mirror of https://gitlab.com/QEF/q-e.git
2016 lines
76 KiB
Fortran
2016 lines
76 KiB
Fortran
!
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! Copyright (C) 2002-2013 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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! TB
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! included gate related stuff, search 'TB'
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!---------------------------------------------
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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, with many additions
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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 = -20.0_DP
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!
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PUBLIC :: read_namelists, sm_not_set
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!
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! ... modules needed by read_xml.f90
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!
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PUBLIC :: control_defaults, system_defaults, &
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electrons_defaults, wannier_ac_defaults, ions_defaults, &
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cell_defaults, press_ai_defaults, wannier_defaults, control_bcast, &
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system_bcast, electrons_bcast, ions_bcast, cell_bcast, &
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press_ai_bcast, wannier_bcast, wannier_ac_bcast, control_checkin, &
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system_checkin, electrons_checkin, ions_checkin, cell_checkin, &
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wannier_checkin, wannier_ac_checkin, fixval
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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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tabps = .FALSE.
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!
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IF( prog == 'PW' ) dt = 20.0_DP
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IF( prog == 'CP' ) dt = 1.0_DP
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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
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! ... to store output data
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!
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CALL get_environment_variable( 'ESPRESSO_TMPDIR', outdir )
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IF ( TRIM( outdir ) == ' ' ) outdir = './'
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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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CALL get_environment_variable( 'ESPRESSO_PSEUDO', pseudo_dir )
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IF ( TRIM( pseudo_dir ) == ' ') THEN
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CALL get_environment_variable( 'HOME', pseudo_dir )
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pseudo_dir = TRIM( pseudo_dir ) // '/espresso/pseudo/'
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END IF
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!
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refg = 0.05_DP
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max_seconds = 1.E+7_DP
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ekin_conv_thr = 1.E-6_DP
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etot_conv_thr = 1.E-4_DP
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forc_conv_thr = 1.E-3_DP
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disk_io = 'default'
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dipfield = .FALSE.
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gate = .FALSE. !TB
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lberry = .FALSE.
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gdir = 0
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nppstr = 0
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wf_collect = .TRUE.
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lelfield = .FALSE.
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lorbm = .FALSE.
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nberrycyc = 1
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lecrpa = .FALSE.
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tqmmm = .FALSE.
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!
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saverho = .TRUE.
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memory = 'default'
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!
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lfcpopt = .FALSE.
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lfcpdyn = .FALSE.
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!
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CALL get_environment_variable( 'QEXML', input_xml_schema_file )
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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 = (/ 0.0_DP, 0.0_DP, 0.0_DP, 0.0_DP, 0.0_DP, 0.0_DP /)
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a = 0.0_DP
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b = 0.0_DP
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c = 0.0_DP
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cosab = 0.0_DP
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cosac = 0.0_DP
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cosbc = 0.0_DP
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nat = 0
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ntyp = 0
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nbnd = 0
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tot_charge = 0.0_DP
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tot_magnetization = -1
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ecutwfc = 0.0_DP
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ecutrho = 0.0_DP
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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 = 0
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nr2b = 0
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nr3b = 0
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occupations = 'fixed'
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smearing = 'gaussian'
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degauss = 0.0_DP
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nspin = 1
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nosym = .FALSE.
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nosym_evc = .FALSE.
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force_symmorphic = .FALSE.
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use_all_frac = .FALSE.
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noinv = .FALSE.
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ecfixed = 0.0_DP
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qcutz = 0.0_DP
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q2sigma = 0.01_DP
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input_dft = 'none'
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ecutfock = -1.0_DP
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starting_charge = 0.0_DP
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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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! ... (unless the magnetization is set in other ways)
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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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starting_ns_eigenvalue = -1.0_DP
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U_projection_type = 'atomic'
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END IF
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!
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! .. DFT + U
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!
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lda_plus_U = .FALSE.
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lda_plus_u_kind = 0
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Hubbard_U = 0.0_DP
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Hubbard_J0 = 0.0_DP
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Hubbard_J = 0.0_DP
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Hubbard_alpha = 0.0_DP
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Hubbard_beta = 0.0_DP
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step_pen=.false.
