def get_parser():
deprecated = fix_deprecated_option_names(sys.argv)
import argparse
parser = argparse.ArgumentParser(description="Phono3py command-line-tool")
parser.set_defaults(abinit_mode=False,
band_indices=None,
band_paths=None,
band_points=None,
cell_filename=None,
constant_averaged_pp_interaction=None,
crystal_mode=False,
cutoff_fc3_distance=None,
cutoff_frequency=None,
boundary_mfp=None,
cutoff_pair_distance=None,
delta_fc2=False,
delta_fc2_sets_mode=False,
displacement_distance=None,
fc_symmetry=False,
force_sets_to_forces_fc2_mode=None,
forces_fc2=None,
forces_fc3=None,
forces_fc3z=None,
forces_fc3_file=None,
force_sets_mode=False,
frequency_conversion_factor=None,
fpitch=None,
frequency_scale_factor=None,
gamma_unit_conversion=None,
grid_addresses=None,
grid_points=None,
gv_delta_q=None,
input_filename=None,
input_output_filename=None,
ion_clamped=False,
is_bterta=False,
is_compact_fc=False,
is_decay_channel=False,
is_displacement=False,
is_frequency_shift=False,
is_full_pp=False,
is_gruneisen=False,
is_isotope=False,
is_joint_dos=False,
is_lbte=False,
is_nac=False,
is_nodiag=False,
is_nomeshsym=False,
is_nosym=False,
is_N_U=False,
is_plusminus_displacements=False,
is_reducible_collision_matrix=False,
is_translational_symmetry=False,
is_symmetrize_fc2=False,
is_symmetrize_fc3_r=False,
is_symmetrize_fc3_q=False,
is_tetrahedron_method=False,
log_level=None,
max_freepath=None,
masses=None,
mass_variances=None,
mesh_numbers=None,
mesh_divisors=None,
nac_method=None,
nac_q_direction=None,
no_kappa_stars=False,
num_frequency_points=None,
output_filename=None,
phonon_supercell_dimension=None,
pinv_cutoff=None,
pinv_solver=None,
pp_unit_conversion=None,
primitive_axis=None,
qe_mode=False,
qpoints=None,
quiet=False,
read_collision=None,
read_fc2=False,
read_fc3=False,
read_gamma=False,
read_pp=False,
scattering_event_class=None,
show_num_triplets=False,
sigma=None,
sigma_cutoff=None,
supercell_dimension=None,
symprec=1e-5,
temperatures=None,
tmax=None,
tmin=None,
tstep=None,
uplo='L',
use_alm_fc2=False,
use_alm_fc3=False,
use_ave_pp=False,
verbose=False,
write_collision=False,
write_gamma_detail=False,
write_gamma=False,
write_grid_points=False,
write_phonon=False,
write_pp=False,
write_LBTE_solution=False)
parser.add_argument("--abinit",
dest="abinit_mode",
action="store_true",
help="Invoke Abinit mode")
parser.add_argument("--alm-fc2",
dest="use_alm_fc2",
action="store_true",
help="Use ALM for creating 2nd order force constants")
parser.add_argument("--alm-fc3",
dest="use_alm_fc3",
action="store_true",
help="Use ALM for creating 3rd order force constants")
parser.add_argument("--amplitude",
dest="displacement_distance",
type=float,
help="Distance of displacements")
parser.add_argument("--ave-pp",
dest="use_ave_pp",
action="store_true",
help="Use averaged ph-ph interaction")
parser.add_argument(
"--band",
dest="band_paths",
help="Band structure paths calculated for Gruneisen parameter")
parser.add_argument(
"--band-points",
dest="band_points",
type=int,
help=("Number of points calculated on a band segment in the band "
"structure Gruneisen parameter calculation"))
parser.add_argument("--bi",
"--band-indices",
dest="band_indices",
help="Band indices where life time is calculated")
parser.add_argument(
"--boundary-mfp",
"--bmfp",
dest="boundary_mfp",
type=float,
help=("Boundary mean free path in micrometre for thermal conductivity "
"calculation"))
parser.add_argument("--br",
"--bterta",
dest="is_bterta",
action="store_true",
