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quantum-espresso/Modules/read_namelists.f90

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67 KiB
Fortran
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!
! Copyright (C) 2002-2008 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!----------------------------------------------------------------------------
MODULE read_namelists_module
!----------------------------------------------------------------------------
!
! ... this module handles the reading of input namelists
! ... written by: Carlo Cavazzoni
! --------------------------------------------------
!
USE kinds, ONLY : DP
USE input_parameters
!
IMPLICIT NONE
!
SAVE
!
PRIVATE
!
REAL(DP), PARAMETER :: sm_not_set = -20.0_DP
!
PUBLIC :: read_namelists, sm_not_set
!
! ... end of module-scope declarations
!
! ----------------------------------------------
!
CONTAINS
!
!=-----------------------------------------------------------------------=!
!
! Variables initialization for Namelist CONTROL
!
!=-----------------------------------------------------------------------=!
!
!-----------------------------------------------------------------------
SUBROUTINE control_defaults( prog )
!-----------------------------------------------------------------------
!
IMPLICIT NONE
!
CHARACTER(LEN=2) :: prog ! ... specify the calling program
!
!
IF ( prog == 'PW' ) THEN
title = ' '
calculation = 'scf'
ELSE
title = 'MD Simulation'
calculation = 'cp'
END IF
verbosity = 'default'
IF( prog == 'PW' ) restart_mode = 'from_scratch'
IF( prog == 'CP' ) restart_mode = 'restart'
nstep = 50
IF( prog == 'PW' ) iprint = 100000
IF( prog == 'CP' ) iprint = 10
IF( prog == 'PW' ) isave = 0
IF( prog == 'CP' ) isave = 100
!
tstress = .FALSE.
tprnfor = .FALSE.
tabps = .FALSE.
!
IF( prog == 'PW' ) dt = 20.0_DP
IF( prog == 'CP' ) dt = 1.0_DP
!
ndr = 50
ndw = 50
!
! ... use the path specified as outdir and the filename prefix
! ... to store output data
!
CALL get_env( 'ESPRESSO_TMPDIR', outdir )
IF ( TRIM( outdir ) == ' ' ) outdir = './'
IF( prog == 'PW' ) prefix = 'pwscf'
IF( prog == 'CP' ) prefix = 'cp'
!
! ... directory containing the pseudopotentials
!
CALL get_env( 'ESPRESSO_PSEUDO', pseudo_dir )
IF ( TRIM( pseudo_dir ) == ' ') THEN
CALL get_env( 'HOME', pseudo_dir )
pseudo_dir = TRIM( pseudo_dir ) // '/espresso/pseudo/'
END IF
!
refg = 0.05_DP
max_seconds = 1.E+7_DP
ekin_conv_thr = 1.E-6_DP
etot_conv_thr = 1.E-4_DP
forc_conv_thr = 1.E-3_DP
disk_io = 'default'
dipfield = .FALSE.
lberry = .FALSE.
gdir = 0
nppstr = 0
wf_collect = .FALSE.
printwfc = -1
lelfield = .FALSE.
nberrycyc = 1
lkpoint_dir = .TRUE.
!
saverho = .TRUE.
!
RETURN
!
END SUBROUTINE
!
!=----------------------------------------------------------------------=!
!
! Variables initialization for Namelist SYSTEM
!
!=----------------------------------------------------------------------=!
!
!-----------------------------------------------------------------------
SUBROUTINE system_defaults( prog )
!-----------------------------------------------------------------------
!
IMPLICIT NONE
!
CHARACTER(LEN=2) :: prog ! ... specify the calling program
!
!
ibrav = -1
celldm = (/ 0.0_DP, 0.0_DP, 0.0_DP, 0.0_DP, 0.0_DP, 0.0_DP /)
a = 0.0_DP
b = 0.0_DP
c = 0.0_DP
cosab = 0.0_DP
cosac = 0.0_DP
cosbc = 0.0_DP
nat = 0
ntyp = 0
nbnd = 0
tot_charge = 0.0_DP
tot_magnetization = -1
ecutwfc = 0.0_DP
ecutrho = 0.0_DP
nr1 = 0
nr2 = 0
nr3 = 0
nr1s = 0
nr2s = 0
nr3s = 0
nr1b = 0
nr2b = 0
nr3b = 0
occupations = 'fixed'
smearing = 'gaussian'
degauss = 0.0_DP
nspin = 1
nosym = .FALSE.
nosym_evc = .FALSE.
force_symmorphic = .FALSE.
noinv = .FALSE.
ecfixed = 0.0_DP
qcutz = 0.0_DP
q2sigma = 0.01_DP
input_dft = 'none'
!
! ... set starting_magnetization to an invalid value:
! ... in PW starting_magnetization MUST be set for at least one atomic type
! ... (unless the magnetization is set in other ways)
! ... in CP starting_magnetization MUST REMAIN UNSET
!
starting_magnetization = sm_not_set
IF ( prog == 'PW' ) THEN
!
starting_ns_eigenvalue = -1.0_DP
U_projection_type = 'atomic'
!
END IF
lda_plus_U = .FALSE.
Hubbard_U = 0.0_DP
Hubbard_alpha = 0.0_DP
edir = 1
emaxpos = 0.5_DP
eopreg = 0.1_DP
eamp = 0.0_DP
!
! ... postprocessing of DOS & phonons & el-ph
la2F = .FALSE.
!
! ... non collinear program variables
!
lspinorb = .FALSE.
noncolin = .FALSE.
lambda = 1.0_DP
constrained_magnetization= 'none'
fixed_magnetization = 0.0_DP
B_field = 0.0_DP
angle1 = 0.0_DP
angle2 = 0.0_DP
report = 1
!
assume_isolated = 'none'
!
one_atom_occupations=.FALSE.
!
spline_ps = .false.
!
real_space = .false.
!
! ... DFT-D
!
london = .false.
london_s6 = 0.75_DP
london_rcut = 200.00_DP
!
RETURN
!
END SUBROUTINE
! DCC
!=----------------------------------------------------------------------=!
!
! Variables initialization for Namelist EE
!
!=----------------------------------------------------------------------=!
!
!-----------------------------------------------------------------------
SUBROUTINE ee_defaults( prog )
!-----------------------------------------------------------------------
!