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A_pen=0.0_DP
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sigma_pen=0.01_DP
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alpha_pen=0.0_DP
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!
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! ... EXX
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!
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ace=.TRUE.
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n_proj = 0
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localization_thr = 0.0_dp
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scdm=.FALSE.
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scdmden=1.0d0
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scdmgrd=1.0d0
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!
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! ... electric fields
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!
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edir = 1
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emaxpos = 0.5_DP
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eopreg = 0.1_DP
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eamp = 0.0_DP
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! TB gate related variables
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zgate = 0.5
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relaxz = .false.
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block = .false.
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block_1 = 0.45
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block_2 = 0.55
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block_height = 0.0
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!
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! ... postprocessing of DOS & phonons & el-ph
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!
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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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lforcet = .FALSE.
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starting_spin_angle=.FALSE.
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noncolin = .FALSE.
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lambda = 1.0_DP
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constrained_magnetization= 'none'
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fixed_magnetization = 0.0_DP
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B_field = 0.0_DP
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angle1 = 0.0_DP
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angle2 = 0.0_DP
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report = 100
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!
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no_t_rev = .FALSE.
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!
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assume_isolated = 'none'
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!
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one_atom_occupations=.FALSE.
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!
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spline_ps = .false.
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!
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real_space = .false.
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!
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! ... DFT-D, Tkatchenko-Scheffler, XDM
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!
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vdw_corr = 'none'
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london = .false.
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london_s6 = 0.75_DP
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london_rcut = 200.00_DP
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london_c6 = -1.0_DP
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london_rvdw = -1.0_DP
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ts_vdw = .FALSE.
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ts_vdw_isolated = .FALSE.
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ts_vdw_econv_thr = 1.E-6_DP
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xdm = .FALSE.
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xdm_a1 = 0.0_DP
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xdm_a2 = 0.0_DP
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!
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! ... ESM
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!
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esm_bc='pbc'
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esm_efield=0.0_DP
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esm_w=0.0_DP
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esm_a=0.0_DP
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esm_zb=-2.0_DP
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esm_nfit=4
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esm_debug=.FALSE.
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esm_debug_gpmax=0
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!
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! ... FCP
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!
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fcp_mu = 0.0_DP
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fcp_mass = 10000.0_DP
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fcp_tempw = 0.0_DP
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fcp_relax = 'lm'
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fcp_relax_step = 0.5_DP
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fcp_relax_crit = 0.001_DP
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fcp_mdiis_size = 4
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fcp_mdiis_step = 0.2_DP
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!
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! ... Wyckoff
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!
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space_group=0
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uniqueb = .FALSE.
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origin_choice = 1
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rhombohedral = .TRUE.
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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 = 400.0_DP
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emass_cutoff = 2.5_DP
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orthogonalization = 'ortho'
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ortho_eps = 1.E-9_DP
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ortho_max = 300
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electron_maxstep = 100
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scf_must_converge = .true.
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!
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! ... ( 'sd' | 'cg' | 'damp' | 'verlet' | 'none' | 'diis' | 'cp-bo' )
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!
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electron_dynamics = 'none'
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electron_damping = 0.1_DP
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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 = 0.001_DP
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fnosee = 1.0_DP
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ampre = 0.0_DP
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grease = 1.0_DP
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conv_thr = 1.E-6_DP
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diis_size = 4
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diis_nreset = 3
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diis_hcut = 1.0_DP
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diis_wthr = 0.0_DP
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diis_delt = 0.0_DP
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diis_maxstep = 100
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diis_rot = .FALSE.
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diis_fthr = 0.0_DP
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diis_temp = 0.0_DP
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diis_achmix = 0.0_DP
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diis_g0chmix = 0.0_DP
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diis_g1chmix = 0.0_DP
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diis_nchmix = 3
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diis_nrot = 3
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diis_rothr = 0.0_DP
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diis_ethr = 0.0_DP
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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 = 0.7_DP
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mixing_ndim = 8
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diagonalization = 'david'
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diago_thr_init = 0.0_DP
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diago_cg_maxiter = 20
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diago_ppcg_maxiter = 20
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diago_david_ndim = 4
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diago_full_acc = .FALSE.