help="Calculate thermal conductivity in BTE-RTA")
parser.add_argument("-c",
"--cell",
dest="cell_filename",
metavar="FILE",
help="Read unit cell")
parser.add_argument("--cf2",
"--create-f2",
dest="forces_fc2",
nargs='+',
help="Create FORCES_FC2")
parser.add_argument("--cf3",
"--create-f3",
dest="forces_fc3",
nargs='+',
help="Create FORCES_FC3")
parser.add_argument("--cf3z",
"--create-f3z",
dest="forces_fc3z",
help="Remove recidual forces for fc3 supercell forces")
parser.add_argument("--cf3-file",
"--create-f3-from-file",
dest="forces_fc3_file",
help="Create FORCES_FC3 from file name list")
parser.add_argument("--cfc",
"--compact-fc",
dest="is_compact_fc",
action="store_true",
help="Use compact force cosntants")
parser.add_argument("--cfs",
"--create-force-sets",
dest="force_sets_mode",
action="store_true",
help="Create phonopy FORCE_SETS from FORCES_FC2")
parser.add_argument("--const-ave-pp",
dest="constant_averaged_pp_interaction",
type=float,
help="Set constant averaged ph-ph interaction (Pqj)")
parser.add_argument("--crystal",
dest="crystal_mode",
action="store_true",
help="Invoke CRYSTAL mode")
parser.add_argument(
"--cutoff-fc3",
"--cutoff-fc3-distance",
dest="cutoff_fc3_distance",
type=float,
help=(
"Cutoff distance of third-order force constants. Elements where "
"any pair of atoms has larger distance than cut-off distance are "
"set zero."))
parser.add_argument("--cutoff-freq",
"--cutoff-frequency",
dest="cutoff_frequency",
type=float,
help="Phonon modes below this frequency are ignored.")
parser.add_argument(
"--cutoff-pair",
"--cutoff-pair-distance",
dest="cutoff_pair_distance",
type=float,
help=("Cutoff distance between pairs of displaced atoms used for "
"supercell creation with displacements and making third-order "
"force constants"))
parser.add_argument("-d",
"--disp",
dest="is_displacement",
action="store_true",
help="As first stage, get least displacements")
parser.add_argument("--dim",
dest="supercell_dimension",
help="Supercell dimension")
parser.add_argument("--dim-fc2",
dest="phonon_supercell_dimension",
help="Supercell dimension for extra fc2")
parser.add_argument("--factor",
dest="frequency_conversion_factor",
type=float,
help="Frequency unit conversion factor")
parser.add_argument("--fc2",
dest="read_fc2",
action="store_true",
help="Read second order force constants")
parser.add_argument("--fc3",
dest="read_fc3",
action="store_true",
help="Read third order force constants")
parser.add_argument("--fc-symmetry",
"--sym-fc",
dest="fc_symmetry",
action="store_true",
help="Symmetrize force constants")
parser.add_argument(
"--freq-scale",
dest="frequency_scale_factor",
type=float,
help=("Factor multiplied as fc2 * factor^2 and fc3 * factor^2. "
"Phonon frequency is changed but the contribution from NAC is "
"not changed."))
parser.add_argument("--freq-pitch",
dest="fpitch",
type=float,
help="Pitch in frequency for spectrum")
parser.add_argument("--fs2f2",
"--force-sets-to-forces-fc2",
dest="force_sets_to_forces_fc2_mode",
action="store_true",
help="Create FORCES_FC2 from FORCE_SETS")
parser.add_argument("--fst",
"--frequency-shift",
dest="is_frequency_shift",
action="store_true",
help="Calculate frequency shifts")
parser.add_argument(
"--full-pp",
dest="is_full_pp",
action="store_true",
help=("Calculate full ph-ph interaction for RTA conductivity."
"This may be activated when full elements of ph-ph interaction "
"strength are needed, i.e., to calculate average ph-ph "
"interaction strength."))
