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