IMPLICIT NONE
!
CHARACTER(LEN=2) :: prog ! ... specify the calling program
!
!
ncompx = 1
ncompy = 1
ncompz = 1
mr1 = 0
mr2 = 0
mr3 = 0
ecutcoarse = 100.D0
errtol = 1.d-22
nlev = 2
itmax = 1000
whichbc = 0
! centercompx = 0.D0
! centercompy = 0.D0
! centercompz = 0.D0
! spreadcomp = -9999.D0
mixing_charge_compensation = 1.0D0
n_charge_compensation = 5
comp_thr = 1.D-4
! multipole = 'dipole'
! poisson_maxiter = 5000
! poisson_thr = 1.D-6
! comp_thr = 1.D-2
! ebc_thr = 1.D-2
! rhoionmax = 1.D0
! smoothspr = 0.25D0
! deltapot = 5.D-1
nlev = 2
! which_smoothing = 'sphere'
RETURN
!
END SUBROUTINE
!
!=----------------------------------------------------------------------=!
!
! Variables initialization for Namelist ELECTRONS
!
!=----------------------------------------------------------------------=!
!
!-----------------------------------------------------------------------
SUBROUTINE electrons_defaults( prog )
!-----------------------------------------------------------------------
!
IMPLICIT NONE
!
CHARACTER(LEN=2) :: prog ! ... specify the calling program
!
!
emass = 400.0_DP
emass_cutoff = 2.5_DP
orthogonalization = 'ortho'
ortho_eps = 1.E-8_DP
ortho_max = 20
electron_maxstep = 100
!
! ... ( 'sd' | 'cg' | 'damp' | 'verlet' | 'none' | 'diis' )
!
electron_dynamics = 'none'
electron_damping = 0.1_DP
!
! ... ( 'zero' | 'default' )
!
electron_velocities = 'default'
!
! ... ( 'nose' | 'not_controlled' | 'rescaling')
!
electron_temperature = 'not_controlled'
ekincw = 0.001_DP
fnosee = 1.0_DP
ampre = 0.0_DP
grease = 1.0_DP
IF ( prog == 'PW' ) THEN
!
startingwfc = 'atomic'
startingpot = 'atomic'
!
ELSE
!
startingwfc = 'random'
startingpot = ' '
!
END IF
conv_thr = 1.E-6_DP
diis_size = 4
diis_nreset = 3
diis_hcut = 1.0_DP
diis_wthr = 0.0_DP
diis_delt = 0.0_DP
diis_maxstep = 100
diis_rot = .FALSE.
diis_fthr = 0.0_DP
diis_temp = 0.0_DP
diis_achmix = 0.0_DP
diis_g0chmix = 0.0_DP
diis_g1chmix = 0.0_DP
diis_nchmix = 3
diis_nrot = 3
diis_rothr = 0.0_DP
diis_ethr = 0.0_DP
diis_chguess = .FALSE.
mixing_mode = 'plain'
mixing_fixed_ns = 0
mixing_beta = 0.7_DP
mixing_ndim = 8
diagonalization = 'david'
diago_thr_init = 0.0_DP
diago_cg_maxiter = 20
diago_david_ndim = 4
diago_diis_ndim = 3
diago_full_acc = .FALSE.
!
sic = 'none'
sic_epsilon = 0.0_DP
sic_alpha = 0.0_DP
force_pairing = .false.
!
fermi_energy = 0.0_DP
n_inner = 2
niter_cold_restart=1
lambda_cold=0.03_DP
rotation_dynamics = "line-minimization"
occupation_dynamics = "line-minimization"
rotmass = 0.0_DP
occmass = 0.0_DP
rotation_damping = 0.0_DP
occupation_damping = 0.0_DP
!
tcg = .FALSE.
maxiter = 100
passop = 0.3_DP
niter_cg_restart = 20
etresh = 1.E-6_DP
!
epol = 3
efield = 0.0_DP
epol2 = 3
efield2 = 0.0_DP
efield_cart(1)=0.d0
efield_cart(2)=0.d0
efield_cart(3)=0.d0
!
occupation_constraints = .false.
!
RETURN
!
END SUBROUTINE
!
!=----------------------------------------------------------------------=!
!
! Variables initialization for Namelist WANNIER_AC
!
!----------------------------------------------------------------------
SUBROUTINE wannier_ac_defaults( prog )
!----------------------------------------------------------------------
!
IMPLICIT NONE
!
CHARACTER(LEN=2) :: prog ! ... specify the calling program
!
!
plot_wannier = .FALSE.
use_energy_int = .FALSE.
print_wannier_coeff = .FALSE.
nwan = 0
constrain_pot = 0.d0
plot_wan_num = 0
plot_wan_spin = 1
!
RETURN
!
END SUBROUTINE
!=----------------------------------------------------------------------=!
!
! Variables initialization for Namelist IONS
!
!=----------------------------------------------------------------------=!
!
!-----------------------------------------------------------------------
SUBROUTINE ions_defaults( prog )
!-----------------------------------------------------------------------
!
IMPLICIT NONE
!
CHARACTER(LEN=2) :: prog ! ... specify the calling program
!
!
! ... ( 'full' | 'coarse-grained' )
!
phase_space = 'full'
!
! ... ( 'sd' | 'cg' | 'damp' | 'verlet' | 'none' | 'bfgs' | 'beeman' )
!
ion_dynamics = 'none'
ion_radius = 0.5_DP
ion_damping = 0.1_DP
!
! ... ( 'default' | 'from_input' )
!
ion_positions = 'default'
!
! ... ( 'zero' | 'default' | 'from_input' )
!
ion_velocities = 'default'
!
! ... ( 'nose' | 'not_controlled' | 'rescaling' | 'berendsen' |
! 'andersen' | 'langevin' )
!
ion_temperature = 'not_controlled'
!
tempw = 300.0_DP
fnosep = -1.0_DP
fnosep(1) = 1.0_DP
nhpcl = 0
nhptyp = 0
ndega = 0
tranp = .FALSE.
amprp = 0.0_DP
greasp = 1.0_DP
tolp = 100.0_DP
ion_nstepe = 1
ion_maxstep = 100
delta_t = 1.0_DP
nraise = 1
!
refold_pos = .FALSE.
remove_rigid_rot = .FALSE.
