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quantum-espresso/Modules/read_namelists.f90

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!
! Copyright (C) 2002-2020 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!---------------------------------------------
! TB
! included gate related stuff, search 'TB'
!---------------------------------------------
!
!----------------------------------------------------------------------------
MODULE read_namelists_module
!----------------------------------------------------------------------------
!! This module handles the reading of input namelists.
!! Written by Carlo Cavazzoni, with many additions.
! --------------------------------------------------
!
USE kinds, ONLY : DP
USE input_parameters
!
IMPLICIT NONE
!
SAVE
!
PRIVATE
!
REAL(DP), PARAMETER :: sm_not_set = -10000.0_DP
!
REAL(DP), PARAMETER :: fcp_not_set = 1.0E+99_DP
!
REAL(DP), PARAMETER :: gcscf_not_set = 1.0E+99_DP
!
PUBLIC :: read_namelists, sm_not_set, fcp_not_set, gcscf_not_set
PUBLIC :: check_namelist_read ! made public upon request of A.Jay
! FIXME: should the following ones be public?
PUBLIC :: control_defaults, system_defaults, &
electrons_defaults, wannier_ac_defaults, ions_defaults, &
cell_defaults, press_ai_defaults, wannier_defaults, control_bcast,&
system_bcast, electrons_bcast, ions_bcast, cell_bcast, &
press_ai_bcast, wannier_bcast, wannier_ac_bcast, control_checkin, &
system_checkin, electrons_checkin, ions_checkin, cell_checkin, &
wannier_checkin, wannier_ac_checkin, fixval
!
! ... end of module-scope declarations
!
! ----------------------------------------------
!
CONTAINS
!
!
!-----------------------------------------------------------------------
SUBROUTINE control_defaults( prog )
!-----------------------------------------------------------------------
!! Variables initialization for Namelist CONTROL.
!
IMPLICIT NONE
!
CHARACTER(LEN=2) :: prog
!! specify the calling program
!
CHARACTER(LEN=20) :: temp_string
!
!
IF ( prog == 'PW' ) THEN
title = ' '
calculation = 'scf'
ELSE
title = 'MD Simulation'
calculation = 'cp'
END IF
verbosity = 'default'
IF( prog == 'PW' ) restart_mode = 'from_scratch'
IF( prog == 'CP' ) restart_mode = 'restart'
nstep = 50
IF( prog == 'PW' ) iprint = 100000
IF( prog == 'CP' ) iprint = 10
IF( prog == 'PW' ) isave = 0
IF( prog == 'CP' ) isave = 100
!
tstress = .FALSE.
tprnfor = .FALSE.
tabps = .FALSE.
!
IF( prog == 'PW' ) dt = 20.0_DP
IF( prog == 'CP' ) dt = 1.0_DP
!
ndr = 50
ndw = 50
!
! ... use the path specified as outdir and the filename prefix
! ... to store output data
!
CALL get_environment_variable( 'ESPRESSO_TMPDIR', outdir )
IF ( TRIM( outdir ) == ' ' ) outdir = './'
IF( prog == 'PW' ) prefix = 'pwscf'
IF( prog == 'CP' ) prefix = 'cp'
!
! ... directory containing the pseudopotentials
!
CALL get_environment_variable( 'ESPRESSO_PSEUDO', pseudo_dir )
IF ( TRIM( pseudo_dir ) == ' ') THEN
CALL get_environment_variable( 'HOME', pseudo_dir )
pseudo_dir = TRIM( pseudo_dir ) // '/espresso/pseudo/'
END IF
!
! ... max number of md steps added to the xml file. Needs to be limited for very long
! md simulations
CALL get_environment_variable('MAX_XML_STEPS', temp_string)
IF ( TRIM(temp_string) .NE. ' ') READ(temp_string, *) max_xml_steps
refg = 0.05_DP
max_seconds = 1.E+7_DP
ekin_conv_thr = 1.E-6_DP
etot_conv_thr = 1.E-4_DP
forc_conv_thr = 1.E-3_DP
disk_io = 'default'
dipfield = .FALSE.
gate = .FALSE. !TB
twochem = .FALSE.
lberry = .FALSE.
symmetry_with_labels = .FALSE.
use_spinflip = .FALSE.
gdir = 0
nppstr = 0
wf_collect = .TRUE.
lelfield = .FALSE.
lorbm = .FALSE.
nberrycyc = 1
lecrpa = .FALSE.
lfcp = .FALSE.
tqmmm = .FALSE.
trism = .FALSE.
!
saverho = .TRUE.
memory = 'default'
!
CALL get_environment_variable( 'QEXML', input_xml_schema_file )
!
RETURN
!
END SUBROUTINE
!
!
!-----------------------------------------------------------------------
SUBROUTINE system_defaults( prog )
!-----------------------------------------------------------------------
!! Variables initialization for Namelist SYSTEM.
!
IMPLICIT NONE
!
CHARACTER(LEN=2) :: prog
!! specify the calling program
!
!
ibrav = -1
celldm = (/ 0.0_DP, 0.0_DP, 0.0_DP, 0.0_DP, 0.0_DP, 0.0_DP /)
a = 0.0_DP
b = 0.0_DP
c = 0.0_DP
cosab = 0.0_DP
cosac = 0.0_DP
cosbc = 0.0_DP
nat = 0
ntyp = 0
nbnd = 0
nbnd_cond = 0
tot_charge = 0.0_DP
tot_magnetization = -10000
ecutwfc = 0.0_DP
ecutrho = 0.0_DP
nr1 = 0
nr2 = 0
nr3 = 0
nr1s = 0
nr2s = 0
nr3s = 0
nr1b = 0
nr2b = 0
nr3b = 0
occupations = 'fixed'
smearing = 'gaussian'
degauss = 0.0_DP
nelec_cond=0.0_DP
degauss_cond =0.0_DP
nspin = 1
nosym = .FALSE.
nosym_evc = .FALSE.
force_symmorphic = .FALSE.
use_all_frac = .FALSE.
noinv = .FALSE.
ecfixed = 0.0_DP
qcutz = 0.0_DP
q2sigma = 0.01_DP
input_dft = 'none'
ecutfock = -1.0_DP
starting_charge = 0.0_DP
!
! ... set starting_magnetization to an invalid value:
! ... in PW starting_magnetization MUST be set for at least one atomic type
! ... (unless the magnetization is set in other ways)
! ... in CP starting_magnetization MUST REMAIN UNSET
!
starting_magnetization = sm_not_set
IF ( prog == 'PW' ) THEN
starting_ns_eigenvalue = -1.0_DP
Hubbard_projectors = 'atomic'
END IF
!
! .. DFT + Hubbard
!
! We still keep these variables in the input to raise
! an error message if users try to use them in the SYSTEM namelist.
U_projection_type = '' ! obsolete
Hubbard_parameters = '' ! obsolete
Hubbard_U = 0.0_DP ! moved to the HUBBARD card
Hubbard_U_back = 0.0_DP ! replaced by Hubbard_U2 and moved to the HUBBARD card
Hubbard_V = 0.0_DP ! moved to the HUBBARD card
Hubbard_J0 = 0.0_DP ! moved to the HUBBARD card
Hubbard_J = 0.0_DP ! moved to the HUBBARD card
lda_plus_u = .FALSE. ! automatically set in the HUBBARD card
lda_plus_u_kind = -1 ! automatically set in the HUBBARD card
Hubbard_alpha = 0.0_DP
Hubbard_alpha_back = 0.0_DP
Hubbard_beta = 0.0_DP
Hubbard_occ = -1.0_DP
reserv = .false.
reserv_back = .false.
backall = .false.
hub_pot_fix = .false.
step_pen=.false.
A_pen=0.0_DP
sigma_pen=0.01_DP
alpha_pen=0.0_DP
dmft = .FALSE.
dmft_prefix = prefix
!
! ... EXX
!
ace=.TRUE.
n_proj = 0
localization_thr = 0.0_dp
scdm=.FALSE.
scdmden=1.0d0
scdmgrd=1.0d0
nscdm=1
!
! ... electric fields
!
edir = 1
emaxpos = 0.5_DP
eopreg = 0.1_DP
eamp = 0.0_DP
! TB gate related variables
zgate = 0.5
relaxz = .false.
block = .false.
block_1 = 0.45
block_2 = 0.55
block_height = 0.0
!
! ... postprocessing of DOS & phonons & el-ph
!
la2F = .FALSE.
!
! ... non collinear program variables
!
lspinorb = .FALSE.
lforcet = .FALSE.
starting_spin_angle=.FALSE.
noncolin = .FALSE.
lambda = 1.0_DP
constrained_magnetization= 'none'
fixed_magnetization = 0.0_DP
B_field = 0.0_DP
angle1 = 0.0_DP
angle2 = 0.0_DP
report =-1
!
no_t_rev = .FALSE.
!
assume_isolated = 'none'
!
one_atom_occupations=.FALSE.
!
real_space = .false.
!
! ... DFT-D, Tkatchenko-Scheffler, XDM, MBD
!
vdw_corr = 'none'
london = .false.
london_s6 = 0.75_DP
london_rcut = 200.00_DP
london_c6 = -1.0_DP
london_rvdw = -1.0_DP
ts_vdw = .FALSE.
mbd_vdw = .FALSE.
ts_vdw_isolated = .FALSE.
ts_vdw_econv_thr = 1.E-6_DP
xdm = .FALSE.
xdm_a1 = 0.0_DP
xdm_a2 = 0.0_DP
dftd3_version = 3
dftd3_threebody = .TRUE.
!
! ... ESM
!
esm_bc='pbc'
esm_efield=0.0_DP
esm_w=0.0_DP
esm_a=0.0_DP
esm_zb=-2.0_DP
esm_nfit=4
esm_debug=.FALSE.
esm_debug_gpmax=0
!
! ... GC-SCF
!
lgcscf = .FALSE.
gcscf_ignore_mun = .FALSE.
gcscf_mu = gcscf_not_set
gcscf_conv_thr = 1.0E-2_DP
gcscf_gk = 0.4_DP
gcscf_gh = 1.5_DP
gcscf_beta = 0.05_DP
!
! ... Wyckoff
!
space_group=0
uniqueb = .FALSE.
origin_choice = 1
rhombohedral = .TRUE.
!
!
! ... Extffield
!
nextffield = 0
!
RETURN
!
END SUBROUTINE
!
!
!-----------------------------------------------------------------------
SUBROUTINE electrons_defaults( prog )
!-----------------------------------------------------------------------
!! Variables initialization for Namelist ELECTRONS.
!
IMPLICIT NONE
!
CHARACTER(LEN=2) :: prog
!! specify the calling program
!
!
emass = 400.0_DP
emass_cutoff = 2.5_DP
orthogonalization = 'ortho'
ortho_eps = 1.E-9_DP
ortho_max = 300
electron_maxstep = 100
exx_maxstep = 100
scf_must_converge = .true.
!
! ... ( 'sd' | 'cg' | 'damp' | 'verlet' | 'none' | 'diis' | 'cp-bo' )
!
electron_dynamics = 'none'
electron_damping = 0.1_DP
!
! ... ( 'zero' | 'default' )
!
electron_velocities = 'default'
!
! ... ( 'nose' | 'not_controlled' | 'rescaling')
!
electron_temperature = 'not_controlled'
ekincw = 0.001_DP
fnosee = 1.0_DP
ampre = 0.0_DP
grease = 1.0_DP
conv_thr = 1.E-6_DP
diis_size = 4
diis_nreset = 3
diis_hcut = 1.0_DP
diis_wthr = 0.0_DP
diis_delt = 0.0_DP
diis_maxstep = 100
diis_rot = .FALSE.
diis_fthr = 0.0_DP
diis_temp = 0.0_DP
diis_achmix = 0.0_DP
diis_g0chmix = 0.0_DP
diis_g1chmix = 0.0_DP
diis_nchmix = 3
diis_nrot = 3
diis_rothr = 0.0_DP
diis_ethr = 0.0_DP
diis_chguess = .FALSE.
mixing_mode = 'plain'
mixing_fixed_ns = 0
mixing_beta = -1.0_DP
mixing_ndim = 8
diagonalization = 'david'
diago_thr_init = 0.0_DP
diago_cg_maxiter = 20
diago_ppcg_maxiter = 20
diago_david_ndim = 2
diago_rmm_ndim = 4
diago_rmm_conv = .FALSE.
diago_gs_nblock = 16
diago_full_acc = .FALSE.
!
sic = 'none'
sic_epsilon = 0.0_DP
sic_alpha = 0.0_DP
force_pairing = .false.
pol_type = 'none'
sic_gamma = 0.0_DP
sic_energy = .false.
sci_vb = 0.0_DP
sci_cb = 0.0_DP
!
fermi_energy = 0.0_DP
n_inner = 2
niter_cold_restart=1
lambda_cold=0.03_DP
rotation_dynamics = "line-minimization"
occupation_dynamics = "line-minimization"
rotmass = 0.0_DP
occmass = 0.0_DP
rotation_damping = 0.0_DP
occupation_damping = 0.0_DP
!
tcg = .FALSE.
maxiter = 100
passop = 0.3_DP
niter_cg_restart = 20
etresh = 1.E-6_DP
pre_state = .FALSE.