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!
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sic = 'none'
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sic_epsilon = 0.0_DP
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sic_alpha = 0.0_DP
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force_pairing = .false.
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!
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fermi_energy = 0.0_DP
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n_inner = 2
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niter_cold_restart=1
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lambda_cold=0.03_DP
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rotation_dynamics = "line-minimization"
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occupation_dynamics = "line-minimization"
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rotmass = 0.0_DP
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occmass = 0.0_DP
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rotation_damping = 0.0_DP
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occupation_damping = 0.0_DP
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!
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tcg = .FALSE.
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maxiter = 100
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passop = 0.3_DP
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niter_cg_restart = 20
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etresh = 1.E-6_DP
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!
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epol = 3
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efield = 0.0_DP
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epol2 = 3
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efield2 = 0.0_DP
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efield_cart(1)=0.d0
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efield_cart(2)=0.d0
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efield_cart(3)=0.d0
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efield_phase='none'
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!
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occupation_constraints = .false.
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!
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adaptive_thr = .false.
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conv_thr_init = 0.1E-2_DP
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conv_thr_multi = 0.1_DP
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!
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! ... CP-BO ...
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tcpbo = .false.
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emass_emin = 200.0_DP
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emass_cutoff_emin = 6.0_DP
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electron_damping_emin = 0.35_DP
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dt_emin = 4.0_DP
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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_AC
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!
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!----------------------------------------------------------------------
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SUBROUTINE wannier_ac_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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plot_wannier = .FALSE.
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use_energy_int = .FALSE.
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print_wannier_coeff = .FALSE.
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nwan = 0
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constrain_pot = 0.d0
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plot_wan_num = 0
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plot_wan_spin = 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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! 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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! ... ( 'sd' | 'cg' | 'damp' | 'verlet' | 'none' | 'bfgs' | 'beeman' )
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!
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ion_dynamics = 'none'
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ion_radius = 0.5_DP
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ion_damping = 0.1_DP
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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' | 'berendsen' |
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! 'andersen' | 'initial' )
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!
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ion_temperature = 'not_controlled'
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!
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tempw = 300.0_DP
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fnosep = -1.0_DP
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fnosep(1) = 1.0_DP
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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 = 0.0_DP
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greasp = 1.0_DP
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tolp = 100.0_DP
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ion_nstepe = 1
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ion_maxstep = 100
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delta_t = 1.0_DP
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nraise = 1
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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 = 100.0_DP
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pot_extrapolation = 'atomic'
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wfc_extrapolation = 'none'
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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 = 0.8_DP ! bohr
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trust_radius_min = 1.E-4_DP ! bohr
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trust_radius_ini = 0.5_DP ! bohr
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w_1 = 0.01_DP
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w_2 = 0.50_DP
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!
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l_mplathe=.false.
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n_muller=0
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np_muller=1
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l_exit_muller=.false.
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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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!
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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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CHARACTER(LEN=2) :: prog ! ... specify the calling program
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!
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!
|
|
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
|
|
!
|
|
!
|
|
!=----------------------------------------------------------------------=!
|
|
!
|
|
! Variables initialization for Namelist PRESS_AI
|
|
!
|
|
!=----------------------------------------------------------------------=!
|
|
!
|
|
!----------------------------------------------------------------------
|
|
SUBROUTINE press_ai_defaults( prog )
|
|
!
|
|
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
|
|
!
|
|
!=----------------------------------------------------------------------=!
|
|
!
|
|
! Variables initialization for Namelist WANNIER
|
|
!
|
|
!-----------------------------------------------------------------------
|
|
SUBROUTINE wannier_defaults( prog )
|
|
!-----------------------------------------------------------------------
|
|
!
|
|
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
|
|
!=======================================================================
|
|
!
