, ionode_id )
|
|
CALL mp_bcast( mixing_fixed_ns, ionode_id )
|
|
CALL mp_bcast( mixing_mode, ionode_id )
|
|
CALL mp_bcast( mixing_beta, ionode_id )
|
|
CALL mp_bcast( mixing_ndim, ionode_id )
|
|
CALL mp_bcast( diagonalization, ionode_id )
|
|
CALL mp_bcast( diago_thr_init, ionode_id )
|
|
CALL mp_bcast( diago_cg_maxiter, ionode_id )
|
|
CALL mp_bcast( diago_david_ndim, ionode_id )
|
|
CALL mp_bcast( diago_diis_ndim, ionode_id )
|
|
CALL mp_bcast( diago_full_acc, ionode_id )
|
|
CALL mp_bcast( sic, ionode_id )
|
|
CALL mp_bcast( sic_epsilon , ionode_id )
|
|
CALL mp_bcast( sic_alpha , ionode_id )
|
|
CALL mp_bcast( force_pairing , ionode_id )
|
|
!
|
|
! ... ensemble-DFT
|
|
!
|
|
CALL mp_bcast( fermi_energy, ionode_id )
|
|
CALL mp_bcast( n_inner, ionode_id )
|
|
CALL mp_bcast( rotation_dynamics, ionode_id )
|
|
CALL mp_bcast( occupation_dynamics,ionode_id )
|
|
CALL mp_bcast( rotmass, ionode_id )
|
|
CALL mp_bcast( occmass, ionode_id )
|
|
CALL mp_bcast( rotation_damping, ionode_id )
|
|
CALL mp_bcast( occupation_damping, ionode_id )
|
|
!
|
|
! ... conjugate gradient
|
|
!
|
|
CALL mp_bcast( tcg, ionode_id )
|
|
CALL mp_bcast( maxiter, ionode_id )
|
|
CALL mp_bcast( etresh, ionode_id )
|
|
CALL mp_bcast( passop, ionode_id )
|
|
!
|
|
! ... electric field
|
|
!
|
|
CALL mp_bcast( epol, ionode_id )
|
|
CALL mp_bcast( efield, ionode_id )
|
|
!
|
|
CALL mp_bcast( epol2, ionode_id )
|
|
CALL mp_bcast( efield2, ionode_id )
|
|
!
|
|
RETURN
|
|
!
|
|
END SUBROUTINE
|
|
!
|
|
!=----------------------------------------------------------------------=!
|
|
!
|
|
! Broadcast variables values for Namelist IONS
|
|
!
|
|
!=----------------------------------------------------------------------=!
|
|
!
|
|
!-----------------------------------------------------------------------
|
|
SUBROUTINE ions_bcast()
|
|
!-----------------------------------------------------------------------
|
|
!
|
|
USE io_global, ONLY: ionode_id
|
|
USE mp, ONLY: mp_bcast
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
CALL mp_bcast( phase_space, ionode_id )
|
|
CALL mp_bcast( ion_dynamics, ionode_id )
|
|
CALL mp_bcast( ion_radius, ionode_id )
|
|
CALL mp_bcast( ion_damping, ionode_id )
|
|
CALL mp_bcast( ion_positions, ionode_id )
|
|
CALL mp_bcast( ion_velocities, ionode_id )
|
|
CALL mp_bcast( ion_temperature, ionode_id )
|
|
CALL mp_bcast( tempw, ionode_id )
|
|
CALL mp_bcast( fnosep, ionode_id )
|
|
CALL mp_bcast( nhgrp, ionode_id )
|
|
CALL mp_bcast( nhpcl, ionode_id )
|
|
CALL mp_bcast( nhptyp, ionode_id )
|
|
CALL mp_bcast( ndega, ionode_id )
|
|
CALL mp_bcast( tranp, ionode_id )
|
|
CALL mp_bcast( amprp, ionode_id )
|
|
CALL mp_bcast( greasp, ionode_id )
|
|
CALL mp_bcast( tolp, ionode_id )
|
|
CALL mp_bcast( ion_nstepe, ionode_id )
|
|
CALL mp_bcast( ion_maxstep, ionode_id )
|
|
CALL mp_bcast( delta_t, ionode_id )
|
|
CALL mp_bcast( nraise, ionode_id )
|
|
CALL mp_bcast( refold_pos, ionode_id )
|
|
CALL mp_bcast( remove_rigid_rot, ionode_id )
|
|
CALL mp_bcast( upscale, ionode_id )
|
|
CALL mp_bcast( pot_extrapolation, ionode_id )
|
|
CALL mp_bcast( wfc_extrapolation, ionode_id )
|
|
!
|
|
! ... "path" variables broadcast
|
|
!
|
|
CALL mp_bcast( num_of_images, ionode_id )
|
|
CALL mp_bcast( first_last_opt, ionode_id )
|
|
CALL mp_bcast( use_masses, ionode_id )
|
|
CALL mp_bcast( use_freezing, ionode_id )
|
|
CALL mp_bcast( fixed_tan, ionode_id )
|
|
CALL mp_bcast( write_save, ionode_id )
|
|
CALL mp_bcast( CI_scheme, ionode_id )
|
|
CALL mp_bcast( opt_scheme, ionode_id )
|
|
CALL mp_bcast( temp_req, ionode_id )
|
|
CALL mp_bcast( ds, ionode_id )
|
|
CALL mp_bcast( k_max, ionode_id )
|
|
CALL mp_bcast( k_min, ionode_id )
|
|
CALL mp_bcast( path_thr, ionode_id )
|
|
!
