Calculators for physical output quantities.

targets

• atomic_force
  • AtomicForce
    • AtomicForce.convert_units()
    • AtomicForce.get_feature_size()
• calculation_helpers
  • analytical_integration()
  • entropy_multiplicator()
  • fermi_function()
  • gaussians()
  • get_beta()
  • get_f0_value()
  • get_f1_value()
  • get_f2_value()
  • get_s0_value()
  • get_s1_value()
  • integrate_values_on_spacing()
• cube_parser
  • CubeFile
    • CubeFile.readline()
  • read_cube()
  • read_imcube()
  • write_cube()
  • write_imcube()
• density
  • Density
    • Density.backconvert_units()
    • Density.convert_units()
    • Density.from_cube_file()
    • Density.from_ldos_calculator()
    • Density.from_numpy_array()
    • Density.from_numpy_file()
    • Density.from_openpmd_file()
    • Density.from_xsf_file()
    • Density.get_atomic_forces()
    • Density.get_density()
    • Density.get_energy_contributions()
    • Density.get_number_of_electrons()
    • Density.get_scaled_positions_for_qe()
    • Density.get_target()
    • Density.invalidate_target()
    • Density.read_from_array()
    • Density.read_from_cube()
    • Density.read_from_xsf()
    • Density.uncache_properties()
    • Density.write_to_cube()
    • Density.write_to_openpmd_file()
    • Density.data_name
    • Density.density
    • Density.feature_size
    • Density.number_of_electrons
    • Density.si_dimension
    • Density.si_unit_conversion
    • Density.te_mutex
    • Density.total_energy_contributions
• dos
  • DOS
    • DOS.backconvert_units()
    • DOS.convert_units()
    • DOS.from_ldos_calculator()
    • DOS.from_numpy_array()
    • DOS.from_numpy_file()
    • DOS.from_qe_dos_txt()
    • DOS.from_qe_out()
    • DOS.get_band_energy()
    • DOS.get_density_of_states()
    • DOS.get_entropy_contribution()
    • DOS.get_number_of_electrons()
    • DOS.get_self_consistent_fermi_energy()
    • DOS.get_target()
    • DOS.invalidate_target()
    • DOS.read_from_array()
    • DOS.read_from_numpy_file()
    • DOS.read_from_qe_dos_txt()
    • DOS.read_from_qe_out()
    • DOS.uncache_properties()
    • DOS.band_energy
    • DOS.data_name
    • DOS.density_of_states
    • DOS.energy_grid
    • DOS.entropy_contribution
    • DOS.feature_size
    • DOS.fermi_energy
    • DOS.number_of_electrons
    • DOS.si_dimension
    • DOS.si_unit_conversion
• ldos
  • LDOS
    • LDOS.backconvert_units()
    • LDOS.convert_units()
    • LDOS.from_cube_file()
    • LDOS.from_numpy_array()
    • LDOS.from_numpy_file()
    • LDOS.from_openpmd_file()
    • LDOS.from_xsf_file()
    • LDOS.get_atomic_forces()
    • LDOS.get_band_energy()
    • LDOS.get_density()
    • LDOS.get_density_of_states()
    • LDOS.get_entropy_contribution()
    • LDOS.get_number_of_electrons()
    • LDOS.get_self_consistent_fermi_energy()
    • LDOS.get_target()
    • LDOS.get_total_energy()
    • LDOS.invalidate_target()
    • LDOS.read_from_array()
    • LDOS.read_from_cube()
    • LDOS.read_from_xsf()
    • LDOS.uncache_properties()
    • LDOS.band_energy
    • LDOS.data_name
    • LDOS.density
    • LDOS.density_of_states
    • LDOS.energy_grid
    • LDOS.entropy_contribution
    • LDOS.feature_size
    • LDOS.fermi_energy
    • LDOS.local_density_of_states
    • LDOS.number_of_electrons
    • LDOS.si_dimension
    • LDOS.si_unit_conversion
    • LDOS.total_energy
• target
  • Target
    • Target.atomic_forces_dft
    • Target.atoms
    • Target.band_energy_dft_calculation
    • Target.electrons_per_atom
    • Target.entropy_contribution_dft_calculation
    • Target.fermi_energy_dft
    • Target.kpoints
    • Target.local_grid
    • Target.number_of_electrons_exact
    • Target.number_of_electrons_from_eigenvals
    • Target.parameters
    • Target.qe_pseudopotentials
    • Target.save_target_data
    • Target.temperature
    • Target.total_energy_contributions_dft_calculation
    • Target.total_energy_dft_calculation
    • Target.voxel
    • Target.y_planes
    • Target.backconvert_units()
    • Target.convert_units()
    • Target.get_radial_distribution_function()
    • Target.get_real_space_grid()
    • Target.get_static_structure_factor()
    • Target.get_target()
    • Target.get_three_particle_correlation_function()
    • Target.invalidate_target()
    • Target.radial_distribution_function_from_atoms()
    • Target.read_additional_calculation_data()
    • Target.restrict_data()
    • Target.static_structure_factor_from_atoms()
    • Target.three_particle_correlation_function_from_atoms()
    • Target.write_additional_calculation_data()
    • Target.write_tem_input_file()
    • Target.write_to_numpy_file()
    • Target.write_to_openpmd_file()
    • Target.feature_size
    • Target.qe_input_data
    • Target.si_dimension
    • Target.si_unit_conversion
• xsf_parser
  • read_xsf()