!
epol = 3
efield = 0.0_DP
epol2 = 3
efield2 = 0.0_DP
efield_cart(1)=0.d0
efield_cart(2)=0.d0
efield_cart(3)=0.d0
efield_phase='none'
!
occupation_constraints = .false.
!
adaptive_thr = .false.
conv_thr_init = 0.1E-2_DP
conv_thr_multi = 0.1_DP
!
! ... CP-BO ...
tcpbo = .false.
emass_emin = 200.0_DP
emass_cutoff_emin = 6.0_DP
electron_damping_emin = 0.35_DP
dt_emin = 4.0_DP
!
RETURN
!
END SUBROUTINE
!
!
!----------------------------------------------------------------------
SUBROUTINE wannier_ac_defaults( prog )
!----------------------------------------------------------------------
!! Variables initialization for Namelist WANNIER_AC.
!
IMPLICIT NONE
!
CHARACTER(LEN=2) :: prog
!! specify the calling program
!
!
plot_wannier = .FALSE.
use_energy_int = .FALSE.
print_wannier_coeff = .FALSE.
nwan = 0
constrain_pot = 0.d0
plot_wan_num = 0
plot_wan_spin = 1
!
RETURN
!
END SUBROUTINE
!
!
!-----------------------------------------------------------------------
SUBROUTINE ions_defaults( prog )
!-----------------------------------------------------------------------
!! Variables initialization for Namelist IONS.
!
IMPLICIT NONE
!
CHARACTER(LEN=2) :: prog
!! specify the calling program
!
! ... ( 'sd' | 'cg' | 'damp' | 'verlet' | 'none' | 'bfgs' | 'beeman' )
!
ion_dynamics = 'none'
ion_radius = 0.5_DP
ion_damping = 0.1_DP
!
! ... ( 'default' | 'from_input' )
!
ion_positions = 'default'
!
! ... ( 'zero' | 'default' | 'from_input' )
!
ion_velocities = 'default'
!
! ... ( 'nose' | 'not_controlled' | 'rescaling' | 'berendsen' |
! 'andersen' | 'initial' )
!
ion_temperature = 'not_controlled'
!
tempw = 300.0_DP
fnosep = -1.0_DP
fnosep(1) = 1.0_DP
nhpcl = 0
nhptyp = 0
ndega = 0
tranp = .FALSE.
amprp = 0.0_DP
greasp = 1.0_DP
tolp = 100.0_DP
ion_nstepe = 1
ion_maxstep = 100
delta_t = 1.0_DP
nraise = 1
!
refold_pos = .FALSE.
remove_rigid_rot = .FALSE.
!
upscale = 100.0_DP
pot_extrapolation = 'atomic'
wfc_extrapolation = 'none'
!
! ... BFGS defaults
!
bfgs_ndim = 1
trust_radius_max = 0.8_DP ! bohr
trust_radius_min = 1.E-4_DP ! bohr
trust_radius_ini = 0.5_DP ! bohr
w_1 = 0.01_DP
w_2 = 0.50_DP
!
! FIRE minimization defaults
!
fire_nmin = 5 ! minimum number of steps P > 0 before dt increas
fire_f_inc = 1.1_DP ! factor for time step increase
fire_f_dec = 0.5_DP ! factor for time step decrease
fire_alpha_init = 0.20_DP ! initial value of mixing factor
fire_falpha = 0.99_DP ! modification of the mixing factor
fire_dtmax = 10.0_DP ! factor for calculating dtmax
RETURN
!
END SUBROUTINE
!
!
!-----------------------------------------------------------------------
SUBROUTINE cell_defaults( prog )
!-----------------------------------------------------------------------
!! Variables initialization for Namelist CELL.
!
IMPLICIT NONE
!
CHARACTER(LEN=2) :: prog
!! specify the calling program
!
!
cell_parameters = 'default'
!
! ... ( 'sd' | 'pr' | 'none' | 'w' | 'damp-pr' | 'damp-w' | 'bfgs' )
!
cell_dynamics = 'none'
!
! ... ( 'zero' | 'default' )
!
cell_velocities = 'default'
press = 0.0_DP
wmass = 0.0_DP
!
! ... ( 'nose' | 'not_controlled' | 'rescaling' )
!
cell_temperature = 'not_controlled'
temph = 0.0_DP
fnoseh = 1.0_DP
greash = 1.0_DP
!
! ... ('all'* | 'volume' | 'x' | 'y' | 'z' | 'xy' | 'xz' | 'yz' | 'xyz' )
!
cell_dofree = 'all'
cell_factor = 0.0_DP
cell_nstepe = 1
cell_damping = 0.1_DP
press_conv_thr = 0.5_DP
treinit_gvecs = .FALSE.
!
RETURN
!
END SUBROUTINE
!
!
!----------------------------------------------------------------------
SUBROUTINE press_ai_defaults( prog )
!---------------------------------------------------------------------
!! Variables initialization for Namelist PRESS_AI.
!
IMPLICIT NONE
!
CHARACTER(LEN=2) :: prog
!! specify the calling program
!
abivol = .false.
abisur = .false.
pvar = .false.
fill_vac = .false.
cntr = .false.
scale_at = .false.
t_gauss = .false.
jellium = .false.
P_ext = 0.0_DP
P_in = 0.0_DP
P_fin = 0.0_DP
Surf_t = 0.0_DP
rho_thr = 0.0_DP
dthr = 0.0_DP
step_rad = 0.0_DP
delta_eps = 0.0_DP
delta_sigma = 0.0_DP
R_j = 0.0_DP
h_j = 0.0_DP
n_cntr = 0
axis = 3
!
RETURN
!
END SUBROUTINE
!
!
!-----------------------------------------------------------------------
SUBROUTINE wannier_defaults( prog )
!-----------------------------------------------------------------------
!! Variables initialization for Namelist WANNIER.
!
IMPLICIT NONE
!
CHARACTER(LEN=2) :: prog
!! specify the calling program
!
!
wf_efield = .FALSE.
wf_switch = .FALSE.
!
sw_len = 1
!
efx0 = 0.0_DP
efy0 = 0.0_DP
efz0 = 0.0_DP
efx1 = 0.0_DP
efy1 = 0.0_DP
efz1 = 0.0_DP
!
wfsd = 1
!
wfdt = 5.0_DP
maxwfdt = 0.30_DP
wf_q = 1500.0_DP
wf_friction = 0.3_DP
!=======================================================================
!exx_wf related
exx_neigh = 60
vnbsp = 0
exx_poisson_eps = 1.E-6_DP
exx_dis_cutoff = 8.0_DP
exx_ps_rcut_self = 6.0_DP
exx_ps_rcut_pair = 5.0_DP
exx_me_rcut_self = 10.0_DP
exx_me_rcut_pair = 7.0_DP
exx_use_cube_domain = .false.
!=======================================================================
!
nit = 10
nsd = 10
nsteps = 20
!
tolw = 1.E-8_DP
!
adapt = .TRUE.
!
calwf = 3
nwf = 0
wffort = 40
!
writev = .FALSE.
!
RETURN
!
END SUBROUTINE
!
!
!-----------------------------------------------------------------------
SUBROUTINE fcp_defaults( prog, ions_are_set )
!-----------------------------------------------------------------------
!! Variables initialization for Namelist FCP.
!
IMPLICIT NONE
!
CHARACTER(LEN=2) :: prog
!! specify the calling program
LOGICAL, INTENT(IN) :: ions_are_set
!
!
fcp_mu = fcp_not_set
!
IF ( .NOT. ions_are_set ) THEN
!
! ... ( 'none' | 'lm' | 'newton' | 'bfgs' | 'damp' | 'verlet' | 'velocity-verlet' )
!
fcp_dynamics = 'none'
!
END IF
!
fcp_conv_thr = 1.0E-2_DP
fcp_ndiis = 4
fcp_rdiis = 1.0_DP
fcp_mass = -1.0_DP ! will initialize at iosys_fcp
fcp_velocity = fcp_not_set
!
IF ( ions_are_set ) THEN
!
! ... ( 'rescaling' | 'rescale-v' | 'rescale-T' | 'reduce-T' |
! 'berendsen' | 'andersen' | 'initial' | 'not_controlled' )
!
fcp_temperature = ion_temperature
fcp_tempw = tempw
fcp_tolp = tolp
fcp_delta_t = delta_t
fcp_nraise = nraise
!
ELSE
!
! ... ( 'not_controlled' | 'rescaling' | 'rescale-v' | 'rescale-T' |
! 'reduce-T' | 'berendsen' | 'andersen' | 'initial' )
!
fcp_temperature = 'not_controlled'
fcp_tempw = 300.0_DP
fcp_tolp = 100.0_DP
fcp_delta_t = 1.0_DP
fcp_nraise = 1
!
END IF
!
freeze_all_atoms = .FALSE.
!
RETURN
!
END SUBROUTINE
!
!=----------------------------------------------------------------------=!
!
! Variables initialization for Namelist RISM
!
!=----------------------------------------------------------------------=!
!
!-----------------------------------------------------------------------
SUBROUTINE rism_defaults( prog )
!-----------------------------------------------------------------------
!
IMPLICIT NONE
!
CHARACTER(LEN=2) :: prog ! ... specify the calling program
!
!
nsolv = 0
!
! ... ( 'hnc' | 'kh' )
!
closure = 'kh'
tempv = 300.0_DP
ecutsolv = 0.0_DP
!
! ... ( 'none' | 'uff' | 'clayff' | 'opls-aa' )
!
solute_lj = 'uff'
solute_epsilon = -1.0_DP
solute_sigma = -1.0_DP
rmax_lj = 5.0_DP
rmax1d = 1000.0_DP
!
! ... ( 'zero' | 'file' | 'fix' )
!
starting1d = 'zero'
!
! ... ( 'zero' | 'file' )
!
starting3d = 'zero'
smear1d = 2.0_DP
smear3d = 2.0_DP
rism1d_maxstep = 50000
rism3d_maxstep = 5000
rism1d_conv_thr = 1.0E-8_DP
rism3d_conv_thr = -1.0_DP ! will initialize at iosys_3drism
mdiis1d_size = 20
mdiis3d_size = 10
mdiis1d_step = -1.0_DP ! will initialize at iosys_1drism
mdiis3d_step = -1.0_DP ! will initialize at iosys_3drism
rism1d_bond_width = 0.0_DP
rism1d_dielectric = -1.0_DP
rism1d_molesize = 2.0_DP
rism1d_nproc = 128
rism1d_nproc_switch = 16
rism3d_conv_level = -1.0_DP ! will initialize at iosys_3drism
rism3d_planar_average = .FALSE.
laue_nfit = 4
laue_expand_right = -1.0_DP
laue_expand_left = -1.0_DP
laue_starting_right = 0.0_DP
laue_starting_left = 0.0_DP
laue_buffer_right = -1.0_DP ! will initialize at iosys_3drism
laue_buffer_right_solu = -1.0_DP ! will initialize at iosys_3drism
laue_buffer_right_solv = -1.0_DP ! will initialize at iosys_3drism
laue_buffer_left = -1.0_DP ! will initialize at iosys_3drism
laue_buffer_left_solu = -1.0_DP ! will initialize at iosys_3drism
laue_buffer_left_solv = -1.0_DP ! will initialize at iosys_3drism
laue_both_hands = .FALSE.
!
! ... ( 'none' | 'average' | 'right' | 'left' )
!
laue_reference = 'none' ! will initialize at iosys_3drism
!
! ... ( 'none' | 'auto' | 'manual' )
!
laue_wall = 'auto'
laue_wall_z = 0.0_DP
laue_wall_rho = 0.01_DP
laue_wall_epsilon = 0.1_DP
laue_wall_sigma = 4.0_DP
laue_wall_lj6 = .FALSE.
!
RETURN
!
END SUBROUTINE
!
!=----------------------------------------------------------------------=!
!
! Broadcast variables values for Namelist CONTROL
!
!
!-----------------------------------------------------------------------
SUBROUTINE control_bcast()
!-----------------------------------------------------------------------
!! Broadcast variables values for Namelist CONTROL.
!
USE io_global, ONLY : ionode_id
USE mp, ONLY : mp_bcast
USE mp_images, ONLY : intra_image_comm
!
IMPLICIT NONE
!