parser.add_argument(
"--ga",
"--grid-addresses",
dest="grid_addresses",
help="Fixed grid addresses where anharmonic properties are calculated")
parser.add_argument("--gamma-unit-conversion",
dest="gamma_unit_conversion",
type=float,
help="Conversion factor for gamma")
parser.add_argument(
"--gp",
"--grid-points",
dest="grid_points",
help="Fixed grid points where anharmonic properties are calculated")
parser.add_argument("--gruneisen",
dest="is_gruneisen",
action="store_true",
help="Calculate phonon Gruneisen parameter")
parser.add_argument(
"--gv-delta-q",
dest="gv_delta_q",
type=float,
help="Delta-q distance used for group velocity calculation")
parser.add_argument("-i",
dest="input_filename",
help="Input filename extension")
parser.add_argument("--io",
dest="input_output_filename",
help="Input and output filename extension")
parser.add_argument(
"--ion-clamped",
dest="ion_clamped",
action="store_true",
help=("Atoms are clamped under applied strain in Gruneisen parameter "
"calculation"))
parser.add_argument("--ise",
dest="is_imag_self_energy",
action="store_true",
help="Calculate imaginary part of self energy")
parser.add_argument("--isotope",
dest="is_isotope",
action="store_true",
help="Isotope scattering lifetime")
parser.add_argument("--jdos",
dest="is_joint_dos",
action="store_true",
help="Calculate joint density of states")
parser.add_argument(
"--lbte",
dest="is_lbte",
action="store_true",
help="Calculate thermal conductivity LBTE with Chaput's method")
parser.add_argument("--loglevel",
dest="log_level",
type=int,
help="Log level")
parser.add_argument("--mass", dest="masses", help="Same as MASS tag")
parser.add_argument("--md",
"--mesh-divisors",
dest="mesh_divisors",
help="Divisors for mesh numbers")
parser.add_argument("--mesh", dest="mesh_numbers", help="Mesh numbers")
parser.add_argument("--mv",
"--mass-variances",
dest="mass_variances",
help="Mass variance parameters for isotope scattering")
parser.add_argument("--nac",
dest="is_nac",
action="store_true",
help="Non-analytical term correction")
parser.add_argument(
"--nac-method",
dest="nac_method",
help="Non-analytical term correction method: Wang (default) or Gonze")
parser.add_argument("--nodiag",
dest="is_nodiag",
action="store_true",
help="Set displacements parallel to axes")
parser.add_argument(
"--noks",
"--no-kappa-stars",
dest="no_kappa_stars",
action="store_true",
help="Deactivate summation of partial kappa at q-stars"),
parser.add_argument("--nomeshsym",
dest="is_nomeshsym",
action="store_true",
help="No symmetrization of triplets is made.")
parser.add_argument("--nosym",
dest="is_nosym",
action="store_true",
help="Symmetry is not imposed.")
parser.add_argument("--nu",
dest="is_N_U",
action="store_true",
help="Split Gamma into Normal and Umklapp processes")
parser.add_argument("--num-freq-points",
dest="num_frequency_points",
type=int,
help="Number of sampling points for spectrum")
parser.add_argument("-o",
dest="output_filename",
help="Output filename extension")
parser.add_argument("--pa",
"--primitive-axis",
dest="primitive_axis",
help="Same as PRIMITIVE_AXIS tags")
parser.add_argument(
"--pinv-cutoff",
dest="pinv_cutoff",
type=float,
help="Cutoff frequency (THz) for pseudo inversion of collision matrix")
parser.add_argument("--pinv-solver",
dest="pinv_solver",
type=int,
help="Switch of LBTE pinv solver")
parser.add_argument("--pm",
dest="is_plusminus_displacements",
action="store_true",
help="Set plus minus displacements")
parser.add_argument("--pp-unit-conversion",
dest="pp_unit_conversion",
type=float,
help="Conversion factor for ph-ph interaction")
parser.add_argument("--qe",
"--pwscf",
dest="qe_mode",
action="store_true",
help="Invoke Quantum espresso (QE) mode")
parser.add_argument("--qpoints",
dest="qpoints",
help="Calculate at specified q-points")
parser.add_argument(
"--q-direction",
dest="nac_q_direction",