|
|
! ... BFGS
|
|
!
|
|
CALL mp_bcast( bfgs_ndim, ionode_id )
|
|
CALL mp_bcast( trust_radius_max, ionode_id )
|
|
CALL mp_bcast( trust_radius_min, ionode_id )
|
|
CALL mp_bcast( trust_radius_ini, ionode_id )
|
|
CALL mp_bcast( w_1, ionode_id )
|
|
CALL mp_bcast( w_2, ionode_id )
|
|
!
|
|
CALL mp_bcast( sic_rloc, ionode_id )
|
|
!
|
|
! ... SMD broadcast (Y.K. 15/04/2004)
|
|
!
|
|
CALL mp_bcast( smd_polm, ionode_id )
|
|
CALL mp_bcast( smd_kwnp, ionode_id )
|
|
CALL mp_bcast( smd_linr, ionode_id )
|
|
CALL mp_bcast( smd_stcd, ionode_id )
|
|
CALL mp_bcast( smd_stcd2, ionode_id )
|
|
CALL mp_bcast( smd_stcd2, ionode_id )
|
|
CALL mp_bcast( smd_stcd3, ionode_id )
|
|
CALL mp_bcast( smd_codf, ionode_id )
|
|
CALL mp_bcast( smd_forf, ionode_id )
|
|
CALL mp_bcast( smd_smwf, ionode_id )
|
|
CALL mp_bcast( smd_lmfreq, ionode_id )
|
|
CALL mp_bcast( smd_tol, ionode_id )
|
|
CALL mp_bcast( smd_maxlm, ionode_id )
|
|
CALL mp_bcast( smd_smcp, ionode_id )
|
|
CALL mp_bcast( smd_smopt, ionode_id )
|
|
CALL mp_bcast( smd_smlm, ionode_id )
|
|
CALL mp_bcast( smd_ene_ini, ionode_id )
|
|
CALL mp_bcast( smd_ene_fin, ionode_id )
|
|
!
|
|
CALL mp_bcast( fe_step, ionode_id )
|
|
CALL mp_bcast( fe_nstep, ionode_id )
|
|
CALL mp_bcast( shake_nstep, ionode_id )
|
|
CALL mp_bcast( g_amplitude, ionode_id )
|
|
!
|
|
RETURN
|
|
!
|
|
END SUBROUTINE
|
|
!
|
|
!=----------------------------------------------------------------------=!
|
|
!
|
|
! Broadcast variables values for Namelist CELL
|
|
!
|
|
!=----------------------------------------------------------------------=!
|
|
!
|
|
!-----------------------------------------------------------------------
|
|
SUBROUTINE cell_bcast()
|
|
!-----------------------------------------------------------------------
|
|
!
|
|
USE io_global, ONLY: ionode_id
|
|
USE mp, ONLY: mp_bcast
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
CALL mp_bcast( cell_parameters, ionode_id )
|
|
CALL mp_bcast( cell_dynamics, ionode_id )
|
|
CALL mp_bcast( cell_velocities, ionode_id )
|
|
CALL mp_bcast( cell_dofree, ionode_id )
|
|
CALL mp_bcast( press, ionode_id )
|
|
CALL mp_bcast( wmass, ionode_id )
|
|
CALL mp_bcast( cell_temperature, ionode_id )
|
|
CALL mp_bcast( temph, ionode_id )
|
|
CALL mp_bcast( fnoseh, ionode_id )
|
|
CALL mp_bcast( greash, ionode_id )
|
|
CALL mp_bcast( cell_factor, ionode_id )
|
|
CALL mp_bcast( cell_nstepe, ionode_id )
|
|
CALL mp_bcast( cell_damping, ionode_id )
|
|
CALL mp_bcast( press_conv_thr, ionode_id )
|
|
!
|
|
RETURN
|
|
!
|
|
END SUBROUTINE
|
|
!
|
|
!=----------------------------------------------------------------------------=!
|
|
!
|
|
! Broadcast variables values for Namelist PHONON
|
|
!
|
|
!=----------------------------------------------------------------------------=!
|
|
!
|
|
!-----------------------------------------------------------------------
|
|
SUBROUTINE phonon_bcast()
|
|
!-----------------------------------------------------------------------
|
|
!
|
|
USE io_global, ONLY: ionode_id
|
|
USE mp, ONLY: mp_bcast
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
CALL mp_bcast( modenum, ionode_id )
|
|
CALL mp_bcast( xqq, ionode_id )
|
|
!
|
|
RETURN
|
|
!
|
|
END SUBROUTINE
|
|
!
|
|
!=----------------------------------------------------------------------------=!
|
|
!
|
|
! Broadcast variables values for Namelist WANNIER
|
|
!
|
|
!=----------------------------------------------------------------------=!
|
|
!