CALL mp_bcast( title, ionode_id, intra_image_comm )
CALL mp_bcast( calculation, ionode_id, intra_image_comm )
CALL mp_bcast( verbosity, ionode_id, intra_image_comm )
CALL mp_bcast( restart_mode, ionode_id, intra_image_comm )
CALL mp_bcast( nstep, ionode_id, intra_image_comm )
CALL mp_bcast( iprint, ionode_id, intra_image_comm )
CALL mp_bcast( isave, ionode_id, intra_image_comm )
CALL mp_bcast( tstress, ionode_id, intra_image_comm )
CALL mp_bcast( tprnfor, ionode_id, intra_image_comm )
CALL mp_bcast( tabps, ionode_id, intra_image_comm )
CALL mp_bcast( dt, ionode_id, intra_image_comm )
CALL mp_bcast( ndr, ionode_id, intra_image_comm )
CALL mp_bcast( ndw, ionode_id, intra_image_comm )
CALL mp_bcast( outdir, ionode_id, intra_image_comm )
CALL mp_bcast( wfcdir, ionode_id, intra_image_comm )
CALL mp_bcast( prefix, ionode_id, intra_image_comm )
CALL mp_bcast( max_seconds, ionode_id, intra_image_comm )
CALL mp_bcast( ekin_conv_thr, ionode_id, intra_image_comm )
CALL mp_bcast( etot_conv_thr, ionode_id, intra_image_comm )
CALL mp_bcast( forc_conv_thr, ionode_id, intra_image_comm )
CALL mp_bcast( pseudo_dir, ionode_id, intra_image_comm )
CALL mp_bcast( refg, ionode_id, intra_image_comm )
CALL mp_bcast( disk_io, ionode_id, intra_image_comm )
CALL mp_bcast( tefield, ionode_id, intra_image_comm )
CALL mp_bcast( tefield2, ionode_id, intra_image_comm )
CALL mp_bcast( dipfield, ionode_id, intra_image_comm )
CALL mp_bcast( lberry, ionode_id, intra_image_comm )
CALL mp_bcast( gdir, ionode_id, intra_image_comm )
CALL mp_bcast( nppstr, ionode_id, intra_image_comm )
CALL mp_bcast( point_label_type, ionode_id, intra_image_comm )
CALL mp_bcast( wf_collect, ionode_id, intra_image_comm )
CALL mp_bcast( lelfield, ionode_id, intra_image_comm )
CALL mp_bcast( lorbm, ionode_id, intra_image_comm )
CALL mp_bcast( nberrycyc, ionode_id, intra_image_comm )
CALL mp_bcast( saverho, ionode_id, intra_image_comm )
CALL mp_bcast( lecrpa, ionode_id, intra_image_comm )
CALL mp_bcast( lfcp, ionode_id, intra_image_comm )
CALL mp_bcast( tqmmm, ionode_id, intra_image_comm )
CALL mp_bcast( trism, ionode_id, intra_image_comm )
CALL mp_bcast( vdw_table_name,ionode_id, intra_image_comm )
CALL mp_bcast( memory, ionode_id, intra_image_comm )
CALL mp_bcast( input_xml_schema_file, ionode_id, intra_image_comm )
CALL mp_bcast( gate, ionode_id, intra_image_comm ) !TB
CALL mp_bcast( twochem, ionode_id, intra_image_comm )
CALL mp_bcast( mbd_vdw, ionode_id, intra_image_comm ) !GSz
CALL mp_bcast( symmetry_with_labels, ionode_id, intra_image_comm)
CALL mp_bcast( use_spinflip, ionode_id, intra_image_comm)
!
RETURN
!
END SUBROUTINE
!
!
!-----------------------------------------------------------------------
SUBROUTINE system_bcast()
!-----------------------------------------------------------------------
!! Broadcast variables values for Namelist SYSTEM.
!
USE io_global, ONLY : ionode_id
USE mp, ONLY : mp_bcast
USE mp_images, ONLY : intra_image_comm
!
IMPLICIT NONE
!
CALL mp_bcast( ibrav, ionode_id, intra_image_comm )
CALL mp_bcast( celldm, ionode_id, intra_image_comm )
CALL mp_bcast( a, ionode_id, intra_image_comm )
CALL mp_bcast( b, ionode_id, intra_image_comm )
CALL mp_bcast( c, ionode_id, intra_image_comm )
CALL mp_bcast( cosab, ionode_id, intra_image_comm )
CALL mp_bcast( cosac, ionode_id, intra_image_comm )
CALL mp_bcast( cosbc, ionode_id, intra_image_comm )
CALL mp_bcast( nat, ionode_id, intra_image_comm )
CALL mp_bcast( ntyp, ionode_id, intra_image_comm )
CALL mp_bcast( nbnd, ionode_id, intra_image_comm )
CALL mp_bcast( tot_charge, ionode_id, intra_image_comm )
CALL mp_bcast( tot_magnetization, ionode_id, intra_image_comm )
CALL mp_bcast( ecutwfc, ionode_id, intra_image_comm )
CALL mp_bcast( ecutrho, ionode_id, intra_image_comm )
CALL mp_bcast( nr1, ionode_id, intra_image_comm )
CALL mp_bcast( nr2, ionode_id, intra_image_comm )
CALL mp_bcast( nr3, ionode_id, intra_image_comm )
CALL mp_bcast( nr1s, ionode_id, intra_image_comm )
CALL mp_bcast( nr2s, ionode_id, intra_image_comm )
CALL mp_bcast( nr3s, ionode_id, intra_image_comm )
CALL mp_bcast( nr1b, ionode_id, intra_image_comm )
CALL mp_bcast( nr2b, ionode_id, intra_image_comm )
CALL mp_bcast( nr3b, ionode_id, intra_image_comm )
CALL mp_bcast( occupations, ionode_id, intra_image_comm )
CALL mp_bcast( smearing, ionode_id, intra_image_comm )
CALL mp_bcast( degauss, ionode_id, intra_image_comm )
CALL mp_bcast( degauss_cond, ionode_id, intra_image_comm )
CALL mp_bcast( nelec_cond, ionode_id, intra_image_comm )
CALL mp_bcast( nbnd_cond, ionode_id, intra_image_comm )
CALL mp_bcast( nspin, ionode_id, intra_image_comm )
CALL mp_bcast( nosym, ionode_id, intra_image_comm )
CALL mp_bcast( nosym_evc, ionode_id, intra_image_comm )
CALL mp_bcast( noinv, ionode_id, intra_image_comm )
CALL mp_bcast( force_symmorphic, ionode_id, intra_image_comm )
CALL mp_bcast( use_all_frac, ionode_id, intra_image_comm )
CALL mp_bcast( ecfixed, ionode_id, intra_image_comm )
CALL mp_bcast( qcutz, ionode_id, intra_image_comm )
CALL mp_bcast( q2sigma, ionode_id, intra_image_comm )
CALL mp_bcast( input_dft, ionode_id, intra_image_comm )
! ... EXX
CALL mp_bcast( ace, ionode_id, intra_image_comm )
CALL mp_bcast( localization_thr, ionode_id, intra_image_comm )
CALL mp_bcast( scdm, ionode_id, intra_image_comm )
CALL mp_bcast( scdmden, ionode_id, intra_image_comm )
CALL mp_bcast( scdmgrd, ionode_id, intra_image_comm )
CALL mp_bcast( nscdm, ionode_id, intra_image_comm )
CALL mp_bcast( n_proj, ionode_id, intra_image_comm )
CALL mp_bcast( nqx1, ionode_id, intra_image_comm )
CALL mp_bcast( nqx2, ionode_id, intra_image_comm )
CALL mp_bcast( nqx3, ionode_id, intra_image_comm )
CALL mp_bcast( exx_fraction, ionode_id, intra_image_comm )
CALL mp_bcast( screening_parameter, ionode_id, intra_image_comm )
CALL mp_bcast( gau_parameter, ionode_id, intra_image_comm )
CALL mp_bcast( exxdiv_treatment, ionode_id, intra_image_comm )
CALL mp_bcast( x_gamma_extrapolation, ionode_id, intra_image_comm )
CALL mp_bcast( yukawa, ionode_id, intra_image_comm )
CALL mp_bcast( ecutvcut, ionode_id, intra_image_comm )
CALL mp_bcast( ecutfock, ionode_id, intra_image_comm )
!
CALL mp_bcast( starting_charge, ionode_id, intra_image_comm )
CALL mp_bcast( starting_magnetization, ionode_id, intra_image_comm )
CALL mp_bcast( starting_ns_eigenvalue, ionode_id, intra_image_comm )
CALL mp_bcast( Hubbard_projectors, ionode_id, intra_image_comm )
CALL mp_bcast( lda_plus_u, ionode_id, intra_image_comm )
CALL mp_bcast( lda_plus_u_kind, ionode_id, intra_image_comm )
CALL mp_bcast( U_projection_type, ionode_id,intra_image_comm )
CALL mp_bcast( Hubbard_parameters, ionode_id,intra_image_comm )
CALL mp_bcast( Hubbard_U, ionode_id, intra_image_comm )
CALL mp_bcast( Hubbard_U_back, ionode_id, intra_image_comm )
CALL mp_bcast( Hubbard_J0, ionode_id, intra_image_comm )
CALL mp_bcast( Hubbard_J, ionode_id, intra_image_comm )
CALL mp_bcast( Hubbard_V, ionode_id, intra_image_comm )
CALL mp_bcast( Hubbard_alpha, ionode_id, intra_image_comm )
CALL mp_bcast( Hubbard_alpha_back, ionode_id, intra_image_comm )
CALL mp_bcast( Hubbard_beta, ionode_id, intra_image_comm )
CALL mp_bcast( Hubbard_occ, ionode_id, intra_image_comm )
CALL mp_bcast( hub_pot_fix, ionode_id,intra_image_comm )
CALL mp_bcast( reserv, ionode_id,intra_image_comm )
CALL mp_bcast( reserv_back, ionode_id,intra_image_comm )
CALL mp_bcast( backall, ionode_id,intra_image_comm )
CALL mp_bcast( step_pen, ionode_id, intra_image_comm )
CALL mp_bcast( A_pen, ionode_id, intra_image_comm )
CALL mp_bcast( sigma_pen, ionode_id, intra_image_comm )
CALL mp_bcast( alpha_pen, ionode_id, intra_image_comm )
CALL mp_bcast( dmft, ionode_id, intra_image_comm )
CALL mp_bcast( dmft_prefix, ionode_id, intra_image_comm )
CALL mp_bcast( edir, ionode_id, intra_image_comm )
CALL mp_bcast( emaxpos, ionode_id, intra_image_comm )
CALL mp_bcast( eopreg, ionode_id, intra_image_comm )
CALL mp_bcast( eamp, ionode_id, intra_image_comm )
CALL mp_bcast( la2F, ionode_id, intra_image_comm )
!
! ... non collinear broadcast
!
CALL mp_bcast( lspinorb, ionode_id, intra_image_comm )
CALL mp_bcast( lforcet, ionode_id, intra_image_comm )
CALL mp_bcast( starting_spin_angle, ionode_id, intra_image_comm )
CALL mp_bcast( noncolin, ionode_id, intra_image_comm )
CALL mp_bcast( angle1, ionode_id, intra_image_comm )
CALL mp_bcast( angle2, ionode_id, intra_image_comm )
CALL mp_bcast( report, ionode_id, intra_image_comm )
CALL mp_bcast( constrained_magnetization, ionode_id, intra_image_comm )
CALL mp_bcast( B_field, ionode_id, intra_image_comm )
CALL mp_bcast( fixed_magnetization, ionode_id, intra_image_comm )
CALL mp_bcast( lambda, ionode_id, intra_image_comm )
!
CALL mp_bcast( assume_isolated, ionode_id, intra_image_comm )
CALL mp_bcast( one_atom_occupations, ionode_id, intra_image_comm )
!
CALL mp_bcast( vdw_corr, ionode_id, intra_image_comm )
CALL mp_bcast( ts_vdw, ionode_id, intra_image_comm )
CALL mp_bcast( mbd_vdw, ionode_id, intra_image_comm )
CALL mp_bcast( ts_vdw_isolated, ionode_id, intra_image_comm )
CALL mp_bcast( ts_vdw_econv_thr, ionode_id, intra_image_comm )
CALL mp_bcast( london, ionode_id, intra_image_comm )
CALL mp_bcast( london_s6, ionode_id, intra_image_comm )
CALL mp_bcast( london_rcut, ionode_id, intra_image_comm )
CALL mp_bcast( london_c6, ionode_id, intra_image_comm )
CALL mp_bcast( london_rvdw, ionode_id, intra_image_comm )
CALL mp_bcast( xdm, ionode_id, intra_image_comm )
CALL mp_bcast( xdm_a1, ionode_id, intra_image_comm )
CALL mp_bcast( xdm_a2, ionode_id, intra_image_comm )
CALL mp_bcast( dftd3_version, ionode_id, intra_image_comm )
CALL mp_bcast( dftd3_threebody, ionode_id, intra_image_comm )
!
CALL mp_bcast( no_t_rev, ionode_id, intra_image_comm )
!
! ... ESM method broadcast
!
CALL mp_bcast( esm_bc, ionode_id, intra_image_comm )
CALL mp_bcast( esm_efield, ionode_id, intra_image_comm )
CALL mp_bcast( esm_w, ionode_id, intra_image_comm )
CALL mp_bcast( esm_a, ionode_id, intra_image_comm )
CALL mp_bcast( esm_zb, ionode_id, intra_image_comm )
CALL mp_bcast( esm_nfit, ionode_id, intra_image_comm )
CALL mp_bcast( esm_debug, ionode_id, intra_image_comm )
CALL mp_bcast( esm_debug_gpmax, ionode_id, intra_image_comm )
!