help="q-vector direction at q->0 for non-analytical term correction")
parser.add_argument("-q",
"--quiet",
dest="quiet",
action="store_true",
help="Print out smallest information")
parser.add_argument("--read-collision",
dest="read_collision",
help="Read collision matrix and Gammas from files")
parser.add_argument("--read-gamma",
dest="read_gamma",
action="store_true",
help="Read Gammas from files")
parser.add_argument("--read-phonon",
dest="read_phonon",
action="store_true",
help="Read phonons from files")
parser.add_argument("--read-pp",
dest="read_pp",
action="store_true",
help="Read phonon-phonon interaction strength")
parser.add_argument("--reducible-colmat",
dest="is_reducible_collision_matrix",
action="store_true",
help="Solve reducible collision matrix")
parser.add_argument(
"--scattering-event-class",
dest="scattering_event_class",
type=int,
help=("Scattering event class 1 or 2 to draw imaginary part of self "
"energy"))
parser.add_argument(
"--sigma",
dest="sigma",
help=(
"A sigma value or multiple sigma values (separated by space) for "
"smearing function"))
parser.add_argument(
"--sigma-cutoff",
dest="sigma_cutoff_width",
type=float,
help="Cutoff width of smearing function (ratio to sigma value)")
parser.add_argument(
"--stp",
"--show-num-triplets",
dest="show_num_triplets",
action="store_true",
help=("Show reduced number of triplets to be calculated at "
"specified grid points"))
parser.add_argument("--sym-fc2",
dest="is_symmetrize_fc2",
action="store_true",
help="Symmetrize fc2 by index exchange")
parser.add_argument("--sym-fc3r",
dest="is_symmetrize_fc3_r",
action="store_true",
help="Symmetrize fc3 in real space by index exchange")
parser.add_argument(
"--sym-fc3q",
dest="is_symmetrize_fc3_q",
action="store_true",
help="Symmetrize fc3 in reciprocal space by index exchange")
parser.add_argument("--thm",
"--tetrahedron-method",
dest="is_tetrahedron_method",
action="store_true",
help="Use tetrahedron method")
parser.add_argument("--tmax",
dest="tmax",
help="Maximum calculated temperature")
parser.add_argument("--tmin",
dest="tmin",
help="Minimum calculated temperature")
parser.add_argument("--ts",
dest="temperatures",
help="Temperatures for damping functions")
parser.add_argument("--tstep",
dest="tstep",
help="Calculated temperature step")
parser.add_argument("--tolerance",
dest="symprec",
type=float,
help="Symmetry tolerance to search")
parser.add_argument("--uplo", dest="uplo", help="Lapack zheev UPLO")
parser.add_argument("-v",
"--verbose",
dest="verbose",
action="store_true",
help="Detailed run-time information is displayed")
parser.add_argument(
"--wgp",
"--write-grid-points",
dest="write_grid_points",
action="store_true",
help=("Write grid address of irreducible grid points for specified "
"mesh numbers to ir_grid_address.yaml"))
parser.add_argument("--write-collision",
dest="write_collision",
action="store_true",
help="Write collision matrix and Gammas to files")
parser.add_argument("--write-gamma",
dest="write_gamma",
action="store_true",
help="Write imag-part of self energy to files")
parser.add_argument("--write-gamma-detail",
"--write_detailed_gamma",
dest="write_gamma_detail",
action="store_true",
help="Write out detailed imag-part of self energy")
parser.add_argument("--write-phonon",
dest="write_phonon",
action="store_true",
help="Write all phonons on grid points to files")
parser.add_argument("--write-pp",
dest="write_pp",
action="store_true",
help="Write phonon-phonon interaction strength")
parser.add_argument("--write-lbte-solution",
dest="write_LBTE_solution",
action="store_true",
help="Write direct solution of LBTE to hdf5 files")
parser.add_argument("conf_file", nargs='*', help="Phono3py configure file")
return parser, deprecated
def get_parser(fc_symmetry=False, is_nac=False, load_phono3py_yaml=False):
"""Return ArgumentParser instance."""