|
|
!-----------------------------------------------------------------------
|
|
SUBROUTINE wannier_bcast()
|
|
!-----------------------------------------------------------------------
|
|
!
|
|
USE io_global, ONLY: ionode_id
|
|
USE mp, ONLY: mp_bcast
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
CALL mp_bcast( wf_efield, ionode_id )
|
|
CALL mp_bcast( wf_switch, ionode_id )
|
|
CALL mp_bcast( sw_len, ionode_id )
|
|
CALL mp_bcast( efx0, ionode_id )
|
|
CALL mp_bcast( efy0, ionode_id )
|
|
CALL mp_bcast( efz0, ionode_id )
|
|
CALL mp_bcast( efx1, ionode_id )
|
|
CALL mp_bcast( efy1, ionode_id )
|
|
CALL mp_bcast( efz1, ionode_id )
|
|
CALL mp_bcast( wfsd, ionode_id )
|
|
CALL mp_bcast( wfdt, ionode_id )
|
|
CALL mp_bcast( maxwfdt, ionode_id )
|
|
CALL mp_bcast( wf_q, ionode_id )
|
|
CALL mp_bcast( wf_friction, ionode_id )
|
|
CALL mp_bcast( nit, ionode_id )
|
|
CALL mp_bcast( nsd, ionode_id )
|
|
CALL mp_bcast( nsteps, ionode_id )
|
|
CALL mp_bcast( tolw, ionode_id )
|
|
CALL mp_bcast( adapt, ionode_id )
|
|
CALL mp_bcast( calwf, ionode_id )
|
|
CALL mp_bcast( nwf, ionode_id )
|
|
CALL mp_bcast( wffort, ionode_id )
|
|
CALL mp_bcast( writev, ionode_id )
|
|
!
|
|
RETURN
|
|
!
|
|
END SUBROUTINE
|
|
!
|
|
!=----------------------------------------------------------------------=!
|
|
!
|
|
! Check input values for Namelist CONTROL
|
|
!
|
|
!=----------------------------------------------------------------------=!
|
|
!
|
|
!-----------------------------------------------------------------------
|
|
SUBROUTINE control_checkin( prog )
|
|
!-----------------------------------------------------------------------
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
CHARACTER(LEN=2) :: prog ! ... specify the calling program
|
|
CHARACTER(LEN=80) :: msg
|
|
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( calculation == ' ' ) &
|
|
CALL errore( sub_name,' calculation not specified ',1)
|
|
IF( prog == 'CP' ) THEN
|
|
IF( calculation == 'phonon' ) &
|
|
CALL errore( sub_name,' calculation '//calculation// &
|
|
& ' not implemented ',1)
|
|
END IF
|
|
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 ', 1 )
|
|
ELSE
|
|
IF( isave < 1 ) &
|
|
CALL errore( sub_name,' isave out of range ', 1 )
|
|
END IF
|
|
|
|
IF( dt < 0.D0 ) &
|
|
CALL errore( sub_name,' dt out of range ', 1 )
|
|
IF( max_seconds < 0.D0 ) &
|
|
CALL errore( sub_name,' max_seconds out of range ', 1 )
|
|
|
|
IF( ekin_conv_thr < 0.D0 ) THEN
|
|
IF( prog == 'PW' ) THEN
|
|
CALL infomsg( sub_name,' ekin_conv_thr not used in PW ', 1 )
|
|
ELSE
|
|
CALL errore( sub_name,' ekin_conv_thr out of range ', 1 )
|
|
END IF
|
|
END IF
|
|
|
|
IF( etot_conv_thr < 0.D0 ) &
|
|
CALL errore( sub_name,' etot_conv_thr out of range ', 1 )
|
|
IF( forc_conv_thr < 0.D0 ) &
|
|
CALL errore( sub_name,' force_conv_thr out of range ', 1 )
|
|
IF( prog == 'CP' ) THEN
|
|
IF( dipfield ) &
|
|
CALL infomsg( sub_name,' dipfield not implemented yet ', -1)
|
|
IF( lberry ) &
|
|
CALL infomsg( sub_name,' lberry not implemented yet ', -1)
|
|
IF( disk_io /= 'default' ) &
|
|
CALL infomsg( sub_name,' disk_io not used ', -1)
|
|
IF( gdir /= 0 ) &
|
|
CALL infomsg( sub_name,' gdir not used ', -1)
|
|
IF( nppstr /= 0 ) &
|
|
CALL infomsg( sub_name,' nppstr not used ', -1)
|
|
END IF
|
|
!
|
|
IF( prog == 'PW' .AND. TRIM( restart_mode ) == 'reset_counters' ) THEN
|
|
CALL infomsg ( sub_name, &
|
|
& ' restart_mode == reset_counters' // &
|
|
& ' not implemented in PW ', -1 )
|
|
END IF
|
|
!
|
|
IF( refg < 0 ) &
|
|
CALL errore( sub_name, ' wrong table interval refg ', 1 )
|
|
!
|
|
RETURN
|
|
!
|
|
END SUBROUTINE
|
|
!
|
|
!=----------------------------------------------------------------------=!
|
|
!
|
|
! Check input values for Namelist SYSTEM
|
|
!
|
|
!=----------------------------------------------------------------------=!