! ... GC-SCF method broadcast
!
CALL mp_bcast( lgcscf, ionode_id, intra_image_comm )
CALL mp_bcast( gcscf_ignore_mun, ionode_id, intra_image_comm )
CALL mp_bcast( gcscf_mu, ionode_id, intra_image_comm )
CALL mp_bcast( gcscf_conv_thr, ionode_id, intra_image_comm )
CALL mp_bcast( gcscf_gk, ionode_id, intra_image_comm )
CALL mp_bcast( gcscf_gh, ionode_id, intra_image_comm )
CALL mp_bcast( gcscf_beta, ionode_id, intra_image_comm )
!
! ... space group information
!
CALL mp_bcast( space_group, ionode_id, intra_image_comm )
CALL mp_bcast( uniqueb, ionode_id, intra_image_comm )
CALL mp_bcast( origin_choice, ionode_id, intra_image_comm )
CALL mp_bcast( rhombohedral, ionode_id, intra_image_comm )
!
! TB - gate broadcast
!
CALL mp_bcast( zgate, ionode_id, intra_image_comm )
CALL mp_bcast( relaxz, ionode_id, intra_image_comm )
CALL mp_bcast( block, ionode_id, intra_image_comm )
CALL mp_bcast( block_1, ionode_id, intra_image_comm )
CALL mp_bcast( block_2, ionode_id, intra_image_comm )
CALL mp_bcast( block_height, ionode_id, intra_image_comm )
!
! ... Extffield information
!
CALL mp_bcast( nextffield, ionode_id, intra_image_comm )
RETURN
!
END SUBROUTINE
!
!
!-----------------------------------------------------------------------
SUBROUTINE electrons_bcast()
!-----------------------------------------------------------------------
!! Broadcast variables values for Namelist ELECTRONS
!
USE io_global, ONLY : ionode_id
USE mp, ONLY : mp_bcast
USE mp_images, ONLY : intra_image_comm
!
IMPLICIT NONE
!
CALL mp_bcast( emass, ionode_id, intra_image_comm )
CALL mp_bcast( emass_cutoff, ionode_id, intra_image_comm )
CALL mp_bcast( orthogonalization, ionode_id, intra_image_comm )
CALL mp_bcast( electron_maxstep, ionode_id, intra_image_comm )
CALL mp_bcast( exx_maxstep, ionode_id, intra_image_comm )
CALL mp_bcast( scf_must_converge, ionode_id, intra_image_comm )
CALL mp_bcast( ortho_eps, ionode_id, intra_image_comm )
CALL mp_bcast( ortho_max, ionode_id, intra_image_comm )
CALL mp_bcast( electron_dynamics, ionode_id, intra_image_comm )
CALL mp_bcast( electron_damping, ionode_id, intra_image_comm )
CALL mp_bcast( electron_velocities, ionode_id, intra_image_comm )
CALL mp_bcast( electron_temperature, ionode_id, intra_image_comm )
CALL mp_bcast( conv_thr, ionode_id, intra_image_comm )
CALL mp_bcast( ekincw, ionode_id, intra_image_comm )
CALL mp_bcast( fnosee, ionode_id, intra_image_comm )
CALL mp_bcast( startingwfc, ionode_id, intra_image_comm )
CALL mp_bcast( ampre, ionode_id, intra_image_comm )
CALL mp_bcast( grease, ionode_id, intra_image_comm )
CALL mp_bcast( startingpot, ionode_id, intra_image_comm )
CALL mp_bcast( diis_size, ionode_id, intra_image_comm )
CALL mp_bcast( diis_nreset, ionode_id, intra_image_comm )
CALL mp_bcast( diis_hcut, ionode_id, intra_image_comm )
CALL mp_bcast( diis_wthr, ionode_id, intra_image_comm )
CALL mp_bcast( diis_delt, ionode_id, intra_image_comm )
CALL mp_bcast( diis_maxstep, ionode_id, intra_image_comm )
CALL mp_bcast( diis_rot, ionode_id, intra_image_comm )
CALL mp_bcast( diis_fthr, ionode_id, intra_image_comm )
CALL mp_bcast( diis_temp, ionode_id, intra_image_comm )
CALL mp_bcast( diis_achmix, ionode_id, intra_image_comm )
CALL mp_bcast( diis_g0chmix, ionode_id, intra_image_comm )
CALL mp_bcast( diis_g1chmix, ionode_id, intra_image_comm )
CALL mp_bcast( diis_nchmix, ionode_id, intra_image_comm )
CALL mp_bcast( diis_nrot, ionode_id, intra_image_comm )
CALL mp_bcast( diis_rothr, ionode_id, intra_image_comm )
CALL mp_bcast( diis_ethr, ionode_id, intra_image_comm )
CALL mp_bcast( diis_chguess, ionode_id, intra_image_comm )
CALL mp_bcast( mixing_fixed_ns, ionode_id, intra_image_comm )
CALL mp_bcast( mixing_mode, ionode_id, intra_image_comm )
CALL mp_bcast( mixing_beta, ionode_id, intra_image_comm )
CALL mp_bcast( mixing_ndim, ionode_id, intra_image_comm )
CALL mp_bcast( tqr, ionode_id, intra_image_comm )
CALL mp_bcast( tq_smoothing, ionode_id, intra_image_comm )
CALL mp_bcast( tbeta_smoothing, ionode_id, intra_image_comm )
CALL mp_bcast( diagonalization, ionode_id, intra_image_comm )
CALL mp_bcast( diago_thr_init, ionode_id, intra_image_comm )
CALL mp_bcast( diago_cg_maxiter, ionode_id, intra_image_comm )
CALL mp_bcast( diago_ppcg_maxiter, ionode_id, intra_image_comm )
CALL mp_bcast( diago_david_ndim, ionode_id, intra_image_comm )
CALL mp_bcast( diago_rmm_ndim, ionode_id, intra_image_comm )
CALL mp_bcast( diago_rmm_conv, ionode_id, intra_image_comm )
CALL mp_bcast( diago_gs_nblock, ionode_id, intra_image_comm )
CALL mp_bcast( diago_full_acc, ionode_id, intra_image_comm )
CALL mp_bcast( sic, ionode_id, intra_image_comm )
CALL mp_bcast( sic_epsilon , ionode_id, intra_image_comm )
CALL mp_bcast( sic_alpha , ionode_id, intra_image_comm )
CALL mp_bcast( force_pairing , ionode_id, intra_image_comm )
CALL mp_bcast( pol_type, ionode_id, intra_image_comm )
CALL mp_bcast( sic_gamma, ionode_id, intra_image_comm )
CALL mp_bcast( sic_energy, ionode_id, intra_image_comm )
CALL mp_bcast( sci_vb, ionode_id, intra_image_comm )
CALL mp_bcast( sci_cb, ionode_id, intra_image_comm )
!
! ... ensemble-DFT
!
CALL mp_bcast( fermi_energy, ionode_id, intra_image_comm )
CALL mp_bcast( n_inner, ionode_id, intra_image_comm )
CALL mp_bcast( niter_cold_restart, ionode_id, intra_image_comm )
CALL mp_bcast( lambda_cold, ionode_id, intra_image_comm )
CALL mp_bcast( rotation_dynamics, ionode_id, intra_image_comm )
CALL mp_bcast( occupation_dynamics,ionode_id, intra_image_comm )
CALL mp_bcast( rotmass, ionode_id, intra_image_comm )
CALL mp_bcast( occmass, ionode_id, intra_image_comm )
CALL mp_bcast( rotation_damping, ionode_id, intra_image_comm )
CALL mp_bcast( occupation_damping, ionode_id, intra_image_comm )
!
! ... conjugate gradient
!
CALL mp_bcast( tcg, ionode_id, intra_image_comm )
CALL mp_bcast( maxiter, ionode_id, intra_image_comm )
CALL mp_bcast( etresh, ionode_id, intra_image_comm )
CALL mp_bcast( passop, ionode_id, intra_image_comm )
CALL mp_bcast( niter_cg_restart, ionode_id, intra_image_comm )
CALL mp_bcast( pre_state, ionode_id, intra_image_comm )
!
! ... electric field
!
CALL mp_bcast( epol, ionode_id, intra_image_comm )
CALL mp_bcast( efield, ionode_id, intra_image_comm )
!
CALL mp_bcast( epol2, ionode_id, intra_image_comm )
CALL mp_bcast( efield2, ionode_id, intra_image_comm )
CALL mp_bcast( efield_cart, ionode_id, intra_image_comm )
CALL mp_bcast( efield_phase, ionode_id, intra_image_comm )
!
! ... occupation constraints ...
!
CALL mp_bcast( occupation_constraints, ionode_id, intra_image_comm )
!
! ... real space ...
CALL mp_bcast( real_space, ionode_id, intra_image_comm )
CALL mp_bcast( adaptive_thr, ionode_id, intra_image_comm )
CALL mp_bcast( conv_thr_init, ionode_id, intra_image_comm )
CALL mp_bcast( conv_thr_multi, ionode_id, intra_image_comm )
!
! ... CP-BO ...
CALL mp_bcast( tcpbo, ionode_id, intra_image_comm )
CALL mp_bcast( emass_emin, ionode_id, intra_image_comm )
CALL mp_bcast( emass_cutoff_emin, ionode_id, intra_image_comm )
CALL mp_bcast( electron_damping_emin, ionode_id, intra_image_comm )
CALL mp_bcast( dt_emin, ionode_id, intra_image_comm )
!
RETURN
!
END SUBROUTINE
!
!
!-----------------------------------------------------------------------
SUBROUTINE ions_bcast()
!-----------------------------------------------------------------------
!! Broadcast variables values for Namelist IONS.
!
USE io_global, ONLY: ionode_id
USE mp, ONLY: mp_bcast
USE mp_images, ONLY : intra_image_comm
!
IMPLICIT NONE
!
CALL mp_bcast( ion_dynamics, ionode_id, intra_image_comm )
CALL mp_bcast( ion_radius, ionode_id, intra_image_comm )
CALL mp_bcast( ion_damping, ionode_id, intra_image_comm )
CALL mp_bcast( ion_positions, ionode_id, intra_image_comm )
CALL mp_bcast( ion_velocities, ionode_id, intra_image_comm )
CALL mp_bcast( ion_temperature, ionode_id, intra_image_comm )
CALL mp_bcast( tempw, ionode_id, intra_image_comm )
CALL mp_bcast( fnosep, ionode_id, intra_image_comm )
CALL mp_bcast( nhgrp, ionode_id, intra_image_comm )
CALL mp_bcast( fnhscl, ionode_id, intra_image_comm )
CALL mp_bcast( nhpcl, ionode_id, intra_image_comm )
CALL mp_bcast( nhptyp, ionode_id, intra_image_comm )
CALL mp_bcast( ndega, ionode_id, intra_image_comm )
CALL mp_bcast( tranp, ionode_id, intra_image_comm )
CALL mp_bcast( amprp, ionode_id, intra_image_comm )
CALL mp_bcast( greasp, ionode_id, intra_image_comm )
CALL mp_bcast( tolp, ionode_id, intra_image_comm )
CALL mp_bcast( ion_nstepe, ionode_id, intra_image_comm )
CALL mp_bcast( ion_maxstep, ionode_id, intra_image_comm )
CALL mp_bcast( delta_t, ionode_id, intra_image_comm )
CALL mp_bcast( nraise, ionode_id, intra_image_comm )
CALL mp_bcast( refold_pos, ionode_id, intra_image_comm )
CALL mp_bcast( remove_rigid_rot, ionode_id, intra_image_comm )
CALL mp_bcast( upscale, ionode_id, intra_image_comm )
CALL mp_bcast( pot_extrapolation, ionode_id, intra_image_comm )
CALL mp_bcast( wfc_extrapolation, ionode_id, intra_image_comm )
!
! ... BFGS
!
CALL mp_bcast( bfgs_ndim, ionode_id, intra_image_comm )
CALL mp_bcast( trust_radius_max, ionode_id, intra_image_comm )
CALL mp_bcast( trust_radius_min, ionode_id, intra_image_comm )
CALL mp_bcast( trust_radius_ini, ionode_id, intra_image_comm )
CALL mp_bcast( w_1, ionode_id, intra_image_comm )
CALL mp_bcast( w_2, ionode_id, intra_image_comm )
!
RETURN
!
END SUBROUTINE
!
!
!-----------------------------------------------------------------------
SUBROUTINE cell_bcast()
!-----------------------------------------------------------------------
!! Broadcast variables values for Namelist CELL.
!
USE io_global, ONLY: ionode_id
USE mp, ONLY: mp_bcast
USE mp_images, ONLY : intra_image_comm
!
IMPLICIT NONE
!