deprecated = fix_deprecated_option_names(sys.argv)
import argparse
from phonopy.interface.calculator import add_arguments_of_calculators
from phono3py.interface.calculator import calculator_info
parser = argparse.ArgumentParser(description="Phono3py command-line-tool")
add_arguments_of_calculators(parser, calculator_info)
parser.add_argument(
"--alm",
dest="use_alm",
action="store_true",
default=False,
help=("Use ALM for generating 2nd and 3rd force constants "
"in one fitting"),
)
parser.add_argument(
"--amplitude",
dest="displacement_distance",
type=float,
default=None,
help="Distance of displacements",
)
parser.add_argument(
"--ave-pp",
dest="use_ave_pp",
action="store_true",
default=False,
help="Use averaged ph-ph interaction",
)
parser.add_argument(
"--band",
nargs="+",
dest="band_paths",
default=None,
help="Band structure paths calculated for Gruneisen parameter",
)
parser.add_argument(
"--band-points",
dest="band_points",
type=int,
default=None,
help=("Number of points calculated on a band segment in the band "
"structure Gruneisen parameter calculation"),
)
parser.add_argument(
"--bi",
"--band-indices",
nargs="+",
dest="band_indices",
default=None,
help="Band indices where life time is calculated",
)
parser.add_argument(
"--boundary-mfp",
"--bmfp",
dest="boundary_mfp",
type=float,
default=None,
help=("Boundary mean free path in micrometre for thermal conductivity "
"calculation"),
)
parser.add_argument(
"--br",
"--bterta",
dest="is_bterta",
action="store_true",
default=False,
help="Calculate thermal conductivity in BTE-RTA",
)
if not load_phono3py_yaml:
parser.add_argument(
"-c",
"--cell",
dest="cell_filename",
metavar="FILE",
default=None,
help="Read unit cell",
)
parser.add_argument(
"--cf2",
"--create-f2",
dest="create_forces_fc2",
nargs="+",
default=None,
help="Create FORCES_FC2",
)
parser.add_argument(
"--cf3",
"--create-f3",
dest="create_forces_fc3",
nargs="+",
default=None,
help="Create FORCES_FC3",
)
parser.add_argument(
"--cf3-file",
"--create-f3-from-file",
metavar="FILE",
dest="create_forces_fc3_file",
default=None,
help="Create FORCES_FC3 from file name list",
)
parser.add_argument(
"--cfz",
"--subtract-forces",
metavar="FILE",
dest="subtract_forces",
default=None,
help="Subtract recidual forces from supercell forces",
)
parser.add_argument(
"--cfc",
"--compact-fc",
dest="is_compact_fc",
action="store_true",
default=False,
help="Use compact force cosntants",
)
parser.add_argument(
"--cfs",
"--create-force-sets",
dest="force_sets_mode",
action="store_true",
default=False,
help="Create phonopy FORCE_SETS from FORCES_FC2",
)
parser.add_argument(
"--cph",
"--collective-phonon",
dest="solve_collective_phonon",
action="store_true",
default=False,
help="Solve collective phonons",
)
if load_phono3py_yaml:
parser.add_argument(
"--config",
dest="conf_filename",
metavar="FILE",
default=None,
help="Phono3py configuration file",
)
parser.add_argument(
"--const-ave-pp",
dest="const_ave_pp",
type=float,
default=None,
help="Set constant averaged ph-ph interaction (Pqj)",
)
parser.add_argument(
"--cutoff-fc3",
"--cutoff-fc3-distance",
dest="cutoff_fc3_distance",
type=float,
default=None,
help=("Cutoff distance of third-order force constants. Elements where "
"any pair of atoms has larger distance than cut-off distance "
"are set zero."),
)
parser.add_argument(
"--cutoff-freq",
"--cutoff-frequency",
dest="cutoff_frequency",
type=float,
default=None,
help="Phonon modes below this frequency are ignored.",
)
parser.add_argument(
"--cutoff-pair",
"--cutoff-pair-distance",
dest="cutoff_pair_distance",
type=float,
default=None,
help=("Cutoff distance between pairs of displaced atoms used for "
"supercell creation with displacements and making third-order "
"force constants"),
)
if not load_phono3py_yaml:
parser.add_argument(
"-d",
"--disp",
dest="is_displacement",
action="store_true",
default=False,
help="As first stage, get least displacements",
)
parser.add_argument(
"--dim",
nargs="+",
dest="supercell_dimension",
default=None,
help="Supercell dimension",
)
parser.add_argument(
"--dim-fc2",
nargs="+",