|
|
!
|
|
!-----------------------------------------------------------------------
|
|
SUBROUTINE system_checkin( prog )
|
|
!-----------------------------------------------------------------------
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
CHARACTER(LEN=2) :: prog ! ... specify the calling program
|
|
CHARACTER(LEN=80) :: msg
|
|
CHARACTER(LEN=20) :: sub_name = ' system_checkin '
|
|
!
|
|
!
|
|
IF( ibrav < 0 .OR. ibrav > 14 ) &
|
|
CALL errore( sub_name ,' ibrav out of range ', MAX( 1, ibrav) )
|
|
!
|
|
IF( ( ibrav /= 0 ) .AND. ( celldm(1) == 0.d0 ) .AND. ( a == 0.d0 ) ) &
|
|
CALL errore( ' iosys ', &
|
|
& ' invalid lattice parameters ( celldm or a )', 1 )
|
|
!
|
|
IF( nat < 1 ) &
|
|
CALL errore( sub_name ,' nat less than one ', MAX( nat, 1) )
|
|
!
|
|
IF( ntyp < 1 ) &
|
|
CALL errore( sub_name ,' ntyp less than one ', MAX( ntyp, 1) )
|
|
IF( ntyp < 1 .OR. ntyp > nsx ) &
|
|
CALL errore( sub_name , &
|
|
& ' ntyp too large, increase NSX ', MAX( ntyp, 1) )
|
|
!
|
|
IF( nspin < 1 .OR. nspin > nspinx ) &
|
|
CALL errore( sub_name ,' nspin out of range ', MAX(nspin, 1 ) )
|
|
!
|
|
IF( ecutwfc <= 0.D0 ) &
|
|
CALL errore( sub_name ,' ecutwfc out of range ',1)
|
|
IF( ecutrho < 0.D0 ) &
|
|
CALL errore( sub_name ,' ecutrho out of range ',1)
|
|
!
|
|
IF( prog == 'CP' ) THEN
|
|
IF( degauss /= 0.D0 ) &
|
|
CALL infomsg( sub_name ,' degauss is not used in CP ', -1)
|
|
END IF
|
|
!
|
|
IF( nelup < 0.d0 .OR. nelup > nelec ) &
|
|
CALL errore( sub_name ,' nelup out of range ',1)
|
|
IF( neldw < 0.d0 .OR. neldw > nelec ) &
|
|
CALL errore( sub_name ,' neldw out of range ',1)
|
|
IF( ecfixed < 0.D0 ) &
|
|
CALL errore( sub_name ,' ecfixed out of range ',1)
|
|
IF( qcutz < 0.D0 ) &
|
|
CALL errore( sub_name ,' qcutz out of range ',1)
|
|
IF( q2sigma < 0.D0 ) &
|
|
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 ', -1)
|
|
IF( lda_plus_U ) &
|
|
CALL infomsg( sub_name ,' lda_plus_U is not used in CP ', -1)
|
|
IF( la2F ) &
|
|
CALL infomsg( sub_name ,' la2F is not used in CP ', -1)
|
|
IF( ANY(Hubbard_U /= 0.D0) ) &
|
|
CALL infomsg( sub_name ,' Hubbard_U is not used in CP ', -1)
|
|
IF( ANY(Hubbard_alpha /= 0.D0) ) &
|
|
CALL infomsg( sub_name ,' Hubbard_alpha is not used in CP ', -1)
|
|
IF( nosym ) &
|
|
CALL infomsg( sub_name ,' nosym not implemented in CP ', -1)
|
|
END IF
|
|
!
|
|
IF( prog == 'PW' ) THEN
|
|
!
|
|
! ... stop if starting_magnetization is not set for
|
|
! ... all atomic types
|
|
!
|
|
IF ( (nspin==2) .AND. ALL(starting_magnetization == sm_not_set) ) &
|
|
CALL errore(sub_name,'some starting_magnetization MUST be set', 1 )
|
|
!
|
|
END IF
|
|
!
|
|
! ... non collinear check
|
|
!
|
|
IF ( noncolin ) THEN
|
|
!
|
|
IF ( diagonalization == 'cg' ) &
|
|
CALL errore( sub_name ,' cg not allowed with noncolin ', 1 )
|
|
!
|
|
IF ( diagonalization == 'diis' ) &
|
|
CALL errore( sub_name ,' diis not allowed with noncolin ', 1 )
|
|
!
|
|
END IF
|
|
!
|
|
! ... control on SIC variables
|
|
!
|
|
IF ( sic /= 'none' ) THEN
|
|
!
|
|
IF (sic_epsilon > 1.D0 ) &
|
|
CALL errore( sub_name, &
|
|
& ' invalid sic_epsilon, greater than 1.',1 )
|
|
IF (sic_epsilon < 0.d0 ) &
|
|
CALL errore( sub_name, &
|
|
& ' invalid sic_epsilon, less than 0 ',1 )
|
|
IF (sic_alpha > 1.D0 ) &
|
|
CALL errore( sub_name, &
|
|
& ' invalid sic_alpha, greater than 1.',1 )
|
|
IF (sic_alpha < 0.d0 ) &
|
|
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 ( ( nelup == 0 ) .AND. ( neldw == 0 ) ) &
|
|
CALL errore( sub_name, &
|
|
& ' invalid nelup and neldwn spin with sic activated', 1 )
|
|
IF ( nelup /= (neldw + 1) ) &
|
|
CALL errore( sub_name, &
|
|
& ' invalid nelup /= (neldwn +1) spin with sic activated', 1 )
|
|
!