CALL mp_bcast( cell_parameters, ionode_id, intra_image_comm )
CALL mp_bcast( cell_dynamics, ionode_id, intra_image_comm )
CALL mp_bcast( cell_velocities, ionode_id, intra_image_comm )
CALL mp_bcast( cell_dofree, ionode_id, intra_image_comm )
CALL mp_bcast( press, ionode_id, intra_image_comm )
CALL mp_bcast( wmass, ionode_id, intra_image_comm )
CALL mp_bcast( cell_temperature, ionode_id, intra_image_comm )
CALL mp_bcast( temph, ionode_id, intra_image_comm )
CALL mp_bcast( fnoseh, ionode_id, intra_image_comm )
CALL mp_bcast( greash, ionode_id, intra_image_comm )
CALL mp_bcast( cell_factor, ionode_id, intra_image_comm )
CALL mp_bcast( cell_nstepe, ionode_id, intra_image_comm )
CALL mp_bcast( cell_damping, ionode_id, intra_image_comm )
CALL mp_bcast( press_conv_thr, ionode_id, intra_image_comm )
CALL mp_bcast( treinit_gvecs, ionode_id, intra_image_comm )
!
RETURN
!
END SUBROUTINE
!
!
!----------------------------------------------------------------------
SUBROUTINE press_ai_bcast()
!----------------------------------------------------------------------
!! Broadcast variables values for Namelist PRESS_AI
!
USE io_global, ONLY: ionode_id
USE mp, ONLY: mp_bcast
USE mp_images, ONLY : intra_image_comm
!
IMPLICIT NONE
!
!
CALL mp_bcast( abivol, ionode_id, intra_image_comm )
CALL mp_bcast( abisur, ionode_id, intra_image_comm )
CALL mp_bcast( t_gauss, ionode_id, intra_image_comm )
CALL mp_bcast( cntr, ionode_id, intra_image_comm )
CALL mp_bcast( P_ext, ionode_id, intra_image_comm )
CALL mp_bcast( Surf_t, ionode_id, intra_image_comm )
CALL mp_bcast( pvar, ionode_id, intra_image_comm )
CALL mp_bcast( P_in, ionode_id, intra_image_comm )
CALL mp_bcast( P_fin, ionode_id, intra_image_comm )
CALL mp_bcast( delta_eps, ionode_id, intra_image_comm )
CALL mp_bcast( delta_sigma, ionode_id, intra_image_comm )
CALL mp_bcast( fill_vac, ionode_id, intra_image_comm )
CALL mp_bcast( scale_at, ionode_id, intra_image_comm )
CALL mp_bcast( n_cntr, ionode_id, intra_image_comm )
CALL mp_bcast( axis, ionode_id, intra_image_comm )
CALL mp_bcast( rho_thr, ionode_id, intra_image_comm )
CALL mp_bcast( dthr, ionode_id, intra_image_comm )
CALL mp_bcast( step_rad, ionode_id, intra_image_comm )
CALL mp_bcast( jellium, ionode_id, intra_image_comm )
CALL mp_bcast( R_j, ionode_id, intra_image_comm )
CALL mp_bcast( h_j, ionode_id, intra_image_comm )
!
RETURN
!
END SUBROUTINE
!
!
!-----------------------------------------------------------------------
SUBROUTINE wannier_bcast()
!-----------------------------------------------------------------------
!! Broadcast variables values for Namelist WANNIER.
!
USE io_global, ONLY: ionode_id
USE mp, ONLY: mp_bcast
USE mp_images, ONLY : intra_image_comm
!
IMPLICIT NONE
!
CALL mp_bcast( wf_efield, ionode_id, intra_image_comm )
CALL mp_bcast( wf_switch, ionode_id, intra_image_comm )
CALL mp_bcast( sw_len, ionode_id, intra_image_comm )
CALL mp_bcast( efx0, ionode_id, intra_image_comm )
CALL mp_bcast( efy0, ionode_id, intra_image_comm )
CALL mp_bcast( efz0, ionode_id, intra_image_comm )
CALL mp_bcast( efx1, ionode_id, intra_image_comm )
CALL mp_bcast( efy1, ionode_id, intra_image_comm )
CALL mp_bcast( efz1, ionode_id, intra_image_comm )
CALL mp_bcast( wfsd, ionode_id, intra_image_comm )
CALL mp_bcast( wfdt, ionode_id, intra_image_comm )
CALL mp_bcast( maxwfdt, ionode_id, intra_image_comm )
CALL mp_bcast( wf_q, ionode_id, intra_image_comm )
CALL mp_bcast( wf_friction, ionode_id, intra_image_comm )
CALL mp_bcast( nit, ionode_id, intra_image_comm )
CALL mp_bcast( nsd, ionode_id, intra_image_comm )
CALL mp_bcast( nsteps, ionode_id, intra_image_comm )
CALL mp_bcast( tolw, ionode_id, intra_image_comm )
CALL mp_bcast( adapt, ionode_id, intra_image_comm )
CALL mp_bcast( calwf, ionode_id, intra_image_comm )
CALL mp_bcast( nwf, ionode_id, intra_image_comm )
CALL mp_bcast( wffort, ionode_id, intra_image_comm )
CALL mp_bcast( writev, ionode_id, intra_image_comm )
!=================================================================
!exx_wf related
CALL mp_bcast( exx_neigh, ionode_id, intra_image_comm )
CALL mp_bcast( exx_poisson_eps, ionode_id, intra_image_comm )
CALL mp_bcast( exx_dis_cutoff, ionode_id, intra_image_comm )
CALL mp_bcast( exx_ps_rcut_self, ionode_id, intra_image_comm )
CALL mp_bcast( exx_ps_rcut_pair, ionode_id, intra_image_comm )
CALL mp_bcast( exx_me_rcut_self, ionode_id, intra_image_comm )
CALL mp_bcast( exx_me_rcut_pair, ionode_id, intra_image_comm )
CALL mp_bcast( exx_use_cube_domain, ionode_id, intra_image_comm )
CALL mp_bcast( vnbsp, ionode_id, intra_image_comm )
!
RETURN
!
END SUBROUTINE
!
!
!----------------------------------------------------------------------
SUBROUTINE wannier_ac_bcast()
!----------------------------------------------------------------------
!! Broadcast variables values for Namelist WANNIER_NEW.
!
USE io_global, ONLY: ionode_id
USE mp, ONLY: mp_bcast
USE mp_images, ONLY : intra_image_comm
!
IMPLICIT NONE
!
!
CALL mp_bcast( plot_wannier,ionode_id, intra_image_comm )
CALL mp_bcast( use_energy_int,ionode_id, intra_image_comm )
CALL mp_bcast( print_wannier_coeff,ionode_id, intra_image_comm )
CALL mp_bcast( nwan, ionode_id, intra_image_comm )
CALL mp_bcast( plot_wan_num,ionode_id, intra_image_comm )
CALL mp_bcast( plot_wan_spin,ionode_id, intra_image_comm )
! CALL mp_bcast( wan_data,ionode_id, intra_image_comm )
CALL mp_bcast( constrain_pot, ionode_id, intra_image_comm )
RETURN
!
END SUBROUTINE
!
!
!-----------------------------------------------------------------------
SUBROUTINE fcp_bcast()
!-----------------------------------------------------------------------
!! Broadcast variables values for Namelist FCP
!
USE io_global, ONLY: ionode_id
USE mp, ONLY: mp_bcast
USE mp_images, ONLY : intra_image_comm
!
IMPLICIT NONE
!
CALL mp_bcast( fcp_mu, ionode_id, intra_image_comm )
CALL mp_bcast( fcp_dynamics, ionode_id, intra_image_comm )
CALL mp_bcast( fcp_conv_thr, ionode_id, intra_image_comm )
CALL mp_bcast( fcp_ndiis, ionode_id, intra_image_comm )
CALL mp_bcast( fcp_rdiis, ionode_id, intra_image_comm )
CALL mp_bcast( fcp_mass, ionode_id, intra_image_comm )
CALL mp_bcast( fcp_velocity, ionode_id, intra_image_comm )
CALL mp_bcast( fcp_temperature, ionode_id, intra_image_comm )
CALL mp_bcast( fcp_tempw, ionode_id, intra_image_comm )
CALL mp_bcast( fcp_tolp, ionode_id, intra_image_comm )
CALL mp_bcast( fcp_delta_t, ionode_id, intra_image_comm )
CALL mp_bcast( fcp_nraise, ionode_id, intra_image_comm )
CALL mp_bcast( freeze_all_atoms, ionode_id, intra_image_comm )
!
RETURN
!
END SUBROUTINE
!
!=----------------------------------------------------------------------=!
!
! Broadcast variables values for Namelist RISM
!
!=----------------------------------------------------------------------=!
!
!-----------------------------------------------------------------------
SUBROUTINE rism_bcast()
!-----------------------------------------------------------------------
!
USE io_global, ONLY: ionode_id
USE mp, ONLY: mp_bcast
USE mp_images, ONLY : intra_image_comm
!
IMPLICIT NONE
!
CALL mp_bcast( nsolv, ionode_id, intra_image_comm )
CALL mp_bcast( closure, ionode_id, intra_image_comm )
CALL mp_bcast( tempv, ionode_id, intra_image_comm )
CALL mp_bcast( ecutsolv, ionode_id, intra_image_comm )
CALL mp_bcast( solute_lj, ionode_id, intra_image_comm )
CALL mp_bcast( solute_epsilon, ionode_id, intra_image_comm )
CALL mp_bcast( solute_sigma, ionode_id, intra_image_comm )
CALL mp_bcast( rmax_lj, ionode_id, intra_image_comm )
CALL mp_bcast( rmax1d, ionode_id, intra_image_comm )
CALL mp_bcast( starting1d, ionode_id, intra_image_comm )
CALL mp_bcast( starting3d, ionode_id, intra_image_comm )
CALL mp_bcast( smear1d, ionode_id, intra_image_comm )
CALL mp_bcast( smear3d, ionode_id, intra_image_comm )
CALL mp_bcast( rism1d_maxstep, ionode_id, intra_image_comm )
CALL mp_bcast( rism3d_maxstep, ionode_id, intra_image_comm )
CALL mp_bcast( rism1d_conv_thr, ionode_id, intra_image_comm )
CALL mp_bcast( rism3d_conv_thr, ionode_id, intra_image_comm )
CALL mp_bcast( mdiis1d_size, ionode_id, intra_image_comm )
CALL mp_bcast( mdiis3d_size, ionode_id, intra_image_comm )
CALL mp_bcast( mdiis1d_step, ionode_id, intra_image_comm )
CALL mp_bcast( mdiis3d_step, ionode_id, intra_image_comm )
CALL mp_bcast( rism1d_bond_width, ionode_id, intra_image_comm )
CALL mp_bcast( rism1d_dielectric, ionode_id, intra_image_comm )
CALL mp_bcast( rism1d_molesize, ionode_id, intra_image_comm )
CALL mp_bcast( rism1d_nproc, ionode_id, intra_image_comm )
CALL mp_bcast( rism1d_nproc_switch, ionode_id, intra_image_comm )
CALL mp_bcast( rism3d_conv_level, ionode_id, intra_image_comm )
CALL mp_bcast( rism3d_planar_average, ionode_id, intra_image_comm )
CALL mp_bcast( laue_nfit, ionode_id, intra_image_comm )
CALL mp_bcast( laue_expand_right, ionode_id, intra_image_comm )
CALL mp_bcast( laue_expand_left, ionode_id, intra_image_comm )
CALL mp_bcast( laue_starting_right, ionode_id, intra_image_comm )
CALL mp_bcast( laue_starting_left, ionode_id, intra_image_comm )
CALL mp_bcast( laue_buffer_right, ionode_id, intra_image_comm )
CALL mp_bcast( laue_buffer_right_solu, ionode_id, intra_image_comm )
CALL mp_bcast( laue_buffer_right_solv, ionode_id, intra_image_comm )
CALL mp_bcast( laue_buffer_left, ionode_id, intra_image_comm )
CALL mp_bcast( laue_buffer_left_solu, ionode_id, intra_image_comm )
CALL mp_bcast( laue_buffer_left_solv, ionode_id, intra_image_comm )
CALL mp_bcast( laue_both_hands, ionode_id, intra_image_comm )
CALL mp_bcast( laue_reference, ionode_id, intra_image_comm )
CALL mp_bcast( laue_wall, ionode_id, intra_image_comm )
CALL mp_bcast( laue_wall_z, ionode_id, intra_image_comm )
CALL mp_bcast( laue_wall_rho, ionode_id, intra_image_comm )
CALL mp_bcast( laue_wall_epsilon, ionode_id, intra_image_comm )
CALL mp_bcast( laue_wall_sigma, ionode_id, intra_image_comm )
CALL mp_bcast( laue_wall_lj6, ionode_id, intra_image_comm )
!
RETURN
!
END SUBROUTINE
!
SUBROUTINE control_checkin( prog )
!-----------------------------------------------------------------------
!! Check input values for Namelist CONTROL.
!
IMPLICIT NONE
!
CHARACTER(LEN=2) :: prog ! ... specify the calling program
CHARACTER(LEN=20) :: sub_name = ' control_checkin '
INTEGER :: i
LOGICAL :: allowed = .FALSE.