dest="phonon_supercell_dimension",
default=None,
help="Supercell dimension for extra fc2",
)
parser.add_argument(
"--emulate-v1",
dest="emulate_v1",
action="store_true",
default=False,
help="Emulate v1.x grid system and shortest vectors.",
)
parser.add_argument(
"--factor",
dest="frequency_conversion_factor",
type=float,
default=None,
help="Frequency unit conversion factor",
)
if not load_phono3py_yaml:
parser.add_argument(
"--fc2",
dest="read_fc2",
action="store_true",
default=False,
help="Read second order force constants",
)
parser.add_argument(
"--fc3",
dest="read_fc3",
action="store_true",
default=False,
help="Read third order force constants",
)
parser.add_argument(
"--fc-calc-opt",
"--fc-calculator-options",
dest="fc_calculator_options",
default=None,
help=("Options for force constants calculator as comma separated "
"string with the style of key = values"),
)
if not fc_symmetry:
parser.add_argument(
"--fc-symmetry",
"--sym-fc",
dest="fc_symmetry",
action="store_true",
default=None,
help="Symmetrize force constants",
)
parser.add_argument(
"--freq-scale",
dest="frequency_scale_factor",
type=float,
default=None,
help=("Factor multiplied as fc2 * factor^2 and fc3 * factor^2. "
"Phonon frequency is changed but the contribution from NAC is "
"not changed."),
)
parser.add_argument(
"--freq-pitch",
dest="fpitch",
type=float,
default=None,
help="Pitch in frequency for spectrum",
)
parser.add_argument(
"--fs2f2",
"--force-sets-to-forces-fc2",
dest="force_sets_to_forces_fc2_mode",
default=False,
action="store_true",
help="Create FORCES_FC2 from FORCE_SETS",
)
parser.add_argument(
"--full-pp",
dest="is_full_pp",
action="store_true",
default=False,
help=("Calculate full ph-ph interaction for RTA conductivity."
"This may be activated when full elements of ph-ph interaction "
"strength are needed, i.e., to calculate average ph-ph "
"interaction strength."),
)
parser.add_argument(
"--ga",
"--grid-addresses",
nargs="+",
dest="grid_addresses",
default=None,
help="Fixed grid addresses where anharmonic properties are calculated",
)
parser.add_argument(
"--gm",
"--grid-matrix",
nargs="+",
dest="grid_matrix",
default=None,
help="Grid generating matrix for generalized regular grid",
)
parser.add_argument(
"--gp",
"--grid-points",
nargs="+",
dest="grid_points",
default=None,
help="Fixed grid points where anharmonic properties are calculated",
)
parser.add_argument(
"--grg",
"--generalized-regular-grid",
dest="use_grg",
action="store_true",
default=False,
help="Use generalized regular grid.",
)
parser.add_argument(
"--gruneisen",
dest="is_gruneisen",
action="store_true",
default=False,
help="Calculate phonon Gruneisen parameter",
)
parser.add_argument(
"--gv-delta-q",
dest="gv_delta_q",
type=float,
default=None,
help="Delta-q distance used for group velocity calculation",
)
parser.add_argument(
"--hdf5-compression",
dest="hdf5_compression",
default=None,
help="hdf5 compression filter (default: gzip)",
)
if not load_phono3py_yaml:
parser.add_argument("-i",
dest="input_filename",
default=None,
help="Input filename extension")
parser.add_argument(
"--io",
dest="input_output_filename",
default=None,
help="Input and output filename extension",
)
parser.add_argument(
"--ion-clamped",
dest="ion_clamped",
action="store_true",
default=False,
help=("Atoms are clamped under applied strain in Gruneisen parameter "
"calculation"),
)
parser.add_argument(
"--ise",
dest="is_imag_self_energy",
action="store_true",
default=False,
help="Calculate imaginary part of self energy",
)
parser.add_argument(
"--isotope",
dest="is_isotope",
action="store_true",
default=False,
help="Isotope scattering lifetime",
)
parser.add_argument(
"--jdos",
dest="is_joint_dos",
action="store_true",
default=False,
help="Calculate joint density of states",
)
parser.add_argument(
"--kubo",
dest="is_kubo_kappa",
action="store_true",
default=False,
help="Choose Kubo lattice thermal conductivity.",
)
parser.add_argument(
"--lbte",
dest="is_lbte",
action="store_true",
default=False,
help="Calculate thermal conductivity LBTE with Chaput's method",
)
parser.add_argument("--loglevel",