|
|
nit = 10
|
|
nsd = 10
|
|
nsteps = 20
|
|
!
|
|
tolw = 1.E-8_DP
|
|
!
|
|
adapt = .TRUE.
|
|
!
|
|
calwf = 3
|
|
nwf = 0
|
|
wffort = 40
|
|
!
|
|
writev = .FALSE.
|
|
!
|
|
RETURN
|
|
!
|
|
END SUBROUTINE
|
|
!
|
|
!=----------------------------------------------------------------------=!
|
|
!
|
|
! Broadcast variables values for Namelist CONTROL
|
|
!
|
|
!=----------------------------------------------------------------------=!
|
|
!
|
|
!-----------------------------------------------------------------------
|
|
SUBROUTINE control_bcast()
|
|
!-----------------------------------------------------------------------
|
|
!
|
|
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( tqmmm, 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( lfcpopt, ionode_id, intra_image_comm )
|
|
CALL mp_bcast( lfcpdyn, 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
|
|
!
|
|
RETURN
|
|
!
|
|
END SUBROUTINE
|
|
!
|
|
!=----------------------------------------------------------------------=!
|
|
!
|
|
! Broadcast variables values for Namelist SYSTEM
|
|
!
|
|
!=----------------------------------------------------------------------=!
|
|
!
|
|
!-----------------------------------------------------------------------
|
|
SUBROUTINE system_bcast()
|
|
!-----------------------------------------------------------------------
|
|
!
|
|
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( 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( 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( U_projection_type, 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( Hubbard_U, 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_alpha, ionode_id, intra_image_comm )
|
|
CALL mp_bcast( Hubbard_beta, 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( 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( spline_ps, 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( 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( 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 )
|
|
!
|
|
! ... FCP
|
|
!
|
|
CALL mp_bcast( fcp_mu, ionode_id, intra_image_comm )
|
|
CALL mp_bcast( fcp_mass, ionode_id, intra_image_comm )
|
|
CALL mp_bcast( fcp_tempw, ionode_id, intra_image_comm )
|
|
CALL mp_bcast( fcp_relax, ionode_id, intra_image_comm )
|
|
CALL mp_bcast( fcp_relax_step, ionode_id, intra_image_comm )
|
|
CALL mp_bcast( fcp_relax_crit, ionode_id, intra_image_comm )
|
|
CALL mp_bcast( fcp_mdiis_size, ionode_id, intra_image_comm )
|
|
CALL mp_bcast( fcp_mdiis_step, 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 )
|
|
|
|
RETURN
|
|
!
|
|
END SUBROUTINE
|
|
!
|
|
!=----------------------------------------------------------------------=!
|
|
!
|
|
! Broadcast variables values for Namelist ELECTRONS
|
|
!
|
|
!=----------------------------------------------------------------------=!
|
|
!
|
|
!-----------------------------------------------------------------------
|
|
SUBROUTINE electrons_bcast()
|
|
!-----------------------------------------------------------------------
|
|
!
|
|
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( 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_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 )
|
|
!
|
|
! ... 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 )
|
|
!
|
|
! ... 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
|
|
!
|
|
!
|
|
!=----------------------------------------------------------------------=!
|
|
!
|
|
! Broadcast variables values for Namelist IONS
|
|
!
|
|
!=----------------------------------------------------------------------=!
|
|
!
|
|
!-----------------------------------------------------------------------
|
|
SUBROUTINE ions_bcast()
|
|
!-----------------------------------------------------------------------
|
|
!
|
|
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 )
|
|
!
|
|
CALL mp_bcast(l_mplathe, ionode_id, intra_image_comm )
|
|
CALL mp_bcast(n_muller, ionode_id, intra_image_comm )
|
|
CALL mp_bcast(np_muller, ionode_id, intra_image_comm )
|
|
CALL mp_bcast(l_exit_muller, ionode_id, intra_image_comm )
|
|
|
|
|
|
RETURN
|
|
!
|
|
END SUBROUTINE
|
|
!
|
|
!=----------------------------------------------------------------------=!
|
|
!