!
!
DO i = 1, SIZE( calculation_allowed )
IF( TRIM(calculation) == calculation_allowed(i) ) allowed = .TRUE.
END DO
IF( .NOT. allowed ) &
CALL errore( sub_name, ' calculation "'// &
& TRIM(calculation)//'" not allowed ',1)
IF( ndr < 50 ) &
CALL errore( sub_name,' ndr out of range ', 1 )
IF( ndw > 0 .AND. ndw < 50 ) &
CALL errore( sub_name,' ndw out of range ', 1 )
IF( nstep < 0 ) &
CALL errore( sub_name,' nstep out of range ', 1 )
IF( iprint < 1 ) &
CALL errore( sub_name,' iprint out of range ', 1 )
IF( prog == 'PW' ) THEN
IF( isave > 0 ) &
CALL infomsg( sub_name,' isave not used in PW ' )
ELSE
IF( isave < 1 ) &
CALL errore( sub_name,' isave out of range ', 1 )
END IF
IF( dt < 0.0_DP ) &
CALL errore( sub_name,' dt out of range ', 1 )
IF( max_seconds < 0.0_DP ) &
CALL errore( sub_name,' max_seconds out of range ', 1 )
IF( ekin_conv_thr < 0.0_DP ) THEN
IF( prog == 'PW' ) THEN
CALL infomsg( sub_name,' ekin_conv_thr not used in PW ')
ELSE
CALL errore( sub_name,' ekin_conv_thr out of range ', 1 )
END IF
END IF
IF( etot_conv_thr < 0.0_DP ) &
CALL errore( sub_name,' etot_conv_thr out of range ', 1 )
IF( forc_conv_thr < 0.0_DP ) &
CALL errore( sub_name,' forc_conv_thr out of range ', 1 )
IF( prog == 'CP' ) THEN
IF( dipfield ) &
CALL infomsg( sub_name,' dipfield not yet implemented ')
IF( lberry ) &
CALL infomsg( sub_name,' lberry not implemented yet ')
IF( gdir /= 0 ) &
CALL infomsg( sub_name,' gdir not used ')
IF( nppstr /= 0 ) &
CALL infomsg( sub_name,' nppstr not used ')
END IF
!
IF( prog == 'PW' .AND. TRIM( restart_mode ) == 'reset_counters' ) THEN
CALL infomsg ( sub_name, ' restart_mode == reset_counters' // &
& ' not implemented in PW ' )
END IF
!
IF( refg < 0 ) &
CALL errore( sub_name, ' wrong table interval refg ', 1 )
!
IF( ( prog == 'CP' ) .AND. ( TRIM(memory) == 'small' ) .AND. wf_collect ) &
CALL errore( sub_name, ' wf_collect = .true. is not allowed with memory = small ', 1 )
allowed = .FALSE.
DO i = 1, SIZE( memory_allowed )
IF( TRIM(memory) == memory_allowed(i) ) allowed = .TRUE.
END DO
IF( .NOT. allowed ) &
CALL errore(sub_name, ' memory "' // TRIM(memory)//'" not allowed',1)
! TB
IF ( gate .and. tefield .and. (.not. dipfield) ) &
CALL errore(sub_name, ' gate cannot be used with tefield if dipole correction is not active', 1)
IF ( gate .and. dipfield .and. (.not. tefield) ) &
CALL errore(sub_name, ' dipole correction is not active if tefield = .false.', 1)
!
IF( ( prog == 'CP' ) .AND. ( trism ) ) &
CALL errore( sub_name, ' trism = .true. is not allowed with CP ', 1 )
RETURN
!
END SUBROUTINE
!
!
!-----------------------------------------------------------------------
SUBROUTINE system_checkin( prog )
!-----------------------------------------------------------------------
!! Check input values for Namelist SYSTEM.
!
USE constants, ONLY : eps24
USE io_global, ONLY : stdout
!
IMPLICIT NONE
!
CHARACTER(LEN=2) :: prog ! ... specify the calling program
CHARACTER(LEN=20) :: sub_name = ' system_checkin '
INTEGER :: i
LOGICAL :: allowed
!
!
IF( ( ibrav /= 0 ) .AND. (celldm(1) == 0.0_DP) .AND. ( a == 0.0_DP ) ) &
CALL errore( ' iosys ', &
& ' invalid lattice parameters ( celldm or a )', 1 )
!
IF( nat < 0 ) &
CALL errore( sub_name ,' nat less than zero ', MAX( nat, 1) )
!
IF( ntyp < 0 ) &
CALL errore( sub_name ,' ntyp less than zero ', MAX( ntyp, 1) )
IF( ntyp < 0 .OR. ntyp > nsx ) &
CALL errore( sub_name , &
& ' ntyp too large, increase NSX ', MAX( ntyp, 1) )
!
IF( nspin < 1 .OR. nspin > 4 .OR. nspin == 3 ) &
CALL errore( sub_name ,' nspin out of range ', MAX(nspin, 1 ) )
!
IF( ecutwfc < 0.0_DP ) &
CALL errore( sub_name ,' ecutwfc out of range ',1)
IF( ecutrho < 0.0_DP ) &
CALL errore( sub_name ,' ecutrho out of range ',1)
!
IF( prog == 'CP' ) THEN
IF( degauss /= 0.0_DP ) &
CALL infomsg( sub_name ,' degauss is not used in CP ')
END IF
!
IF( ecfixed < 0.0_DP ) &
CALL errore( sub_name ,' ecfixed out of range ',1)
IF( qcutz < 0.0_DP ) &
CALL errore( sub_name ,' qcutz out of range ',1)
IF( q2sigma < 0.0_DP ) &
CALL errore( sub_name ,' q2sigma out of range ',1)
IF( prog == 'CP' ) THEN
IF( ANY(starting_magnetization /= SM_NOT_SET ) ) &
CALL infomsg( sub_name ,&
& ' starting_magnetization is not used in CP ')
IF( la2F ) &
CALL infomsg( sub_name ,' la2F is not used in CP ')
IF( ANY(Hubbard_alpha /= 0.0_DP) ) &
CALL infomsg( sub_name ,' Hubbard_alpha is not used in CP ')
IF( nosym ) &
CALL infomsg( sub_name ,' nosym not implemented in CP ')
IF( nosym_evc ) &
CALL infomsg( sub_name ,' nosym_evc not implemented in CP ')
IF( noinv ) &
CALL infomsg( sub_name ,' noinv not implemented in CP ')
END IF
!
! ... control on SIC variables
!
IF ( sic /= 'none' ) THEN
!
IF (sic_epsilon > 1.0_DP ) &
CALL errore( sub_name, &
& ' invalid sic_epsilon, greater than 1.',1 )
IF (sic_epsilon < 0.0_DP ) &
CALL errore( sub_name, &
& ' invalid sic_epsilon, less than 0 ',1 )
IF (sic_alpha > 1.0_DP ) &
CALL errore( sub_name, &
& ' invalid sic_alpha, greater than 1.',1 )
IF (sic_alpha < 0.0_DP ) &
CALL errore( sub_name, &
& ' invalid sic_alpha, less than 0 ',1 )
!
IF ( .NOT. force_pairing ) &
CALL errore( sub_name, &
& ' invalid force_pairing with sic activated', 1 )
IF ( nspin /= 2 ) &
CALL errore( sub_name, &
& ' invalid nspin with sic activated', 1 )
IF ( tot_magnetization /= 1._DP ) &
CALL errore( sub_name, &
& ' invalid tot_magnetization_ with sic activated', 1 )
!
ENDIF
!
! ... control on EXX variables
!
DO i = 1, SIZE( exxdiv_treatment_allowed )
IF( TRIM(exxdiv_treatment) == exxdiv_treatment_allowed(i) ) allowed = .TRUE.
END DO
IF( .NOT. allowed ) CALL errore(sub_name, &
' invalid exxdiv_treatment: '//TRIM(exxdiv_treatment), 1 )
!
IF ( TRIM(exxdiv_treatment) == "yukawa" .AND. yukawa <= 0.0 ) &
CALL errore(sub_name, ' invalid value for yukawa', 1 )
!
IF ( TRIM(exxdiv_treatment) == "vcut_ws" .AND. ecutvcut <= 0.0 ) &
CALL errore(sub_name, ' invalid value for ecutvcut', 1 )
!
IF ( x_gamma_extrapolation .AND. ( TRIM(exxdiv_treatment) == "vcut_ws" .OR. &
TRIM(exxdiv_treatment) == "vcut_spherical" ) ) &
CALL errore(sub_name, ' x_gamma_extrapolation cannot be used with vcut', 1 )
!
! TB - gate check
!
IF ( gate .and. tot_charge == 0 ) &
CALL errore(sub_name, ' charged plane (gate) to compensate tot_charge of 0', 1)
!
! ... control on GC-SCF variables
!
IF( lgcscf ) THEN
!
IF( gcscf_mu == gcscf_not_set ) &
CALL errore( sub_name,' gcscf_mu is not set ', 1 )
!
IF( gcscf_conv_thr < 0.0_DP ) &
CALL errore( sub_name,' gcscf_conv_thr out of range ',1)
!
IF( gcscf_gk <= 0.0_DP ) &
CALL errore( sub_name,' gcscf_gk out of range ',1)
!
IF( gcscf_gh <= 0.0_DP ) &
CALL errore( sub_name,' gcscf_gh out of range ',1)
!
IF( gcscf_beta < 0.0_DP .OR. 1.0_DP < gcscf_beta ) &
CALL errore( sub_name,' gcscf_beta out of range ',1)
!
END IF
!
! ... control on DFT+Hubbard variables
!
! Obsolete input parameters from the SYSTEM namelist
allowed = .TRUE.
IF (lda_plus_u) THEN
WRITE( stdout, '(/5x,"WARNING!!! The input parameter lda_plus_u is obsolete.")' )
allowed = .FALSE.
ENDIF
IF (lda_plus_u_kind>-1) THEN
WRITE( stdout, '(/5x,"WARNING!!! The input parameter lda_plus_u_kind is obsolete.")' )
allowed = .FALSE.
ENDIF
IF (U_projection_type/='') THEN
WRITE( stdout, '(/5x,"WARNING!!! The input parameter U_projection_type is obsolete.")' )
allowed = .FALSE.
ENDIF
IF (Hubbard_parameters/='') THEN
WRITE( stdout, '(/5x,"WARNING!!! The input parameter Hubbard_parameters is obsolete.")' )
allowed = .FALSE.
ENDIF
IF (ANY(Hubbard_U(:)>eps24)) THEN
WRITE( stdout, '(/5x,"WARNING!!! The input parameter Hubbard_U is obsolete.")' )
allowed = .FALSE.
ENDIF
IF (ANY(Hubbard_U_back(:)>eps24)) THEN
WRITE( stdout, '(/5x,"WARNING!!! The input parameter Hubbard_U_back is obsolete.")' )
allowed = .FALSE.
ENDIF
IF (ANY(Hubbard_J0(:)>eps24)) THEN
WRITE( stdout, '(/5x,"WARNING!!! The input parameter Hubbard_J0 is obsolete.")' )
allowed = .FALSE.
ENDIF
IF (ANY(Hubbard_J(:,:)>eps24)) THEN
WRITE( stdout, '(/5x,"WARNING!!! The input parameter Hubbard_J is obsolete.")' )
allowed = .FALSE.
ENDIF
IF (ANY(Hubbard_V(:,:,:)>eps24)) THEN
WRITE( stdout, '(/5x,"WARNING!!! The input parameter Hubbard_V is obsolete.")' )
allowed = .FALSE.
ENDIF
IF (ANY(backall(:))) THEN
WRITE( stdout, '(/5x,"WARNING!!! The input parameter backall is obsolete.")' )
allowed = .FALSE.
ENDIF
IF (.NOT.allowed) THEN
WRITE( stdout, '(/5x,"WARNING!!! The input syntax for DFT+Hubbard codes has &
&changed since v7.1")' )
WRITE( stdout, '(/5x,"WARNING!!! Check the new documentation (Doc/Hubbard_input)!")' )
CALL errore( sub_name, 'DFT+Hubbard input syntax has changed since v7.1', 1 )
ENDIF
!
RETURN
!
END SUBROUTINE
!
!
!-----------------------------------------------------------------------
SUBROUTINE electrons_checkin( prog )
!-----------------------------------------------------------------------
!! Check input values for Namelist ELECTRONS.
!
IMPLICIT NONE
!
CHARACTER(LEN=2) :: prog
!! specify the calling program
!
CHARACTER(LEN=20) :: sub_name = ' electrons_checkin '
INTEGER :: i
LOGICAL :: allowed = .FALSE.
!
!
DO i = 1, SIZE(electron_dynamics_allowed)
IF( TRIM(electron_dynamics) == &
electron_dynamics_allowed(i) ) allowed = .TRUE.