dest="log_level",
type=int,
default=None,
help="Log level")
parser.add_argument("--mass",
nargs="+",
dest="masses",
default=None,
help="Same as MASS tag")
parser.add_argument("--magmom",
nargs="+",
dest="magmoms",
default=None,
help="Same as MAGMOM tag")
parser.add_argument("--mesh",
nargs="+",
dest="mesh_numbers",
default=None,
help="Mesh numbers")
parser.add_argument(
"--mv",
"--mass-variances",
nargs="+",
dest="mass_variances",
default=None,
help="Mass variance parameters for isotope scattering",
)
if not is_nac:
parser.add_argument(
"--nac",
dest="is_nac",
action="store_true",
default=None,
help="Non-analytical term correction",
)
parser.add_argument(
"--nac-method",
dest="nac_method",
default=None,
help="Non-analytical term correction method: Wang (default) or Gonze",
)
if fc_symmetry:
parser.add_argument(
"--no-fc-symmetry",
"--no-sym-fc",
dest="fc_symmetry",
action="store_false",
default=None,
help="Do not symmetrize force constants",
)
parser.add_argument(
"--nodiag",
dest="is_nodiag",
action="store_true",
default=False,
help="Set displacements parallel to axes",
)
parser.add_argument(
"--noks",
"--no-kappa-stars",
dest="no_kappa_stars",
action="store_true",
default=False,
help="Deactivate summation of partial kappa at q-stars",
),
parser.add_argument(
"--nomeshsym",
dest="is_nomeshsym",
action="store_true",
default=False,
help="No symmetrization of triplets is made.",
)
if is_nac:
parser.add_argument(
"--nonac",
dest="is_nac",
action="store_false",
default=None,
help="Non-analytical term correction",
)
parser.add_argument(
"--nosym",
dest="is_nosym",
action="store_true",
default=False,
help="Symmetry is not imposed.",
)
parser.add_argument(
"--nu",
dest="is_N_U",
action="store_true",
default=False,
help="Split Gamma into Normal and Umklapp processes",
)
parser.add_argument(
"--num-freq-points",
dest="num_frequency_points",
type=int,
default=None,
help="Number of sampling points for spectrum",
)
parser.add_argument(
"--num-points-in-batch",
dest="num_points_in_batch",
type=int,
default=None,
help=("Number of frequency points in a batch for the frequency "
"sampling modes of imag-self-energy calculation"),
)
if load_phono3py_yaml:
parser.add_argument(
"-o",
dest="output_yaml_filename",
default=None,
help=
"Output yaml filename instead of default filename of phono3py.yaml",
)
else:
parser.add_argument("-o",
dest="output_filename",
default=None,
help="Output filename extension")
parser.add_argument(
"--pa",
"--primitive-axis",
"--primitive-axes",
nargs="+",
dest="primitive_axes",
default=None,
help="Same as PRIMITIVE_AXES tags",
)
parser.add_argument(
"--pinv-cutoff",
dest="pinv_cutoff",
type=float,
default=None,
help="Cutoff frequency (THz) for pseudo inversion of collision matrix",
)
parser.add_argument(
"--pinv-solver",
dest="pinv_solver",
type=int,
default=None,
help="Switch of LBTE pinv solver",
)
parser.add_argument(
"--pm",
dest="is_plusminus_displacements",
action="store_true",
default=False,
help="Set plus minus displacements",
)
parser.add_argument(
"--pp-unit-conversion",
dest="pp_unit_conversion",
type=float,
default=None,
help="Conversion factor for ph-ph interaction",
)
parser.add_argument(
"--qpoints",
nargs="+",
dest="qpoints",
default=None,
help="Calculate at specified q-points",
)
parser.add_argument(
"--q-direction",
nargs="+",
dest="nac_q_direction",
default=None,
help="q-vector direction at q->0 for non-analytical term correction",
)
parser.add_argument(
"-q",
"--quiet",
dest="quiet",
action="store_true",
default=False,
help="Print out smallest information",
)
parser.add_argument(
"--read-collision",
dest="read_collision",
default=None,
help="Read collision matrix and Gammas from files",
)
parser.add_argument(
"--read-gamma",
dest="read_gamma",
action="store_true",
default=False,
help="Read Gammas from files",
)
parser.add_argument(
"--read-phonon",
dest="read_phonon",
action="store_true",
default=False,
help="Read phonons from files",
)
parser.add_argument(
"--read-pp",
dest="read_pp",
action="store_true",
default=False,
help="Read phonon-phonon interaction strength",
)
parser.add_argument(