!
upscale = 10.0_DP
pot_extrapolation = 'atomic'
wfc_extrapolation = 'none'
!
!
! ... defaults for "path" optimisations variables
!
num_of_images = 0
first_last_opt = .FALSE.
use_masses = .FALSE.
use_freezing = .FALSE.
opt_scheme = 'quick-min'
temp_req = 0.0_DP
ds = 1.0_DP
path_thr = 0.05_DP
CI_scheme = 'no-CI'
k_max = 0.1_DP
k_min = 0.1_DP
fixed_tan = .FALSE.
!
! ... BFGS defaults
!
bfgs_ndim = 1
trust_radius_max = 0.8_DP ! bohr
trust_radius_min = 1.E-4_DP ! bohr
trust_radius_ini = 0.5_DP ! bohr
w_1 = 0.01_DP
w_2 = 0.50_DP
!
sic_rloc = 0.0_DP
!
! ... meta-dynamics defaults
!
fe_step = 0.4_DP
fe_nstep = 100
sw_nstep = 10
eq_nstep = 0
g_amplitude = 0.005_DP
!
RETURN
!
END SUBROUTINE
!
!=----------------------------------------------------------------------=!
!
! Variables initialization for Namelist CELL
!
!=----------------------------------------------------------------------=!
!
!-----------------------------------------------------------------------
SUBROUTINE cell_defaults( prog )
!-----------------------------------------------------------------------
!
IMPLICIT NONE
!
CHARACTER(LEN=2) :: prog ! ... specify the calling program
!
!
cell_parameters = 'default'
!
! ... ( 'sd' | 'pr' | 'none' | 'w' | 'damp-pr' | 'damp-w' | 'bfgs' )
!
cell_dynamics = 'none'
!
! ... ( 'zero' | 'default' )
!
cell_velocities = 'default'
press = 0.0_DP
wmass = 0.0_DP
!
! ... ( 'nose' | 'not_controlled' | 'rescaling' )
!
cell_temperature = 'not_controlled'
temph = 0.0_DP
fnoseh = 1.0_DP
greash = 1.0_DP
!
! ... ('all'* | 'volume' | 'x' | 'y' | 'z' | 'xy' | 'xz' | 'yz' | 'xyz' )
!
cell_dofree = 'all'
cell_factor = 0.0_DP
cell_nstepe = 1
cell_damping = 0.0_DP
press_conv_thr = 0.5_DP
!
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
!
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
!
IMPLICIT NONE
!
CALL mp_bcast( title, ionode_id )
CALL mp_bcast( calculation, ionode_id )
CALL mp_bcast( verbosity, ionode_id )
CALL mp_bcast( restart_mode, ionode_id )
CALL mp_bcast( nstep, ionode_id )
CALL mp_bcast( iprint, ionode_id )
CALL mp_bcast( isave, ionode_id )
CALL mp_bcast( tstress, ionode_id )
CALL mp_bcast( tprnfor, ionode_id )
CALL mp_bcast( tabps, ionode_id )
CALL mp_bcast( dt, ionode_id )
CALL mp_bcast( ndr, ionode_id )
CALL mp_bcast( ndw, ionode_id )
CALL mp_bcast( outdir, ionode_id )
CALL mp_bcast( wfcdir, ionode_id )
CALL mp_bcast( prefix, ionode_id )
CALL mp_bcast( max_seconds, ionode_id )
CALL mp_bcast( ekin_conv_thr, ionode_id )
CALL mp_bcast( etot_conv_thr, ionode_id )
CALL mp_bcast( forc_conv_thr, ionode_id )
CALL mp_bcast( pseudo_dir, ionode_id )
CALL mp_bcast( refg, ionode_id )
CALL mp_bcast( disk_io, ionode_id )
CALL mp_bcast( tefield, ionode_id )
CALL mp_bcast( tefield2, ionode_id )
CALL mp_bcast( dipfield, ionode_id )
CALL mp_bcast( lberry, ionode_id )
CALL mp_bcast( gdir, ionode_id )
CALL mp_bcast( nppstr, ionode_id )
CALL mp_bcast( lkpoint_dir, ionode_id )
CALL mp_bcast( wf_collect, ionode_id )
CALL mp_bcast( printwfc, ionode_id )
CALL mp_bcast( lelfield, ionode_id )
CALL mp_bcast( nberrycyc, ionode_id )
CALL mp_bcast( saverho, ionode_id )
!
RETURN
!
END SUBROUTINE
!
!=----------------------------------------------------------------------=!
!
! Broadcast variables values for Namelist SYSTEM
!
!=----------------------------------------------------------------------=!
!
!-----------------------------------------------------------------------
SUBROUTINE system_bcast()
!-----------------------------------------------------------------------
!
USE io_global, ONLY : ionode_id
USE mp, ONLY : mp_bcast
!
IMPLICIT NONE
!