END DO
IF( .NOT. allowed ) &
CALL errore( sub_name, ' electron_dynamics "'//&
& TRIM(electron_dynamics)//'" not allowed ',1)
IF( emass <= 0.0_DP ) &
CALL errore( sub_name, ' emass less or equal 0 ',1)
IF( emass_cutoff <= 0.0_DP ) &
CALL errore( sub_name, ' emass_cutoff less or equal 0 ',1)
IF( ortho_eps <= 0.0_DP ) &
CALL errore( sub_name, ' ortho_eps less or equal 0 ',1)
IF( ortho_max < 1 ) &
CALL errore( sub_name, ' ortho_max less than 1 ',1)
IF( fnosee <= 0.0_DP ) &
CALL errore( sub_name, ' fnosee less or equal 0 ',1)
IF( ekincw <= 0.0_DP ) &
CALL errore( sub_name, ' ekincw less or equal 0 ',1)
IF( occupation_constraints ) &
CALL errore( sub_name, ' occupation_constraints not yet implemented ',1)
!
RETURN
END SUBROUTINE
!
!
!-----------------------------------------------------------------------
SUBROUTINE ions_checkin( prog )
!-----------------------------------------------------------------------
!! Check input values for Namelist IONS
!
IMPLICIT NONE
!
CHARACTER(LEN=2) :: prog
!! specify the calling program
!
CHARACTER(LEN=20) :: sub_name = ' ions_checkin '
INTEGER :: i
LOGICAL :: allowed = .FALSE.
!
!
allowed = .FALSE.
DO i = 1, SIZE(ion_dynamics_allowed)
IF( TRIM(ion_dynamics) == ion_dynamics_allowed(i) ) allowed = .TRUE.
END DO
IF( .NOT. allowed ) &
CALL errore( sub_name, ' ion_dynamics "'// &
& TRIM(ion_dynamics)//'" not allowed ',1)
IF( tempw <= 0.0_DP ) &
CALL errore( sub_name,' tempw out of range ',1)
IF( fnosep( 1 ) <= 0.0_DP ) &
CALL errore( sub_name,' fnosep out of range ',1)
IF( nhpcl > nhclm ) &
CALL infomsg ( sub_name,' nhpcl should be less than nhclm')
IF( nhpcl < 0 ) &
CALL infomsg ( sub_name,' nhpcl out of range ')
IF( ion_nstepe <= 0 ) &
CALL errore( sub_name,' ion_nstepe out of range ',1)
IF( ion_maxstep < 0 ) &
CALL errore( sub_name,' ion_maxstep out of range ',1)
!
RETURN
!
END SUBROUTINE
!
!
!-----------------------------------------------------------------------
SUBROUTINE cell_checkin( prog )
!-----------------------------------------------------------------------
!! Check input values for Namelist CELL
!
IMPLICIT NONE
!
CHARACTER(LEN=2) :: prog
!! specify the calling program
!
CHARACTER(LEN=20) :: sub_name = ' cell_checkin '
INTEGER :: i
LOGICAL :: allowed = .FALSE.
!
!
DO i = 1, SIZE(cell_dynamics_allowed)
IF( TRIM(cell_dynamics) == &
cell_dynamics_allowed(i) ) allowed = .TRUE.
END DO
IF( .NOT. allowed ) &
CALL errore( sub_name, ' cell_dynamics "'// &
TRIM(cell_dynamics)//'" not allowed ',1)
IF( wmass < 0.0_DP ) &
CALL errore( sub_name,' wmass out of range ',1)
IF( prog == 'CP' ) THEN
IF( cell_factor /= 0.0_DP ) &
CALL infomsg( sub_name,' cell_factor not used in CP ')
END IF
IF( cell_nstepe <= 0 ) &
CALL errore( sub_name,' cell_nstepe out of range ',1)
!
RETURN
!
END SUBROUTINE
!
!
!-----------------------------------------------------------------------
SUBROUTINE wannier_checkin( prog )
!-----------------------------------------------------------------------
!! Check input values for Namelist WANNIER.
!
IMPLICIT NONE
!
CHARACTER(LEN=2) :: prog
!! specify the calling program
!
CHARACTER(LEN=20) :: sub_name = 'wannier_checkin'
!
IF ( calwf < 1 .OR. calwf > 5 ) &
CALL errore( sub_name, ' calwf out of range ', 1 )
!
IF ( wfsd < 1 .OR. wfsd > 3 ) &
CALL errore( sub_name, ' wfsd out of range ', 1 ) !
!
RETURN
!
END SUBROUTINE
!
!
!----------------------------------------------------------------------
SUBROUTINE wannier_ac_checkin( prog )
!--------------------------------------------------------------------
!! Check input values for Namelist WANNIER_NEW.
!
IMPLICIT NONE
!
CHARACTER(LEN=2) :: prog
!! specify the calling program
!
CHARACTER(LEN=20) :: sub_name = 'wannier_new_checkin'
!
!
IF ( nwan > nwanx ) &
CALL errore( sub_name, ' nwan out of range ', 1 )
IF ( plot_wan_num < 0 .OR. plot_wan_num > nwan ) &
CALL errore( sub_name, ' plot_wan_num out of range ', 1 )
IF ( plot_wan_spin < 0 .OR. plot_wan_spin > 2 ) &
CALL errore( sub_name, ' plot_wan_spin out of range ', 1 )
!
RETURN
!
END SUBROUTINE
!
!
!-----------------------------------------------------------------------
SUBROUTINE fcp_checkin( prog )
!-----------------------------------------------------------------------
!! Check input values for Namelist FCP.
!
IMPLICIT NONE
!
CHARACTER(LEN=2) :: prog
!! specify the calling program
!
CHARACTER(LEN=20) :: sub_name = ' fcp_checkin '
INTEGER :: i
LOGICAL :: allowed = .FALSE.
!
!
IF( fcp_mu == fcp_not_set ) &
CALL errore( sub_name,' fcp_mu is not set ', 1 )
!
allowed = .FALSE.
DO i = 1, SIZE(fcp_dynamics_allowed)
IF( TRIM(fcp_dynamics) == fcp_dynamics_allowed(i) ) allowed = .TRUE.
END DO
IF( .NOT. allowed ) &
CALL errore(sub_name, ' fcp_dynamics '''//TRIM(fcp_dynamics)//''' not allowed ', 1)
!
IF( fcp_conv_thr < 0.0_DP ) &
CALL errore( sub_name,' fcp_conv_thr out of range ', 1 )
!
IF( fcp_ndiis <= 0 ) &
CALL errore( sub_name,' fcp_ndiis out of range ', 1 )
!
IF( fcp_rdiis <= 0.0_DP ) &
CALL errore( sub_name,' fcp_rdiis out of range ', 1 )
!
!IF( fcp_mass <= 0.0_DP ) &
! CALL errore( sub_name,' fcp_mass out of range ', 1 )
!
IF( fcp_tempw <= 0.0_DP ) &
CALL errore( sub_name,' fcp_tempw out of range ', 1 )
!
RETURN
!
END SUBROUTINE
!
!=----------------------------------------------------------------------=!
!
! Check input values for Namelist RISM
!
!=----------------------------------------------------------------------=!
!
!-----------------------------------------------------------------------
SUBROUTINE rism_checkin( prog )
!-----------------------------------------------------------------------
!
IMPLICIT NONE
!
CHARACTER(LEN=2) :: prog ! ... specify the calling program
CHARACTER(LEN=20) :: sub_name = ' rism_checkin '
INTEGER :: i, j
LOGICAL :: allowed = .FALSE.
!
!
IF( nsolv < 1 ) &
CALL errore( sub_name,' nsolv out of range ', 1 )
!
allowed = .FALSE.
DO i = 1, SIZE(closure_allowed)
IF( TRIM(closure) == closure_allowed(i) ) allowed = .TRUE.
END DO
IF( .NOT. allowed ) &
CALL errore( sub_name, ' closure '''//TRIM(closure)//''' not allowed ', 1 )
!
IF( tempv <= 0.0_DP ) &
CALL errore( sub_name,' tempv out of range ', 1 )
!
IF( ecutsolv < 0.0_DP ) &
CALL errore( sub_name,' ecutsolv out of range ', 1 )
!
DO j = 1, SIZE(solute_lj)
allowed = .FALSE.
DO i = 1, SIZE(solute_lj_allowed)
IF( TRIM(solute_lj(j)) == solute_lj_allowed(i) ) allowed = .TRUE.
END DO
IF( .NOT. allowed ) &
CALL errore( sub_name, ' solute_lj '''//TRIM(solute_lj(j))//''' not allowed ', j )
END DO
!
!IF( ANY(solute_epsilon <= 0.0_DP) ) &
! CALL errore( sub_name,' solute_epsilon out of range ', 1 )
!
!IF( ANY(solute_sigma <= 0.0_DP) ) &
! CALL errore( sub_name,' solute_sigma out of range ', 1 )
!
IF( rmax_lj <= 0.0_DP ) &
CALL errore( sub_name,' rmax_lj out of range ', 1 )
!
IF( rmax1d <= 0.0_DP ) &
CALL errore( sub_name,' rmax1d out of range ', 1 )
!
allowed = .FALSE.
DO i = 1, SIZE(starting1d_allowed)
IF( TRIM(starting1d) == starting1d_allowed(i) ) allowed = .TRUE.
END DO
IF( .NOT. allowed ) &
CALL errore( sub_name, ' starting1d '''//TRIM(starting1d)//''' not allowed ', 1 )
!
allowed = .FALSE.
DO i = 1, SIZE(starting3d_allowed)
IF( TRIM(starting3d) == starting3d_allowed(i) ) allowed = .TRUE.
END DO
IF( .NOT. allowed ) &
CALL errore( sub_name, ' starting3d '''//TRIM(starting3d)//''' not allowed ', 1 )
!
IF( smear1d <= 0.0_DP ) &
CALL errore( sub_name,' smear1d out of range ', 1 )
!
IF( smear3d <= 0.0_DP ) &
CALL errore( sub_name,' smear3d out of range ', 1 )
!
IF( rism1d_maxstep < 0 ) &
CALL errore( sub_name,' rism1d_maxstep out of range ', 1 )
!
IF( rism3d_maxstep < 0 ) &
CALL errore( sub_name,' rism3d_maxstep out of range ', 1 )
!
IF( rism1d_conv_thr < 0.0_DP ) &
CALL errore( sub_name,' rism1d_conv_thr out of range ', 1 )
!
!IF( rism3d_conv_thr < 0.0_DP ) &
! CALL errore( sub_name,' rism3d_conv_thr out of range ', 1 )
!
IF( mdiis1d_size <= 0 ) &
CALL errore( sub_name,' mdiis1d_size out of range ', 1 )
!
IF( mdiis3d_size <= 0 ) &
CALL errore( sub_name,' mdiis3d_size out of range ', 1 )
!
!IF( mdiis1d_step < 0.0_DP .OR. 1.0_DP < mdiis1d_step ) &
IF( 1.0_DP < mdiis1d_step ) &
CALL errore( sub_name,' mdiis1d_step out of range ', 1 )
!
!IF( mdiis3d_step < 0.0_DP .OR. 1.0_DP < mdiis3d_step ) &
IF( 1.0_DP < mdiis3d_step ) &
CALL errore( sub_name,' mdiis3d_step out of range ', 1 )
!
IF( rism1d_bond_width < 0.0_DP ) &
CALL errore( sub_name,' rism1d_bond_width out of range ', 1 )
!
IF( rism1d_dielectric > 0.0_DP .AND. rism1d_molesize <= 0.0_DP ) &
CALL errore( sub_name,' rism1d_molesize out of range ', 1 )
!
IF( rism1d_nproc <= 0 ) &
CALL errore( sub_name,' rism1d_nproc out of range ', 1 )
!
! ... for Laue-RISM
IF( TRIM(assume_isolated) == 'esm' ) THEN
!
IF( laue_nfit < 0 ) &
CALL errore( sub_name,' laue_nfit out of range ', 1 )
!
IF( laue_expand_right <= 0.0_DP .AND. laue_expand_left <= 0.0_DP ) &
CALL errore( sub_name,' laue_expand_right and/or laue_expand_left must be positive ', 1 )
!
allowed = .FALSE.
DO i = 1, SIZE(laue_reference_allowed)
IF( TRIM(laue_reference) == laue_reference_allowed(i) ) allowed = .TRUE.
END DO
IF( .NOT. allowed ) &
CALL errore( sub_name, ' laue_reference '''//TRIM(laue_reference)//''' not allowed ', 1 )
!
allowed = .FALSE.
DO i = 1, SIZE(laue_wall_allowed)
IF( TRIM(laue_wall) == laue_wall_allowed(i) ) allowed = .TRUE.
END DO
IF( .NOT. allowed ) &
CALL errore( sub_name, ' laue_wall '''//TRIM(laue_wall)//''' not allowed ', 1 )
!
IF ( TRIM(laue_wall) == 'manual' ) THEN
!
IF( laue_expand_right > 0.0_DP .AND. laue_expand_left > 0.0_DP ) THEN
CALL errore( sub_name,' cannot use laue_wall with Solvent/Slab/Solvent ', 1 )
!