"--reducible-colmat",
dest="is_reducible_collision_matrix",
action="store_true",
default=False,
help="Solve reducible collision matrix",
)
parser.add_argument(
"--rse",
dest="is_real_self_energy",
action="store_true",
default=False,
help="Calculate real part of self energy",
)
parser.add_argument(
"--scattering-event-class",
dest="scattering_event_class",
type=int,
default=None,
help=("Scattering event class 1 or 2 to draw imaginary part of self "
"energy"),
)
parser.add_argument(
"--sigma",
nargs="+",
dest="sigma",
default=None,
help=("A sigma value or multiple sigma values (separated by space) "
"for smearing function"),
)
parser.add_argument(
"--sigma-cutoff",
dest="sigma_cutoff_width",
type=float,
default=None,
help="Cutoff width of smearing function (ratio to sigma value)",
)
parser.add_argument(
"--spf",
dest="is_spectral_function",
action="store_true",
default=False,
help="Calculate spectral function",
)
parser.add_argument(
"--stp",
"--show-num-triplets",
dest="show_num_triplets",
action="store_true",
default=False,
help=("Show reduced number of triplets to be calculated at "
"specified grid points"),
)
if not load_phono3py_yaml:
parser.add_argument(
"--sym-fc2",
dest="is_symmetrize_fc2",
action="store_true",
default=False,
help="Symmetrize fc2 by index exchange",
)
parser.add_argument(
"--sym-fc3r",
dest="is_symmetrize_fc3_r",
action="store_true",
default=False,
help="Symmetrize fc3 in real space by index exchange",
)
parser.add_argument(
"--sym-fc3q",
dest="is_symmetrize_fc3_q",
action="store_true",
default=False,
help="Symmetrize fc3 in reciprocal space by index exchange",
)
parser.add_argument(
"--thm",
"--tetrahedron-method",
dest="is_tetrahedron_method",
action="store_true",
default=False,
help="Use tetrahedron method.",
)
parser.add_argument("--tmax",
dest="tmax",
default=None,
help="Maximum calculated temperature")
parser.add_argument("--tmin",
dest="tmin",
default=None,
help="Minimum calculated temperature")
parser.add_argument(
"--ts",
nargs="+",
dest="temperatures",
default=None,
help="Temperatures for damping functions",
)
parser.add_argument("--tstep",
dest="tstep",
default=None,
help="Calculated temperature step")
parser.add_argument(
"--tolerance",
dest="symmetry_tolerance",
type=float,
default=None,
help="Symmetry tolerance to search",
)
parser.add_argument(
"--uplo",
dest="lapack_zheev_uplo",
default=None,
help="Lapack zheev UPLO for phonon solver (default: L)",
)
parser.add_argument(
"-v",
"--verbose",
dest="verbose",
action="store_true",
default=False,
help="Detailed run-time information is displayed",
)
parser.add_argument(
"--wgp",
"--write-grid-points",
dest="write_grid_points",
action="store_true",
default=False,
help=("Write grid address of irreducible grid points for specified "
"mesh numbers to ir_grid_address.yaml"),
)
parser.add_argument(
"--wigner",
dest="is_wigner_kappa",
action="store_true",
default=False,
help="Choose Wigner lattice thermal conductivity.",
)
parser.add_argument(
"--write-collision",
dest="write_collision",
action="store_true",
default=False,
help="Write collision matrix and Gammas to files",
)
parser.add_argument(
"--write-gamma",
dest="write_gamma",
action="store_true",
default=False,
help="Write imag-part of self energy to files",
)
parser.add_argument(
"--write-gamma-detail",
"--write_detailed_gamma",
dest="write_gamma_detail",
action="store_true",
default=False,
help="Write out detailed imag-part of self energy",
)
parser.add_argument(
"--write-phonon",
dest="write_phonon",
action="store_true",
default=False,
help="Write all phonons on grid points to files",
)
parser.add_argument(
"--write-pp",
dest="write_pp",
action="store_true",
default=False,
help="Write phonon-phonon interaction strength",
)
parser.add_argument(
"--write-lbte-solution",
dest="write_LBTE_solution",
action="store_true",
default=False,
help="Write direct solution of LBTE to hdf5 files",
)
if load_phono3py_yaml:
parser.add_argument("filename",
nargs="*",
help="phono3py.yaml like file")
else:
parser.add_argument("filename",
nargs="*",
help="Phono3py configure file")
return parser, deprecated