CALL mp_bcast( ibrav, ionode_id )
CALL mp_bcast( celldm, ionode_id )
CALL mp_bcast( a, ionode_id )
CALL mp_bcast( b, ionode_id )
CALL mp_bcast( c, ionode_id )
CALL mp_bcast( cosab, ionode_id )
CALL mp_bcast( cosac, ionode_id )
CALL mp_bcast( cosbc, ionode_id )
CALL mp_bcast( nat, ionode_id )
CALL mp_bcast( ntyp, ionode_id )
CALL mp_bcast( nbnd, ionode_id )
CALL mp_bcast( tot_charge, ionode_id )
CALL mp_bcast( tot_magnetization, ionode_id )
CALL mp_bcast( ecutwfc, ionode_id )
CALL mp_bcast( ecutrho, ionode_id )
CALL mp_bcast( nr1, ionode_id )
CALL mp_bcast( nr2, ionode_id )
CALL mp_bcast( nr3, ionode_id )
CALL mp_bcast( nr1s, ionode_id )
CALL mp_bcast( nr2s, ionode_id )
CALL mp_bcast( nr3s, ionode_id )
CALL mp_bcast( nr1b, ionode_id )
CALL mp_bcast( nr2b, ionode_id )
CALL mp_bcast( nr3b, ionode_id )
CALL mp_bcast( occupations, ionode_id )
CALL mp_bcast( smearing, ionode_id )
CALL mp_bcast( degauss, ionode_id )
CALL mp_bcast( nspin, ionode_id )
CALL mp_bcast( nosym, ionode_id )
CALL mp_bcast( nosym_evc, ionode_id )
CALL mp_bcast( noinv, ionode_id )
CALL mp_bcast( force_symmorphic, ionode_id )
CALL mp_bcast( ecfixed, ionode_id )
CALL mp_bcast( qcutz, ionode_id )
CALL mp_bcast( q2sigma, ionode_id )
CALL mp_bcast( input_dft, ionode_id )
#ifdef EXX
CALL mp_bcast( nqx1, ionode_id )
CALL mp_bcast( nqx2, ionode_id )
CALL mp_bcast( nqx3, ionode_id )
CALL mp_bcast( exxdiv_treatment, ionode_id )
CALL mp_bcast( x_gamma_extrapolation, ionode_id )
CALL mp_bcast( yukawa, ionode_id )
CALL mp_bcast( ecutvcut, ionode_id )
#endif
CALL mp_bcast( starting_magnetization, ionode_id )
CALL mp_bcast( starting_ns_eigenvalue, ionode_id )
CALL mp_bcast( U_projection_type, ionode_id )
CALL mp_bcast( lda_plus_U, ionode_id )
CALL mp_bcast( Hubbard_U, ionode_id )
CALL mp_bcast( Hubbard_alpha, ionode_id )
CALL mp_bcast( edir, ionode_id )
CALL mp_bcast( emaxpos, ionode_id )
CALL mp_bcast( eopreg, ionode_id )
CALL mp_bcast( eamp, ionode_id )
CALL mp_bcast( la2F, ionode_id )
!
! ... non collinear broadcast
!
CALL mp_bcast( lspinorb, ionode_id )
CALL mp_bcast( noncolin, ionode_id )
CALL mp_bcast( angle1, ionode_id )
CALL mp_bcast( angle2, ionode_id )
CALL mp_bcast( report, ionode_id )
CALL mp_bcast( constrained_magnetization, ionode_id )
CALL mp_bcast( B_field, ionode_id )
CALL mp_bcast( fixed_magnetization, ionode_id )
CALL mp_bcast( lambda, ionode_id )
!
CALL mp_bcast( assume_isolated, ionode_id )
CALL mp_bcast( one_atom_occupations, ionode_id )
CALL mp_bcast( spline_ps, ionode_id )
!
CALL mp_bcast( london, ionode_id )
CALL mp_bcast( london_s6, ionode_id )
CALL mp_bcast( london_rcut, ionode_id )
!
RETURN
!
END SUBROUTINE
! DCC
!=----------------------------------------------------------------------=!
!
! Broadcast variables values for Namelist EE
!
!=----------------------------------------------------------------------=!
!
!-----------------------------------------------------------------------
SUBROUTINE ee_bcast()
!-----------------------------------------------------------------------
!
USE io_global, ONLY : ionode_id
USE mp, ONLY : mp_bcast
!
IMPLICIT NONE
!
CALL mp_bcast( ecutcoarse, ionode_id )
CALL mp_bcast( mixing_charge_compensation, ionode_id )
CALL mp_bcast( errtol, ionode_id )
CALL mp_bcast( comp_thr, ionode_id )
CALL mp_bcast( nlev, ionode_id )
CALL mp_bcast( itmax, ionode_id )
CALL mp_bcast( whichbc, ionode_id )
CALL mp_bcast( n_charge_compensation, ionode_id )
CALL mp_bcast( ncompx, ionode_id )
CALL mp_bcast( ncompy, ionode_id )
CALL mp_bcast( ncompz, ionode_id )
CALL mp_bcast( mr1, ionode_id )
CALL mp_bcast( mr2, ionode_id )
CALL mp_bcast( mr3, ionode_id )
CALL mp_bcast( cellmin, ionode_id )
CALL mp_bcast( cellmax, ionode_id )
RETURN
!
END SUBROUTINE
!
!=----------------------------------------------------------------------=!
!
! Broadcast variables values for Namelist ELECTRONS
!
!=----------------------------------------------------------------------=!
!
!-----------------------------------------------------------------------
SUBROUTINE electrons_bcast()
!-----------------------------------------------------------------------
!
USE io_global, ONLY : ionode_id
USE mp, ONLY : mp_bcast
!
IMPLICIT NONE
!
CALL mp_bcast( emass, ionode_id )
CALL mp_bcast( emass_cutoff, ionode_id )
CALL mp_bcast( orthogonalization, ionode_id )
CALL mp_bcast( electron_maxstep, ionode_id )
CALL mp_bcast( ortho_eps, ionode_id )
CALL mp_bcast( ortho_max, ionode_id )
CALL mp_bcast( electron_dynamics, ionode_id )
CALL mp_bcast( electron_damping, ionode_id )
CALL mp_bcast( electron_velocities, ionode_id )
CALL mp_bcast( electron_temperature, ionode_id )
CALL mp_bcast( conv_thr, ionode_id )
CALL mp_bcast( ekincw, ionode_id )
CALL mp_bcast( fnosee, ionode_id )
CALL mp_bcast( startingwfc, ionode_id )
CALL mp_bcast( ampre, ionode_id )
CALL mp_bcast( grease, ionode_id )
CALL mp_bcast( startingpot, ionode_id )
CALL mp_bcast( diis_size, ionode_id )
CALL mp_bcast( diis_nreset, ionode_id )
CALL mp_bcast( diis_hcut, ionode_id )
CALL mp_bcast( diis_wthr, ionode_id )
CALL mp_bcast( diis_delt, ionode_id )
CALL mp_bcast( diis_maxstep, ionode_id )
CALL mp_bcast( diis_rot, ionode_id )
CALL mp_bcast( diis_fthr, ionode_id )
CALL mp_bcast( diis_temp, ionode_id )
CALL mp_bcast( diis_achmix, ionode_id )
CALL mp_bcast( diis_g0chmix, ionode_id )
CALL mp_bcast( diis_g1chmix, ionode_id )
CALL mp_bcast( diis_nchmix, ionode_id )
CALL mp_bcast( diis_nrot, ionode_id )
CALL mp_bcast( diis_rothr, ionode_id )
CALL mp_bcast( diis_ethr, ionode_id )
CALL mp_bcast( diis_chguess, ionode_id )
CALL mp_bcast( mixing_fixed_ns, ionode_id )
CALL mp_bcast( mixing_mode, ionode_id )
CALL mp_bcast( mixing_beta, ionode_id )
CALL mp_bcast( mixing_ndim, ionode_id )
CALL mp_bcast( tqr, ionode_id )
CALL mp_bcast( diagonalization, ionode_id )
CALL mp_bcast( diago_thr_init, ionode_id )
CALL mp_bcast( diago_cg_maxiter, ionode_id )
CALL mp_bcast( diago_david_ndim, ionode_id )
CALL mp_bcast( diago_diis_ndim, ionode_id )
CALL mp_bcast( diago_full_acc, ionode_id )
CALL mp_bcast( sic, ionode_id )
CALL mp_bcast( sic_epsilon , ionode_id )
CALL mp_bcast( sic_alpha , ionode_id )
CALL mp_bcast( force_pairing , ionode_id )
!