|
|
ENDIF
|
|
!
|
|
RETURN
|
|
!
|
|
END SUBROUTINE
|
|
!
|
|
!=----------------------------------------------------------------------=!
|
|
!
|
|
! Check input values for Namelist ELECTRONS
|
|
!
|
|
!=----------------------------------------------------------------------=!
|
|
!
|
|
!-----------------------------------------------------------------------
|
|
SUBROUTINE electrons_checkin( prog )
|
|
!-----------------------------------------------------------------------
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
CHARACTER(LEN=2) :: prog ! ... specify the calling program
|
|
CHARACTER(LEN=80) :: msg
|
|
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.D0 ) &
|
|
CALL errore( sub_name, ' emass less or equal 0 ',1)
|
|
IF( emass_cutoff <= 0.D0 ) &
|
|
CALL errore( sub_name, ' emass_cutoff less or equal 0 ',1)
|
|
IF( ortho_eps <= 0.D0 ) &
|
|
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.D0 ) &
|
|
CALL errore( sub_name, ' fnosee less or equal 0 ',1)
|
|
IF( ekincw <= 0.D0 ) &
|
|
CALL errore( sub_name, ' ekincw less or equal 0 ',1)
|
|
IF( empty_states_nbnd < 0 ) &
|
|
CALL errore( sub_name, &
|
|
& ' invalid empty_states_nbnd, less than 0 ',1)
|
|
IF( empty_states_maxstep < 0 ) &
|
|
CALL errore( sub_name,&
|
|
& ' invalid empty_states_maxstep, less than 0 ',1)
|
|
IF( empty_states_ethr < 0.D0 ) &
|
|
CALL errore( sub_name, &
|
|
& ' invalid empty_states_ethr, less than 0 ',1)
|
|
|
|
!
|
|
RETURN
|
|
END SUBROUTINE
|
|
!
|
|
!=----------------------------------------------------------------------=!
|
|
!
|
|
! Check input values for Namelist IONS
|
|
!
|
|
!=----------------------------------------------------------------------=!
|
|
!
|
|
!-----------------------------------------------------------------------
|
|
SUBROUTINE ions_checkin( prog )
|
|
!-----------------------------------------------------------------------
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
CHARACTER(LEN=2) :: prog ! ... specify the calling program
|
|
CHARACTER(LEN=80) :: msg
|
|
CHARACTER(LEN=20) :: sub_name = ' ions_checkin '
|
|
INTEGER :: i
|
|
LOGICAL :: allowed = .FALSE.
|
|
!
|
|
!
|
|
DO i = 1, SIZE( phase_space_allowed )
|
|
IF( TRIM( phase_space ) == phase_space_allowed(i) ) allowed = .TRUE.
|
|
END DO
|
|
IF ( .NOT. allowed ) &
|
|
CALL errore( sub_name, ' phase_space '''// &
|
|
& TRIM( phase_space )// ''' not allowed ', 1 )
|
|
!
|
|
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.D0 ) &
|
|
CALL errore( sub_name,' tempw out of range ',1)
|
|
IF( fnosep( 1 ) <= 0.D0 ) &
|
|
CALL errore( sub_name,' fnosep out of range ',1)
|
|
IF( nhpcl > nhclm ) &
|
|
CALL infomsg ( sub_name,' nhpcl should be less than nhclm', -1)
|
|
IF( nhpcl < 0 ) &
|
|
CALL infomsg ( sub_name,' nhpcl out of range ', -1)
|
|
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)
|
|
!
|
|
! ... general "path" variables checkin
|
|
!
|
|
IF ( ds < 0.D0 ) &
|
|
CALL errore( sub_name,' ds out of range ',1)
|
|
IF ( temp_req < 0.D0 ) &
|
|
CALL errore( sub_name,' temp_req out of range ',1)
|
|
!
|
|
DO i = 1, SIZE( opt_scheme_allowed )
|
|
IF ( TRIM( opt_scheme ) == &
|
|
opt_scheme_allowed(i) ) allowed = .TRUE.
|
|
END DO
|
|
IF ( .NOT. allowed ) &
|
|
CALL errore( sub_name, ' opt_scheme '''// &
|
|
& TRIM( opt_scheme )//''' not allowed ', 1 )
|
|
!
|
|
IF ( calculation == 'neb' .OR. &
|
|
calculation == 'smd' .OR. calculation == 'fpmd-neb' ) THEN
|
|
!
|
|
IF ( phase_space == 'coarse-grained' ) THEN
|
|
!
|
|
full_phs_path_flag = .FALSE.
|
|
cg_phs_path_flag = .TRUE.
|
|
!
|
|
IF ( calculation /= 'neb' .AND. calculation /= 'smd' ) &
|
|
CALL errore( sub_name, &
|
|
& ' coarse-grained phase-space is presently' // &
|
|
& ' allowed only for neb or smd ', 1 )
|
|
!