|
|
! Broadcast variables values for Namelist CELL
|
|
!
|
|
!=----------------------------------------------------------------------=!
|
|
!
|
|
!-----------------------------------------------------------------------
|
|
SUBROUTINE cell_bcast()
|
|
!-----------------------------------------------------------------------
|
|
!
|
|
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
|
|
!
|
|
!=----------------------------------------------------------------------=!
|
|
!
|
|
! Broadcast variables values for Namelist PRESS_AI
|
|
!
|
|
!=----------------------------------------------------------------------=!
|
|
!
|
|
!----------------------------------------------------------------------
|
|
SUBROUTINE press_ai_bcast()
|
|
!----------------------------------------------------------------------
|
|
!
|
|
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
|
|
!
|
|
!=----------------------------------------------------------------------------=!
|
|
!
|
|
! Broadcast variables values for Namelist WANNIER
|
|
!
|
|
!=----------------------------------------------------------------------=!
|
|
!
|
|
!-----------------------------------------------------------------------
|
|
SUBROUTINE wannier_bcast()
|
|
!-----------------------------------------------------------------------
|
|
!
|
|
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( vnbsp, ionode_id, intra_image_comm )
|
|
!
|
|
RETURN
|
|
!
|
|
END SUBROUTINE
|
|
!
|
|
!=----------------------------------------------------------------------------=!
|
|
!
|
|
! Broadcast variables values for Namelist WANNIER_NEW
|
|
!
|
|
!=----------------------------------------------------------------------------=!
|
|
!
|
|
!----------------------------------------------------------------------
|
|
SUBROUTINE wannier_ac_bcast()
|
|
!----------------------------------------------------------------------
|
|
!
|
|
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
|
|
|
|
!
|
|
!=----------------------------------------------------------------------=!
|
|
!
|
|
! Check input values for Namelist CONTROL
|
|
!
|
|
!=----------------------------------------------------------------------=!
|
|
!
|
|
!-----------------------------------------------------------------------
|
|
SUBROUTINE control_checkin( prog )
|
|
!-----------------------------------------------------------------------
|
|
!
|
|
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)
|
|
|
|
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=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)
|
|
RETURN
|
|
!
|
|
! ... control on FCP variables
|
|
!
|
|
allowed = .FALSE.
|
|
DO i = 1, SIZE(fcp_relax_allowed)
|
|
IF( TRIM(fcp_relax) == fcp_relax_allowed(i) ) allowed = .TRUE.
|
|
END DO
|
|
IF( .NOT. allowed ) &
|
|
CALL errore(sub_name, ' fcp_relax '''//TRIM(fcp_relax)//''' not allowed ', 1)
|
|
!
|
|
END SUBROUTINE
|
|
!
|
|
!=----------------------------------------------------------------------=!
|
|
!
|
|
! Check input values for Namelist ELECTRONS
|
|
!
|
|
!=----------------------------------------------------------------------=!
|
|
!
|
|
!-----------------------------------------------------------------------
|
|
SUBROUTINE electrons_checkin( prog )
|
|
!-----------------------------------------------------------------------
|
|
!
|
|
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
|
|
!
|
|
!=----------------------------------------------------------------------=!
|
|
!
|
|
! Check input values for Namelist IONS
|
|
!
|
|
!=----------------------------------------------------------------------=!
|
|
!
|
|
!-----------------------------------------------------------------------
|
|
SUBROUTINE ions_checkin( prog )
|
|
!-----------------------------------------------------------------------
|
|
!
|
|
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
|
|
!
|
|
!=----------------------------------------------------------------------=!
|
|
!
|
|
! Check input values for Namelist CELL
|
|
!
|
|
!=----------------------------------------------------------------------=!
|
|
!
|
|
!=----------------------------------------------------------------------=!
|
|
!
|
|
!-----------------------------------------------------------------------
|
|
SUBROUTINE cell_checkin( prog )
|
|
!-----------------------------------------------------------------------
|
|
!
|
|
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
|
|
!
|
|
!=----------------------------------------------------------------------=!