! ... ensemble-DFT
!
CALL mp_bcast( fermi_energy, ionode_id )
CALL mp_bcast( n_inner, ionode_id )
CALL mp_bcast( niter_cold_restart, ionode_id )
CALL mp_bcast( lambda_cold, ionode_id )
CALL mp_bcast( rotation_dynamics, ionode_id )
CALL mp_bcast( occupation_dynamics,ionode_id )
CALL mp_bcast( rotmass, ionode_id )
CALL mp_bcast( occmass, ionode_id )
CALL mp_bcast( rotation_damping, ionode_id )
CALL mp_bcast( occupation_damping, ionode_id )
!
! ... conjugate gradient
!
CALL mp_bcast( tcg, ionode_id )
CALL mp_bcast( maxiter, ionode_id )
CALL mp_bcast( etresh, ionode_id )
CALL mp_bcast( passop, ionode_id )
CALL mp_bcast( niter_cg_restart, ionode_id )
!
! ... electric field
!
CALL mp_bcast( epol, ionode_id )
CALL mp_bcast( efield, ionode_id )
!
CALL mp_bcast( epol2, ionode_id )
CALL mp_bcast( efield2, ionode_id )
CALL mp_bcast( efield_cart, ionode_id )
!
! ... occupation constraints ...
!
CALL mp_bcast( occupation_constraints, ionode_id )
!
! ... real space ...
CALL mp_bcast( real_space, ionode_id)
RETURN
!
END SUBROUTINE
!
!
!=----------------------------------------------------------------------=!
!
! Broadcast variables values for Namelist IONS
!
!=----------------------------------------------------------------------=!
!
!-----------------------------------------------------------------------
SUBROUTINE ions_bcast()
!-----------------------------------------------------------------------
!
USE io_global, ONLY: ionode_id
USE mp, ONLY: mp_bcast
!
IMPLICIT NONE
!
CALL mp_bcast( phase_space, ionode_id )
CALL mp_bcast( ion_dynamics, ionode_id )
CALL mp_bcast( ion_radius, ionode_id )
CALL mp_bcast( ion_damping, ionode_id )
CALL mp_bcast( ion_positions, ionode_id )
CALL mp_bcast( ion_velocities, ionode_id )
CALL mp_bcast( ion_temperature, ionode_id )
CALL mp_bcast( tempw, ionode_id )
CALL mp_bcast( fnosep, ionode_id )
CALL mp_bcast( nhgrp, ionode_id )
CALL mp_bcast( fnhscl, ionode_id )
CALL mp_bcast( nhpcl, ionode_id )
CALL mp_bcast( nhptyp, ionode_id )
CALL mp_bcast( ndega, ionode_id )
CALL mp_bcast( tranp, ionode_id )
CALL mp_bcast( amprp, ionode_id )
CALL mp_bcast( greasp, ionode_id )
CALL mp_bcast( tolp, ionode_id )
CALL mp_bcast( ion_nstepe, ionode_id )
CALL mp_bcast( ion_maxstep, ionode_id )
CALL mp_bcast( delta_t, ionode_id )
CALL mp_bcast( nraise, ionode_id )
CALL mp_bcast( refold_pos, ionode_id )
CALL mp_bcast( remove_rigid_rot, ionode_id )
CALL mp_bcast( upscale, ionode_id )
CALL mp_bcast( pot_extrapolation, ionode_id )
CALL mp_bcast( wfc_extrapolation, ionode_id )
!
! ... "path" variables broadcast
!
CALL mp_bcast( num_of_images, ionode_id )
CALL mp_bcast( first_last_opt, ionode_id )
CALL mp_bcast( use_masses, ionode_id )
CALL mp_bcast( use_freezing, ionode_id )
CALL mp_bcast( fixed_tan, ionode_id )
CALL mp_bcast( CI_scheme, ionode_id )
CALL mp_bcast( opt_scheme, ionode_id )
CALL mp_bcast( temp_req, ionode_id )
CALL mp_bcast( ds, ionode_id )
CALL mp_bcast( k_max, ionode_id )
CALL mp_bcast( k_min, ionode_id )
CALL mp_bcast( path_thr, ionode_id )
!
! ... BFGS
!
CALL mp_bcast( bfgs_ndim, ionode_id )
CALL mp_bcast( trust_radius_max, ionode_id )
CALL mp_bcast( trust_radius_min, ionode_id )
CALL mp_bcast( trust_radius_ini, ionode_id )
CALL mp_bcast( w_1, ionode_id )
CALL mp_bcast( w_2, ionode_id )
!
CALL mp_bcast( sic_rloc, ionode_id )
!
CALL mp_bcast( fe_step, ionode_id )
CALL mp_bcast( fe_nstep, ionode_id )
CALL mp_bcast( sw_nstep, ionode_id )
CALL mp_bcast( eq_nstep, ionode_id )
CALL mp_bcast( g_amplitude, ionode_id )
!
RETURN
!
END SUBROUTINE
!
!=----------------------------------------------------------------------=!
!
! Broadcast variables values for Namelist CELL
!
!=----------------------------------------------------------------------=!
!
!-----------------------------------------------------------------------
SUBROUTINE cell_bcast()
!-----------------------------------------------------------------------
!