ELSE IF( laue_expand_right > 0.0_DP ) THEN
IF( laue_wall_z < laue_starting_right ) &
CALL errore( sub_name,' laue_wall_z < laue_starting_right ', 1 )
!
ELSE IF( laue_expand_left > 0.0_DP ) THEN
IF( laue_wall_z > laue_starting_left ) &
CALL errore( sub_name,' laue_wall_z > laue_starting_left ', 1 )
!
END IF
!
END IF
!
IF ( TRIM(laue_wall) /= 'none' ) THEN
!
IF( TRIM(laue_wall) == 'auto' .AND. &
laue_expand_right > 0.0_DP .AND. laue_expand_left > 0.0_DP ) THEN
! NOP
!
ELSE
!
IF( laue_wall_rho <= 0.0_DP ) &
CALL errore( sub_name,' laue_wall_rho out of range ', 1 )
!
IF( laue_wall_epsilon <= 0.0_DP ) &
CALL errore( sub_name,' laue_wall_epsilon out of range ', 1 )
!
IF( laue_wall_sigma <= 0.0_DP ) &
CALL errore( sub_name,' laue_wall_sigma out of range ', 1 )
!
END IF
!
END IF
!
END IF
!
RETURN
!
END SUBROUTINE
!
!=----------------------------------------------------------------------=!
!
! Set values according to the "calculation" variable
!
!
!-----------------------------------------------------------------------
SUBROUTINE fixval( prog )
!-----------------------------------------------------------------------
!! Set values according to the "calculation" variable.
!
USE constants, ONLY : e2
!
IMPLICIT NONE
!
CHARACTER(LEN=2) :: prog
!! specify the calling program
!
CHARACTER(LEN=20) :: sub_name = ' fixval '
!
!
SELECT CASE( TRIM( calculation ) )
CASE ('scf', 'ensemble')
IF( prog == 'CP' ) THEN
electron_dynamics = 'damp'
ion_dynamics = 'none'
cell_dynamics = 'none'
END IF
CASE ('nscf', 'bands')
IF( prog == 'CP' ) occupations = 'bogus'
IF( prog == 'CP' ) electron_dynamics = 'damp'
CASE ( 'cp-wf' )
IF( prog == 'CP' ) THEN
electron_dynamics = 'damp'
ion_dynamics = 'damp'
END IF
IF ( prog == 'PW' ) &
CALL errore( sub_name, ' calculation ' // &
& TRIM( calculation ) // ' not implemented ', 1 )
CASE ( 'vc-cp-wf' )
IF( prog == 'CP' ) THEN
electron_dynamics = 'verlet'
ion_dynamics = 'verlet'
cell_dynamics = 'pr'
ELSE IF( prog == 'PW' ) THEN
CALL errore( sub_name, ' calculation ' // &
& TRIM( calculation ) // ' not implemented ', 1 )
END IF
!
!=========================================================================
!Lingzhu Kong
CASE ( 'cp-wf-nscf' )
IF( prog == 'CP' ) THEN
occupations = 'fixed'
electron_dynamics = 'damp'
ion_dynamics = 'damp'
END IF
IF ( prog == 'PW' ) &
CALL errore( sub_name, ' calculation ' // &
& TRIM( calculation ) // ' not implemented ', 1 )
!=========================================================================
CASE ('relax')
IF( prog == 'CP' ) THEN
electron_dynamics = 'damp'
ion_dynamics = 'damp'
ELSE IF( prog == 'PW' ) THEN
ion_dynamics = 'bfgs'
IF (lfcp) fcp_dynamics = 'bfgs'
END IF
CASE ( 'md', 'cp' )
IF( prog == 'CP' ) THEN
electron_dynamics = 'verlet'
ion_dynamics = 'verlet'
ELSE IF( prog == 'PW' ) THEN
ion_dynamics = 'verlet'
IF (lfcp) fcp_dynamics = 'velocity-verlet'
END IF
CASE ('vc-relax')
IF( prog == 'CP' ) THEN
electron_dynamics = 'damp'
ion_dynamics = 'damp'
cell_dynamics = 'damp-pr'
ELSE IF( prog == 'PW' ) THEN
ion_dynamics = 'bfgs'
cell_dynamics= 'bfgs'
IF (lfcp) fcp_dynamics = 'bfgs'
END IF
CASE ( 'vc-md', 'vc-cp' )
IF( prog == 'CP' ) THEN
electron_dynamics = 'verlet'
ion_dynamics = 'verlet'
cell_dynamics = 'pr'
ELSE IF( prog == 'PW' ) THEN
ion_dynamics = 'beeman'
END IF
!
CASE DEFAULT
!
CALL errore( sub_name,' calculation '// &
& TRIM(calculation)//' not implemented ', 1 )
!
END SELECT
!
IF ( prog == 'PW' ) THEN
!
IF ( calculation == 'nscf' .OR. calculation == 'bands' ) THEN
!
startingpot = 'file'
startingwfc = 'atomic+random'
IF ( trism ) THEN
starting1d = 'fix'
starting3d = 'file'
END IF
!
ELSE IF ( restart_mode == "from_scratch" ) THEN
!
startingwfc = 'atomic+random'
startingpot = 'atomic'
IF ( trism ) THEN
starting1d = 'zero'
starting3d = 'zero'
END IF
!
ELSE
!
startingwfc = 'file'
startingpot = 'file'
IF ( trism ) THEN
starting1d = 'file'
starting3d = 'file'
END IF
!
END IF
!
ELSE IF ( prog == 'CP' ) THEN
!
startingwfc = 'random'
startingpot = ' '
!
END IF
!
IF ( TRIM( sic ) /= 'none' ) THEN
force_pairing = ( nspin == 2 .AND. ( tot_magnetization==0._dp .OR. &
tot_magnetization==1._dp ) )
END IF
!
RETURN
!
END SUBROUTINE
!
!
!-----------------------------------------------------------------------
SUBROUTINE read_namelists( prog_, unit )
!-----------------------------------------------------------------------
!! Namelist parsing main routine. This routine reads data from standard
!! input and puts them into module-scope variables (accessible from other
!! routines by including this module, or the one that contains them).
! ----------------------------------------------
!
! ... declare modules
!
USE io_global, ONLY : ionode, ionode_id
USE mp, ONLY : mp_bcast
USE mp_images, ONLY : intra_image_comm
!
IMPLICIT NONE
!
! ... declare variables
!
CHARACTER(LEN=*) :: prog_
!! specifies the calling program, allowed:
!! prog = 'PW' pwscf
!! prog = 'CP' cp
!! prog = 'PW+iPi' pwscf + i-Pi
!
INTEGER, INTENT(IN), optional :: unit
!
! ... declare other variables
!
CHARACTER(LEN=2) :: prog
INTEGER :: ios
INTEGER :: unit_loc=5
!
! ... end of declarations
!
! ----------------------------------------------
!
IF(PRESENT(unit)) unit_loc = unit
!
prog = prog_(1:2) ! Allowed: 'PW' or 'CP'
IF( prog /= 'PW' .AND. prog /= 'CP' ) &
CALL errore( ' read_namelists ', ' unknown calling program ', 1 )
!
! ... default settings for all namelists
!
CALL control_defaults( prog )
CALL system_defaults( prog )
CALL electrons_defaults( prog )
CALL ions_defaults( prog )
CALL cell_defaults( prog )
CALL fcp_defaults( prog, .FALSE. )
CALL rism_defaults( prog )
!
! ... Here start reading standard input file
!
!
! ... CONTROL namelist
!
ios = 0
IF( ionode ) THEN
READ( unit_loc, control, iostat = ios )
END IF
CALL check_namelist_read(ios, unit_loc, "control")
!
CALL control_bcast( )
CALL control_checkin( prog )
!
! ... fixval changes some default values according to the value
! ... of "calculation" read in CONTROL namelist
!
CALL fixval( prog )
!
! ... SYSTEM namelist
!
ios = 0
IF( ionode ) THEN
READ( unit_loc, system, iostat = ios )
END IF
CALL check_namelist_read(ios, unit_loc, "system")
!
CALL system_bcast( )
!
CALL system_checkin( prog )
!
! ... ELECTRONS namelist
!
ios = 0
IF( ionode ) THEN
READ( unit_loc, electrons, iostat = ios )
END IF
CALL check_namelist_read(ios, unit_loc, "electrons")
!
CALL electrons_bcast( )
CALL electrons_checkin( prog )
!
! ... IONS namelist - must be read only if ionic motion is expected,
! ... or if code called by i-Pi via run_driver
!
ios = 0
IF ( ionode ) THEN
IF ( ( TRIM( calculation ) /= 'nscf' .AND. &
TRIM( calculation ) /= 'bands' ) .OR. &
( TRIM( prog_ ) == 'PW+iPi' ) ) THEN
READ( unit_loc, ions, iostat = ios )
END IF
!
! SCF might (optionally) have &ions :: ion_positions = 'from_file'
!
IF ( (ios /= 0) .AND. TRIM( calculation ) == 'scf' ) THEN
! presumably, not found: rewind the file pointer to the location
! of the previous present section, in this case electrons
REWIND( unit_loc )
READ( unit_loc, electrons, iostat = ios )
END IF
!
END IF
!
CALL check_namelist_read(ios, unit_loc, "ions")
!
CALL ions_bcast( )
CALL ions_checkin( prog )
!
! ... CELL namelist
!
ios = 0
IF( ionode ) THEN
IF( TRIM( calculation ) == 'vc-relax' .OR. &
TRIM( calculation ) == 'vc-cp' .OR. &
TRIM( calculation ) == 'vc-md' .OR. &
TRIM( calculation ) == 'vc-md' .OR. &
TRIM( calculation ) == 'vc-cp-wf') THEN
READ( unit_loc, cell, iostat = ios )
END IF
END IF
CALL check_namelist_read(ios, unit_loc, "cell")
!
CALL cell_bcast()
CALL cell_checkin( prog )
!
ios = 0
IF( ionode ) THEN
if (tabps) then
READ( unit_loc, press_ai, iostat = ios )
end if
END IF
CALL check_namelist_read(ios, unit_loc, "press_ai")
!
CALL press_ai_bcast()
!
! ... WANNIER NAMELIST
!
CALL wannier_defaults( prog )
ios = 0
IF( ionode ) THEN
IF( TRIM( calculation ) == 'cp-wf' .OR. &
TRIM( calculation ) == 'vc-cp-wf' .OR. &
TRIM( calculation ) == 'cp-wf-nscf') THEN
READ( unit_loc, wannier, iostat = ios )
END IF
END IF
CALL check_namelist_read(ios, unit_loc, "wannier")
!
CALL wannier_bcast()
CALL wannier_checkin( prog )
!
! ... WANNIER_NEW NAMELIST
!
CALL wannier_ac_defaults( prog )
ios = 0
IF( ionode ) THEN
IF( use_wannier ) THEN
READ( unit_loc, wannier_ac, iostat = ios )
END IF
END IF
CALL check_namelist_read(ios, unit_loc, "wannier_ac")
!
CALL wannier_ac_bcast()
CALL wannier_ac_checkin( prog )
!
! ... FCP namelist
!
IF( lfcp ) THEN
CALL fcp_defaults( prog, .TRUE. )
!
ios = 0
IF( ionode ) THEN
READ( unit_loc, fcp, iostat = ios )
END IF
CALL check_namelist_read(ios, unit_loc, "fcp")
!
CALL fcp_bcast( )
CALL fcp_checkin( prog )
END IF
!
! ... RISM namelist
!
IF( trism ) THEN
ios = 0
IF( ionode ) THEN
READ( unit_loc, rism, iostat = ios )
END IF
CALL check_namelist_read(ios, unit_loc, "rism")
!
CALL rism_bcast( )
CALL rism_checkin( prog )
END IF
!
RETURN
!
END SUBROUTINE read_namelists
!
SUBROUTINE check_namelist_read(ios, unit_loc, nl_name)
USE io_global, ONLY : ionode, ionode_id
USE mp, ONLY : mp_bcast
USE mp_images, ONLY : intra_image_comm
!
IMPLICIT NONE
INTEGER,INTENT(in) :: ios, unit_loc
CHARACTER(LEN=*) :: nl_name
CHARACTER(len=512) :: line
INTEGER :: ios2
!
IF( ionode ) THEN
ios2=0
IF (ios /=0) THEN
BACKSPACE(unit_loc)
READ(unit_loc,'(A512)', iostat=ios2) line
END IF
END IF
CALL mp_bcast( ios2, ionode_id, intra_image_comm )
IF( ios2 /= 0 ) THEN
CALL errore( ' read_namelists ', ' could not find namelist &'//TRIM(nl_name), 2)
ENDIF
!
CALL mp_bcast( ios, ionode_id, intra_image_comm )
CALL mp_bcast( line, ionode_id, intra_image_comm )
IF( ios /= 0 ) THEN
CALL errore( ' read_namelists ', &
' bad line in namelist &'//TRIM(nl_name)//&
': "'//TRIM(line)//'" (error could be in the previous line)',&
1 )
END IF
!
END SUBROUTINE check_namelist_read
!
END MODULE read_namelists_module
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