|
|
ELSE
|
|
!
|
|
full_phs_path_flag = .TRUE.
|
|
cg_phs_path_flag = .FALSE.
|
|
!
|
|
END IF
|
|
!
|
|
END IF
|
|
!
|
|
! ... NEB specific checkin
|
|
!
|
|
IF ( k_max < 0.D0 ) CALL errore( sub_name, 'k_max out of range', 1 )
|
|
IF ( k_min < 0.D0 ) CALL errore( sub_name, 'k_min out of range', 1 )
|
|
IF ( k_max < k_min ) CALL errore( sub_name, 'k_max < k_min', 1 )
|
|
!
|
|
DO i = 1, SIZE( CI_scheme_allowed )
|
|
IF ( TRIM( CI_scheme ) == CI_scheme_allowed(i) ) allowed = .TRUE.
|
|
END DO
|
|
!
|
|
IF ( .NOT. allowed ) &
|
|
CALL errore( sub_name, ' CI_scheme ''' // &
|
|
& TRIM( CI_scheme ) //''' not allowed ', 1 )
|
|
!
|
|
! ... SMD checking ( Y.K. 15/04/2004 )
|
|
!
|
|
IF ( smd_polm .AND. smd_linr ) &
|
|
CALL infomsg( sub_name,' smd_polm & smd_linr both true ', -1)
|
|
!
|
|
IF ( smd_polm .AND. smd_kwnp < 3 ) &
|
|
CALL infomsg( sub_name,' smd_kwnp < 3 for smd_polm ', -1)
|
|
!
|
|
IF ( smd_stcd .AND. (smd_stcd1==0 .OR. smd_stcd2==0 .OR. smd_stcd3==0) ) &
|
|
CALL infomsg( sub_name,' smd_stcd not specified ', -1)
|
|
!
|
|
IF( smd_smcp .AND. (smd_smopt .OR. smd_smlm) ) &
|
|
CALL infomsg( sub_name,' smcp ? ', -1)
|
|
!
|
|
IF( smd_smopt .AND. (smd_smcp .OR. smd_smlm) ) &
|
|
CALL infomsg( sub_name,' smopt ? ', -1)
|
|
!
|
|
IF( smd_smlm .AND. (smd_smcp .OR. smd_smopt) ) &
|
|
CALL infomsg( sub_name,' smlm ? ', -1)
|
|
!
|
|
IF (sic /= 'none' .and. sic_rloc == 0.d0) &
|
|
CALL errore( sub_name, ' invalid sic_rloc with sic activated ', 1 )
|
|
!
|
|
RETURN
|
|
!
|
|
END SUBROUTINE
|
|
!
|
|
!=----------------------------------------------------------------------=!
|
|
!
|
|
! Check input values for Namelist CELL
|
|
!
|
|
!=----------------------------------------------------------------------=!
|
|
!
|
|
!-----------------------------------------------------------------------
|
|
SUBROUTINE cell_checkin( prog )
|
|
!-----------------------------------------------------------------------
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
CHARACTER(LEN=2) :: prog ! ... specify the calling program
|
|
CHARACTER(LEN=80) :: msg
|
|
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.D0 ) &
|
|
CALL errore( sub_name,' wmass out of range ',1)
|
|
IF( prog == 'CP' ) THEN
|
|
IF( cell_factor /= 0.D0 ) &
|
|
CALL infomsg( sub_name,' cell_factor not used in CP ', -1)
|
|
END IF
|
|
IF( cell_nstepe <= 0 ) &
|
|
CALL errore( sub_name,' cell_nstepe out of range ',1)
|
|
!
|
|
RETURN
|
|
!
|
|
END SUBROUTINE
|
|
!
|
|
!=----------------------------------------------------------------------=!
|
|
!
|
|
! Check input values for Namelist PHONON
|
|
!
|
|
!=----------------------------------------------------------------------=!
|
|
!
|
|
!-----------------------------------------------------------------------
|
|
SUBROUTINE phonon_checkin( prog )
|
|
!-----------------------------------------------------------------------
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
CHARACTER(LEN=2) :: prog ! ... specify the calling program
|
|
!
|
|
!
|
|
RETURN
|
|
!
|
|
END SUBROUTINE
|
|
!
|
|
!=----------------------------------------------------------------------=!
|
|
!
|
|
! Check input values for Namelist WANNIER
|
|
!
|
|
!=----------------------------------------------------------------------=!
|
|
!
|
|
!-----------------------------------------------------------------------
|
|
SUBROUTINE wannier_checkin( prog )
|
|
!-----------------------------------------------------------------------
|
|
!
|
|
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 )
|
|
!
|
|
RETURN
|
|
!
|
|
END SUBROUTINE
|
|
!
|
|
!=----------------------------------------------------------------------=!
|
|
!
|
|
! Set values according to the "calculation" variable
|
|
!
|
|
!=----------------------------------------------------------------------=!
|
|
!
|
|
!-----------------------------------------------------------------------
|
|
SUBROUTINE fixval( prog )
|
|
!-----------------------------------------------------------------------
|
|
!