USE io_global, ONLY: ionode_id
USE mp, ONLY: mp_bcast
!
IMPLICIT NONE
!
CALL mp_bcast( cell_parameters, ionode_id )
CALL mp_bcast( cell_dynamics, ionode_id )
CALL mp_bcast( cell_velocities, ionode_id )
CALL mp_bcast( cell_dofree, ionode_id )
CALL mp_bcast( press, ionode_id )
CALL mp_bcast( wmass, ionode_id )
CALL mp_bcast( cell_temperature, ionode_id )
CALL mp_bcast( temph, ionode_id )
CALL mp_bcast( fnoseh, ionode_id )
CALL mp_bcast( greash, ionode_id )
CALL mp_bcast( cell_factor, ionode_id )
CALL mp_bcast( cell_nstepe, ionode_id )
CALL mp_bcast( cell_damping, ionode_id )
CALL mp_bcast( press_conv_thr, ionode_id )
!
RETURN
!
END SUBROUTINE
!
!=----------------------------------------------------------------------=!
!
! Broadcast variables values for Namelist PRESS_AI
!
!=----------------------------------------------------------------------=!
!
!----------------------------------------------------------------------
SUBROUTINE press_ai_bcast()
!----------------------------------------------------------------------
!
USE io_global, ONLY: ionode_id
USE mp, ONLY: mp_bcast
!
IMPLICIT NONE
!
!
CALL mp_bcast( abivol, ionode_id )
CALL mp_bcast( abisur, ionode_id )
CALL mp_bcast( t_gauss, ionode_id )
CALL mp_bcast( cntr, ionode_id )
CALL mp_bcast( P_ext, ionode_id )
CALL mp_bcast( Surf_t, ionode_id )
CALL mp_bcast( pvar, ionode_id )
CALL mp_bcast( P_in, ionode_id )
CALL mp_bcast( P_fin, ionode_id )
CALL mp_bcast( delta_eps, ionode_id )
CALL mp_bcast( delta_sigma, ionode_id )
CALL mp_bcast( fill_vac, ionode_id )
CALL mp_bcast( scale_at, ionode_id )
CALL mp_bcast( n_cntr, ionode_id )
CALL mp_bcast( axis, ionode_id )
CALL mp_bcast( rho_thr, ionode_id )
CALL mp_bcast( dthr, ionode_id )
CALL mp_bcast( step_rad, ionode_id )
CALL mp_bcast( jellium, ionode_id )
CALL mp_bcast( R_j, ionode_id )
CALL mp_bcast( h_j, ionode_id )
!
RETURN
!
END SUBROUTINE
!
!=----------------------------------------------------------------------------=!
!
! Broadcast variables values for Namelist WANNIER
!
!=----------------------------------------------------------------------=!
!
!-----------------------------------------------------------------------
SUBROUTINE wannier_bcast()
!-----------------------------------------------------------------------
!
USE io_global, ONLY: ionode_id
USE mp, ONLY: mp_bcast
!
IMPLICIT NONE
!
CALL mp_bcast( wf_efield, ionode_id )
CALL mp_bcast( wf_switch, ionode_id )
CALL mp_bcast( sw_len, ionode_id )
CALL mp_bcast( efx0, ionode_id )
CALL mp_bcast( efy0, ionode_id )
CALL mp_bcast( efz0, ionode_id )
CALL mp_bcast( efx1, ionode_id )
CALL mp_bcast( efy1, ionode_id )
CALL mp_bcast( efz1, ionode_id )
CALL mp_bcast( wfsd, ionode_id )
CALL mp_bcast( wfdt, ionode_id )
CALL mp_bcast( maxwfdt, ionode_id )
CALL mp_bcast( wf_q, ionode_id )
CALL mp_bcast( wf_friction, ionode_id )
CALL mp_bcast( nit, ionode_id )
CALL mp_bcast( nsd, ionode_id )
CALL mp_bcast( nsteps, ionode_id )
CALL mp_bcast( tolw, ionode_id )
CALL mp_bcast( adapt, ionode_id )
CALL mp_bcast( calwf, ionode_id )
CALL mp_bcast( nwf, ionode_id )
CALL mp_bcast( wffort, ionode_id )
CALL mp_bcast( writev, ionode_id )
!
RETURN
!
END SUBROUTINE
!
!=----------------------------------------------------------------------------=!
!
! Broadcast variables values for Namelist WANNIER_NEW
!
!=----------------------------------------------------------------------------=!
!
!----------------------------------------------------------------------
SUBROUTINE wannier_ac_bcast()
!----------------------------------------------------------------------
!
USE io_global, ONLY: ionode_id
USE mp, ONLY: mp_bcast
!
IMPLICIT NONE
!
!
CALL mp_bcast( plot_wannier,ionode_id )
CALL mp_bcast( use_energy_int,ionode_id )
CALL mp_bcast( print_wannier_coeff,ionode_id )
CALL mp_bcast( nwan, ionode_id )
CALL mp_bcast( plot_wan_num,ionode_id )
CALL mp_bcast( plot_wan_spin,ionode_id )
! CALL mp_bcast( wan_data,ionode_id )
CALL mp_bcast( constrain_pot, ionode_id )
RETURN
!
END SUBROUTINE
!
!=----------------------------------------------------------------------=!
!
! Check input values for Namelist CONTROL
!
!=----------------------------------------------------------------------=!
!
!-----------------------------------------------------------------------
SUBROUTINE control_checkin( prog )
!-----------------------------------------------------------------------
!
IMPLICIT NONE
!
CHARACTER(LEN=2) :: prog ! ... specify the calling program
CHARACTER(LEN=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 )
!
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 '
#ifdef EXX
INTEGER :: i
LOGICAL :: allowed
#endif
!
!
IF( ibrav < 0 .OR. ibrav > 14 ) &
CALL errore( sub_name ,' ibrav out of range ', MAX( 1, ibrav) )
!
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( lda_plus_U ) &
CALL infomsg( sub_name ,' lda_plus_U is not used in CP ')
IF( la2F ) &
CALL infomsg( sub_name ,' la2F is not used in CP ')
IF( ANY(Hubbard_U /= 0.0_DP) ) &
CALL infomsg( sub_name ,' Hubbard_U 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
!