|
|
!
|
|
! 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 )
|
|
!
|
|
IF ( wfsd < 1 .OR. wfsd > 3 ) &
|
|
CALL errore( sub_name, ' wfsd out of range ', 1 ) !
|
|
!
|
|
RETURN
|
|
!
|
|
END SUBROUTINE
|
|
!
|
|
!=----------------------------------------------------------------------=!
|
|
!
|
|
! Check input values for Namelist WANNIER_NEW
|
|
!
|
|
!=----------------------------------------------------------------------=!
|
|
!
|
|
!----------------------------------------------------------------------
|
|
SUBROUTINE wannier_ac_checkin( prog )
|
|
!--------------------------------------------------------------------
|
|
!
|
|
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
|
|
!
|
|
!=----------------------------------------------------------------------=!
|
|
!
|
|
! 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=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 ( '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'
|
|
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 = 'bfgs'
|
|
cell_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'
|
|
!
|
|
ELSE IF ( restart_mode == "from_scratch" ) THEN
|
|
!
|
|
startingwfc = 'atomic+random'
|
|
startingpot = 'atomic'
|
|
!
|
|
ELSE
|
|
!
|
|
startingwfc = 'file'
|
|
startingpot = 'file'
|
|
!
|
|
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
|
|
!
|
|
!=----------------------------------------------------------------------=!
|
|
!
|
|
! Namelist parsing main routine
|
|
!
|
|
!=----------------------------------------------------------------------=!
|
|
!
|
|
!-----------------------------------------------------------------------
|
|
SUBROUTINE read_namelists( prog_, unit )
|
|
!-----------------------------------------------------------------------
|
|
!
|
|
! 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
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!
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IMPLICIT NONE
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!
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! ... declare variables
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!
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CHARACTER(LEN=*) :: prog_ ! specifies the calling program, allowed:
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! prog = 'PW' pwscf
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! prog = 'CP' cp
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! prog = 'PW+iPi' pwscf + i-Pi
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!
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INTEGER, INTENT(IN), optional :: unit
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!
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! ... declare other variables
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!
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CHARACTER(LEN=2) :: prog
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INTEGER :: ios
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INTEGER :: unit_loc=5
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!
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! ... end of declarations
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!
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! ----------------------------------------------
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!
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IF(PRESENT(unit)) unit_loc = unit
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!
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prog = prog_(1:2) ! Allowed: 'PW' or 'CP'
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IF( prog /= 'PW' .AND. prog /= 'CP' ) &
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CALL errore( ' read_namelists ', ' unknown calling program ', 1 )
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!
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! ... default settings for all namelists
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!
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CALL control_defaults( prog )
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CALL system_defaults( prog )
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CALL electrons_defaults( prog )
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CALL ions_defaults( prog )
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CALL cell_defaults( prog )
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!
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! ... Here start reading standard input file
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!
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!
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! ... CONTROL namelist
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!
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ios = 0
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IF( ionode ) THEN
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READ( unit_loc, control, iostat = ios )
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END IF
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CALL check_namelist_read(ios, unit_loc, "control")
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!
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CALL control_bcast( )
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CALL control_checkin( prog )
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!
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! ... fixval changes some default values according to the value
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! ... of "calculation" read in CONTROL namelist
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!
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CALL fixval( prog )
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!
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! ... SYSTEM namelist
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!
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ios = 0
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IF( ionode ) THEN
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READ( unit_loc, system, iostat = ios )
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END IF
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CALL check_namelist_read(ios, unit_loc, "system")
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!
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CALL system_bcast( )
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!
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CALL system_checkin( prog )
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!
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! ... ELECTRONS namelist
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!
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ios = 0
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IF( ionode ) THEN
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READ( unit_loc, electrons, iostat = ios )
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END IF
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CALL check_namelist_read(ios, unit_loc, "electrons")
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!
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CALL electrons_bcast( )
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CALL electrons_checkin( prog )
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!
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! ... IONS namelist - must be read only if ionic motion is expected,
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! ... or if code called by i-Pi via run_driver
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!