|
|
USE constants, ONLY : e2
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
CHARACTER(LEN=2) :: prog ! ... specify the calling program
|
|
CHARACTER(LEN=80) :: msg
|
|
CHARACTER(LEN=20) :: sub_name = ' fixval '
|
|
!
|
|
!
|
|
SELECT CASE( TRIM( calculation ) )
|
|
CASE ('scf')
|
|
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 ('phonon')
|
|
IF( prog == 'CP' ) &
|
|
CALL errore( sub_name,' calculation '//TRIM(calculation)// &
|
|
& ' not implemented ',1)
|
|
CASE ('raman')
|
|
CALL errore( sub_name,' calculation '//TRIM(calculation)// &
|
|
& ' no longer implemented ',1)
|
|
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 ('relax')
|
|
IF( prog == 'CP' ) THEN
|
|
electron_dynamics = 'damp'
|
|
ion_dynamics = 'damp'
|
|
ELSE IF( prog == 'PW' ) THEN
|
|
ion_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'
|
|
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 = 'damp'
|
|
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 ( 'neb' )
|
|
!
|
|
! ... "path" optimizations
|
|
!
|
|
IF( prog == 'CP' ) THEN
|
|
!
|
|
electron_dynamics = 'damp'
|
|
ion_dynamics = 'none'
|
|
cell_dynamics = 'none'
|
|
!
|
|
END IF
|
|
!
|
|
CASE ( 'fpmd-neb' )
|
|
!
|
|
! ... "path" optimizations using fpmd as scf engine
|
|
!
|
|
electron_dynamics = 'damp'
|
|
ion_dynamics = 'none'
|
|
cell_dynamics = 'none'
|
|
!
|
|
CASE ( 'smd' )
|
|
!
|
|
IF( prog == 'CP' ) THEN
|
|
!
|
|
electron_dynamics = 'damp'
|
|
ion_dynamics = 'damp'
|
|
!
|
|
END IF
|
|
!
|
|
CASE ( 'fpmd' )
|
|
!
|
|
! Compatibility with old FPMD
|
|
!
|
|
IF ( prog == 'PW' ) &
|
|
CALL errore( sub_name, ' calculation ' // &
|
|
& TRIM( calculation ) // ' not implemented ', 1 )
|
|
!
|
|
electron_dynamics = 'sd'
|
|
ion_dynamics = 'none'
|
|
cell_dynamics = 'none'
|
|
!
|
|
CASE( 'metadyn' )
|
|
!
|
|
CASE DEFAULT
|
|
!
|
|
CALL errore( sub_name,' calculation '// &
|
|
& TRIM(calculation)//' not implemented ', 1 )
|
|
!
|
|
END SELECT
|
|
!
|
|
IF ( prog == 'PW' ) THEN
|
|
!
|
|
IF ( calculation == 'nscf' .OR. &
|
|
calculation == 'bands'.OR. &
|
|
calculation == 'phonon' ) THEN
|
|
!
|
|
startingpot = 'file'
|
|
IF (restart_mode == "restart") THEN
|
|
startingwfc = 'file'
|
|
ELSE
|
|
startingwfc = 'atomic'
|
|
END IF
|
|
!
|
|
ELSE IF ( restart_mode == "from_scratch" ) THEN
|
|
!
|
|
startingwfc = 'atomic'
|
|
startingpot = 'atomic'
|
|
!
|
|
ELSE
|
|
!
|
|
startingwfc = 'file'
|
|
startingpot = 'file'
|
|
!
|
|
END IF
|
|
!
|
|
END IF
|
|
!
|
|
IF ( TRIM( sic ) /= 'none' ) THEN
|
|
IF ( nspin == 2 .AND. nelec > 1 .AND. &
|
|
( nelup == neldw .OR. nelup == neldw+1 ) ) force_pairing = .TRUE.
|
|
END IF
|
|
!
|
|
IF ( calculation == 'metadyn' .AND. &
|
|
prog == 'CP' ) g_amplitude = g_amplitude / e2
|
|
!
|
|
RETURN
|
|
!
|
|
END SUBROUTINE
|
|
!
|
|
!=----------------------------------------------------------------------=!
|
|
!
|
|
! Namelist parsing main routine
|
|
!
|
|
!=----------------------------------------------------------------------=!
|
|
!
|
|
!-----------------------------------------------------------------------
|
|
SUBROUTINE read_namelists( prog )
|
|
!-----------------------------------------------------------------------
|
|
!
|
|
! 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
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
! ... declare variables
|
|
!
|
|
CHARACTER(LEN=2) :: prog ! ... specify the calling program
|
|
! prog = 'PW' pwscf
|
|
! prog = 'CP' cpr
|
|
!
|
|
! ... declare other variables
|
|
!
|
|
INTEGER :: ios
|
|
!
|
|
! ... end of declarations
|
|
!
|
|
! ----------------------------------------------
|
|
!
|
|
!
|
|
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 phonon_defaults( prog )
|
|
!
|
|
! ... Here start reading standard input file
|
|
!
|
|
! ... CONTROL namelist
|
|
!