! ... non collinear check
!
IF ( noncolin ) THEN
!
IF ( diagonalization == 'cg' ) &
CALL errore( sub_name ,' cg not allowed with noncolin ', 1 )
!
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
!
#ifdef EXX
!
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 )
!
#endif
RETURN
!
END SUBROUTINE
!
!=----------------------------------------------------------------------=!
!
! Check input values for Namelist ELECTRONS
!
!=----------------------------------------------------------------------=!
!
!-----------------------------------------------------------------------
SUBROUTINE electrons_checkin( prog )
!-----------------------------------------------------------------------
!
IMPLICIT NONE
!
CHARACTER(LEN=2) :: prog ! ... specify the calling program
CHARACTER(LEN=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.
!
!
DO i = 1, SIZE( phase_space_allowed )
IF( TRIM( phase_space ) == phase_space_allowed(i) ) allowed = .TRUE.
END DO
IF ( .NOT. allowed ) &
CALL errore( sub_name, ' phase_space '''// &
& TRIM( phase_space )// ''' not allowed ', 1 )
!
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)
!
! ... general "path" variables checkin
!
IF ( ds < 0.0_DP ) &
CALL errore( sub_name,' ds out of range ',1)
IF ( temp_req < 0.0_DP ) &
CALL errore( sub_name,' temp_req out of range ',1)
!
allowed = .FALSE.
DO i = 1, SIZE( opt_scheme_allowed )
IF ( TRIM( opt_scheme ) == &
opt_scheme_allowed(i) ) allowed = .TRUE.
END DO
IF ( .NOT. allowed ) &
CALL errore( sub_name, ' opt_scheme '''// &
& TRIM( opt_scheme )//''' not allowed ', 1 )
!
IF ( calculation == 'neb' .OR. &
calculation == 'smd' .OR. calculation == 'fpmd-neb' ) THEN
!
IF ( phase_space == 'coarse-grained' ) THEN
!
full_phs_path_flag = .FALSE.
cg_phs_path_flag = .TRUE.
!
IF ( calculation /= 'neb' .AND. calculation /= 'smd' ) &
CALL errore( sub_name, &
& ' coarse-grained phase-space is presently' // &
& ' allowed only for neb or smd ', 1 )
!
ELSE
!
full_phs_path_flag = .TRUE.
cg_phs_path_flag = .FALSE.
!
END IF
!
END IF
!
! ... NEB specific checkin
!
IF ( k_max < 0.0_DP ) CALL errore( sub_name, 'k_max out of range', 1 )
IF ( k_min < 0.0_DP ) CALL errore( sub_name, 'k_min out of range', 1 )
IF ( k_max < k_min ) CALL errore( sub_name, 'k_max < k_min', 1 )
!
allowed = .FALSE.
DO i = 1, SIZE( CI_scheme_allowed )
IF ( TRIM( CI_scheme ) == CI_scheme_allowed(i) ) allowed = .TRUE.
END DO
!
IF ( .NOT. allowed ) &
CALL errore( sub_name, ' CI_scheme ''' // &
& TRIM( CI_scheme ) //''' not allowed ', 1 )
!
IF (sic /= 'none' .and. sic_rloc == 0.0_DP) &
CALL errore( sub_name, ' invalid sic_rloc with sic activated ', 1 )
!
RETURN
!
END SUBROUTINE
!
!=----------------------------------------------------------------------=!
!
! Check input values for Namelist CELL
!
!=----------------------------------------------------------------------=!
!
!-----------------------------------------------------------------------
SUBROUTINE cell_checkin( prog )
!-----------------------------------------------------------------------
!
IMPLICIT NONE
!
CHARACTER(LEN=2) :: prog ! ... specify the calling program
CHARACTER(LEN=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 ('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 ( 'neb' )
!
! ... "path" optimizations
!
IF( prog == 'CP' ) THEN
!
electron_dynamics = 'damp'
ion_dynamics = 'none'
cell_dynamics = 'none'
!
END IF
!
CASE ( 'fpmd-neb' )
!
! ... "path" optimizations using fpmd as scf engine
!
electron_dynamics = 'damp'
ion_dynamics = 'none'
cell_dynamics = 'none'
!
CASE ( 'smd' )
!
IF( prog == 'CP' ) THEN
!
electron_dynamics = 'damp'
ion_dynamics = 'damp'
!
END IF
!
CASE ( 'fpmd' )
!
! Compatibility with old FPMD
!
IF ( prog == 'PW' ) &
CALL errore( sub_name, ' calculation ' // &
& TRIM( calculation ) // ' not implemented ', 1 )
!
electron_dynamics = 'sd'
ion_dynamics = 'none'
cell_dynamics = 'none'
!
CASE( 'metadyn' )
!
CASE DEFAULT
!
CALL errore( sub_name,' calculation '// &
& TRIM(calculation)//' not implemented ', 1 )
!
END SELECT
!
IF ( prog == 'PW' ) THEN
!
IF ( calculation == 'nscf' .OR. calculation == 'bands' ) THEN
!
startingpot = 'file'
startingwfc = 'atomic'
!
ELSE IF ( restart_mode == "from_scratch" ) THEN
!
startingwfc = 'atomic'
startingpot = 'atomic'
!
ELSE
!
startingwfc = 'file'
startingpot = 'file'
!
END IF
!
END IF
!
IF ( TRIM( sic ) /= 'none' ) THEN
force_pairing = ( nspin == 2 .AND. ( tot_magnetization==0._dp .OR. &
tot_magnetization==1._dp ) )
END IF
!
IF ( calculation == 'metadyn' .AND. &
prog == 'CP' ) g_amplitude = g_amplitude / e2
!
RETURN
!
END SUBROUTINE
!
!=----------------------------------------------------------------------=!
!
! Namelist parsing main routine
!
!=----------------------------------------------------------------------=!
!
!-----------------------------------------------------------------------
SUBROUTINE read_namelists( prog )
!-----------------------------------------------------------------------
!
! this routine reads data from standard input and puts them into
! module-scope variables (accessible from other routines by including
! this module, or the one that contains them)
! ----------------------------------------------
!
! ... declare modules
!
USE io_global, ONLY : ionode, ionode_id
USE mp, ONLY : mp_bcast
!