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ios = 0
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IF ( ionode ) THEN
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IF ( ( TRIM( calculation ) /= 'scf' .AND. &
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TRIM( calculation ) /= 'nscf' .AND. &
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TRIM( calculation ) /= 'bands' ) .OR. &
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( TRIM( prog_ ) == 'PW+iPi' ) ) THEN
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READ( unit_loc, ions, iostat = ios )
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END IF
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END IF
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CALL check_namelist_read(ios, unit_loc, "ions")
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!
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CALL ions_bcast( )
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CALL ions_checkin( prog )
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!
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! ... CELL namelist
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!
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ios = 0
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IF( ionode ) THEN
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IF( TRIM( calculation ) == 'vc-relax' .OR. &
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TRIM( calculation ) == 'vc-cp' .OR. &
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TRIM( calculation ) == 'vc-md' .OR. &
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TRIM( calculation ) == 'vc-md' .OR. &
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TRIM( calculation ) == 'vc-cp-wf') THEN
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READ( unit_loc, cell, iostat = ios )
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END IF
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END IF
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CALL check_namelist_read(ios, unit_loc, "cell")
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!
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CALL cell_bcast()
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CALL cell_checkin( prog )
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!
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ios = 0
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IF( ionode ) THEN
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if (tabps) then
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READ( unit_loc, press_ai, iostat = ios )
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end if
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END IF
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CALL check_namelist_read(ios, unit_loc, "press_ai")
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!
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CALL press_ai_bcast()
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!
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! ... WANNIER NAMELIST
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!
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CALL wannier_defaults( prog )
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ios = 0
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IF( ionode ) THEN
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IF( TRIM( calculation ) == 'cp-wf' .OR. &
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TRIM( calculation ) == 'vc-cp-wf' .OR. &
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TRIM( calculation ) == 'cp-wf-nscf') THEN
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READ( unit_loc, wannier, iostat = ios )
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END IF
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END IF
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CALL check_namelist_read(ios, unit_loc, "wannier")
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!
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CALL wannier_bcast()
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CALL wannier_checkin( prog )
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!
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! ... WANNIER_NEW NAMELIST
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!
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CALL wannier_ac_defaults( prog )
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ios = 0
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IF( ionode ) THEN
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IF( use_wannier ) THEN
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READ( unit_loc, wannier_ac, iostat = ios )
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END IF
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END IF
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CALL check_namelist_read(ios, unit_loc, "wannier_ac")
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!
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CALL wannier_ac_bcast()
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CALL wannier_ac_checkin( prog )
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!
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RETURN
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!
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END SUBROUTINE read_namelists
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!
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SUBROUTINE check_namelist_read(ios, unit_loc, nl_name)
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USE io_global, ONLY : ionode, ionode_id
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USE mp, ONLY : mp_bcast
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USE mp_images, ONLY : intra_image_comm
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!
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IMPLICIT NONE
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INTEGER,INTENT(in) :: ios, unit_loc
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CHARACTER(LEN=*) :: nl_name
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CHARACTER(len=512) :: line
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INTEGER :: ios2
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!
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IF( ionode ) THEN
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ios2=0
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IF (ios /=0) THEN
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BACKSPACE(unit_loc)
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READ(unit_loc,'(A512)', iostat=ios2) line
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END IF
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END IF
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CALL mp_bcast( ios2, ionode_id, intra_image_comm )
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IF( ios2 /= 0 ) THEN
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CALL errore( ' read_namelists ', ' could not find namelist &'//TRIM(nl_name), 2)
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ENDIF
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!
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CALL mp_bcast( ios, ionode_id, intra_image_comm )
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CALL mp_bcast( line, ionode_id, intra_image_comm )
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IF( ios /= 0 ) THEN
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CALL errore( ' read_namelists ', &
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' bad line in namelist &'//TRIM(nl_name)//&
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': "'//TRIM(line)//'" (error could be in the previous line)',&
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1 )
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END IF
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!
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END SUBROUTINE check_namelist_read
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!
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END MODULE read_namelists_module
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