|
|
ios = 0
|
|
IF( ionode ) THEN
|
|
READ( 5, control, iostat = ios )
|
|
END IF
|
|
CALL mp_bcast( ios, ionode_id )
|
|
IF( ios /= 0 ) THEN
|
|
CALL errore( ' read_namelists ', &
|
|
& ' reading namelist control ', ABS(ios) )
|
|
END IF
|
|
!
|
|
CALL control_bcast( )
|
|
CALL control_checkin( prog )
|
|
!
|
|
! ... defaults values are changed here according to the CONTROL namelist
|
|
!
|
|
CALL fixval( prog )
|
|
!
|
|
! ... SYSTEM namelist
|
|
!
|
|
ios = 0
|
|
IF( ionode ) THEN
|
|
READ( 5, system, iostat = ios )
|
|
END IF
|
|
CALL mp_bcast( ios, ionode_id )
|
|
IF( ios /= 0 ) THEN
|
|
CALL errore( ' read_namelists ', &
|
|
& ' reading namelist system ', ABS(ios) )
|
|
END IF
|
|
!
|
|
CALL system_bcast( )
|
|
!
|
|
CALL system_checkin( prog )
|
|
!
|
|
CALL allocate_input_ions( ntyp, nat )
|
|
!
|
|
! ... ELECTRONS namelist
|
|
!
|
|
ios = 0
|
|
IF( ionode ) THEN
|
|
READ( 5, electrons, iostat = ios )
|
|
END IF
|
|
CALL mp_bcast( ios, ionode_id )
|
|
IF( ios /= 0 ) THEN
|
|
CALL errore( ' read_namelists ', &
|
|
& ' reading namelist electrons ', ABS(ios) )
|
|
END IF
|
|
!
|
|
CALL electrons_bcast( )
|
|
CALL electrons_checkin( prog )
|
|
!
|
|
! ... IONS namelist
|
|
!
|
|
ios = 0
|
|
!
|
|
IF ( ionode ) THEN
|
|
!
|
|
IF ( TRIM( calculation ) == 'relax' .OR. &
|
|
TRIM( calculation ) == 'md' .OR. &
|
|
TRIM( calculation ) == 'vc-relax' .OR. &
|
|
TRIM( calculation ) == 'vc-md' .OR. &
|
|
TRIM( calculation ) == 'cp' .OR. &
|
|
TRIM( calculation ) == 'vc-cp' .OR. &
|
|
TRIM( calculation ) == 'smd' .OR. &
|
|
TRIM( calculation ) == 'cp-wf' .OR. &
|
|
TRIM( calculation ) == 'neb' .OR. &
|
|
TRIM( calculation ) == 'fpmd' .OR. &
|
|
TRIM( calculation ) == 'fpmd-neb' .OR. &
|
|
TRIM( calculation ) == 'metadyn' ) READ( 5, ions, iostat = ios )
|
|
!
|
|
END IF
|
|
CALL mp_bcast( ios, ionode_id )
|
|
IF( ios /= 0 ) THEN
|
|
CALL errore( ' read_namelists ', &
|
|
& ' reading namelist ions ', ABS(ios) )
|
|
END IF
|
|
!
|
|
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 ) == 'fpmd' .OR. &
|
|
TRIM( calculation ) == 'fpmd-neb' .OR. &
|
|
TRIM( calculation ) == 'vc-md' ) THEN
|
|
READ( 5, cell, iostat = ios )
|
|
END IF
|
|
END IF
|
|
CALL mp_bcast( ios, ionode_id )
|
|
IF( ios /= 0 ) THEN
|
|
CALL errore( ' read_namelists ', &
|
|
& ' reading namelist cell ', ABS(ios) )
|
|
END IF
|
|
!
|
|
CALL cell_bcast()
|
|
CALL cell_checkin( prog )
|
|
!
|
|
! ... PHONON namelist
|
|
!
|
|
ios = 0
|
|
IF( ionode ) THEN
|
|
IF( TRIM( calculation ) == 'phonon' ) THEN
|
|
READ( 5, phonon, iostat = ios )
|
|
END IF
|
|
END IF
|
|
CALL mp_bcast( ios, ionode_id )
|
|
IF( ios /= 0 ) THEN
|
|
CALL errore( ' read_namelists ', &
|
|
& ' reading namelist cell ', ABS(ios) )
|
|
END IF
|
|
!
|
|
CALL phonon_bcast()
|
|
CALL phonon_checkin( prog )
|
|
!
|
|
! ... WANNIER NAMELIST
|
|
!
|
|
CALL wannier_defaults( prog )
|
|
ios = 0
|
|
IF( ionode ) THEN
|
|
IF( TRIM( calculation ) == 'cp-wf' ) THEN
|
|
READ( 5, wannier, iostat = ios )
|
|
END IF
|
|
END IF
|
|
CALL mp_bcast( ios, ionode_id )
|
|
IF( ios /= 0 ) THEN
|
|
CALL errore( ' read_namelists ', &
|
|
& ' reading namelist wannier ', ABS(ios) )
|
|
END IF
|
|
!
|
|
CALL wannier_bcast()
|
|
CALL wannier_checkin( prog )
|
|
!
|
|
RETURN
|
|
!
|
|
END SUBROUTINE read_namelists
|
|
!
|
|
END MODULE read_namelists_module
|