IMPLICIT NONE
!
! ... declare variables
!
CHARACTER(LEN=2) :: prog ! ... specify the calling program
! prog = 'PW' pwscf
! prog = 'CP' cpr
!
! ... declare other variables
!
INTEGER :: ios
!
! ... end of declarations
!
! ----------------------------------------------
!
!
IF( prog /= 'PW' .AND. prog /= 'CP' ) &
CALL errore( ' read_namelists ', ' unknown calling program ', 1 )
!
! ... default settings for all namelists
!
CALL control_defaults( prog )
CALL system_defaults( prog )
CALL electrons_defaults( prog )
CALL ions_defaults( prog )
CALL cell_defaults( prog )
CALL ee_defaults( prog )
!
! ... Here start reading standard input file
!
! ... CONTROL namelist
!
ios = 0
IF( ionode ) THEN
READ( 5, control, iostat = ios )
END IF
CALL mp_bcast( ios, ionode_id )
IF( ios /= 0 ) THEN
CALL errore( ' read_namelists ', &
& ' reading namelist control ', ABS(ios) )
END IF
!
CALL control_bcast( )
CALL control_checkin( prog )
!
IF( TRIM( calculation ) == 'fpmd' .OR. TRIM( calculation ) == 'fpmd-neb' ) THEN
CALL errore( ' read_namelists ', &
& ' fpmd calculation no more supported, use cp instead ', 1 )
END IF
!
! ... fixval changes some default values according to the value
! ... of "calculation" read in CONTROL namelist
!
CALL fixval( prog )
!
! ... SYSTEM namelist
!
ios = 0
IF( ionode ) THEN
READ( 5, system, iostat = ios )
END IF
CALL mp_bcast( ios, ionode_id )
IF( ios /= 0 ) THEN
CALL errore( ' read_namelists ', &
& ' reading namelist system ', ABS(ios) )
END IF
!
CALL system_bcast( )
!
CALL system_checkin( prog )
!
CALL allocate_input_ions( ntyp, nat )
!
! ... ELECTRONS namelist
!
ios = 0
IF( ionode ) THEN
READ( 5, electrons, iostat = ios )
END IF
CALL mp_bcast( ios, ionode_id )
IF( ios /= 0 ) THEN
CALL errore( ' read_namelists ', &
& ' reading namelist electrons ', ABS(ios) )
END IF
!
CALL electrons_bcast( )
CALL electrons_checkin( prog )
!
! ... IONS namelist
!
ios = 0
IF ( ionode ) THEN
!
IF ( TRIM( calculation ) == 'relax' .OR. &
TRIM( calculation ) == 'md' .OR. &
TRIM( calculation ) == 'vc-relax' .OR. &
TRIM( calculation ) == 'vc-md' .OR. &
TRIM( calculation ) == 'cp' .OR. &
TRIM( calculation ) == 'vc-cp' .OR. &
TRIM( calculation ) == 'smd' .OR. &
TRIM( calculation ) == 'cp-wf' .OR. &
TRIM( calculation ) == 'neb' .OR. &
TRIM( calculation ) == 'fpmd' .OR. &
TRIM( calculation ) == 'fpmd-neb' .OR. &
TRIM( calculation ) == 'metadyn' ) READ( 5, ions, iostat = ios )
!
END IF
CALL mp_bcast( ios, ionode_id )
IF( ios /= 0 ) THEN
CALL errore( ' read_namelists ', &
& ' reading namelist ions ', ABS(ios) )
END IF
!
CALL ions_bcast( )
CALL ions_checkin( prog )
!
! ... CELL namelist
!
ios = 0
IF( ionode ) THEN
IF( TRIM( calculation ) == 'vc-relax' .OR. &
TRIM( calculation ) == 'vc-cp' .OR. &
TRIM( calculation ) == 'vc-md' .OR. &
TRIM( calculation ) == 'fpmd' .OR. &
TRIM( calculation ) == 'fpmd-neb' .OR. &
TRIM( calculation ) == 'vc-md' ) THEN
READ( 5, cell, iostat = ios )
END IF
END IF
CALL mp_bcast( ios, ionode_id )
IF( ios /= 0 ) THEN
CALL errore( ' read_namelists ', &
& ' reading namelist cell ', ABS(ios) )
END IF
!
CALL cell_bcast()
CALL cell_checkin( prog )
!
ios = 0
IF( ionode ) THEN
if (tabps) then
READ( 5, press_ai, iostat = ios )
end if
END IF
CALL mp_bcast( ios, ionode_id )
IF( ios /= 0 ) THEN
CALL errore( ' read_namelists ', &
& ' reading namelist press_ai ', ABS(ios) )
END IF
!
CALL press_ai_bcast()
!
! ... EE namelist
!
IF ( TRIM( assume_isolated ) == 'dcc' ) THEN
ios = 0
IF( ionode ) READ( 5, ee, iostat = ios )
CALL mp_bcast( ios, ionode_id )
IF( ios /= 0 ) CALL errore( ' read_namelists ', &
& ' reading namelist ee ', ABS(ios) )
END IF
CALL ee_bcast()
!
! ... WANNIER NAMELIST
!
CALL wannier_defaults( prog )
ios = 0
IF( ionode ) THEN
IF( TRIM( calculation ) == 'cp-wf' ) THEN
READ( 5, wannier, iostat = ios )
END IF
END IF
CALL mp_bcast( ios, ionode_id )
IF( ios /= 0 ) THEN
CALL errore( ' read_namelists ', &
& ' reading namelist wannier ', ABS(ios) )
END IF
!
CALL wannier_bcast()
CALL wannier_checkin( prog )
!
! ... WANNIER_NEW NAMELIST
!
CALL wannier_ac_defaults( prog )
ios = 0
IF( ionode ) THEN
IF( use_wannier ) THEN
READ( 5, wannier_ac, iostat = ios )
END IF
END IF
CALL mp_bcast( ios, ionode_id )
IF( ios /= 0 ) THEN
CALL errore( ' read_namelists ', &
& ' reading namelist wannier_new ', ABS(ios) )
END IF
!
CALL wannier_ac_bcast()
CALL wannier_ac_checkin( prog )
!
RETURN
!
END SUBROUTINE read_namelists
!
END MODULE read_namelists_module
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