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PyProcar 6.2.1 documentation

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  • Getting started
  • User Guide
  • DFT Prep
  • Examples
  • API Reference
  • GitHub
  • Contributing
  • The Paper

Site Navigation

  • Getting started
  • User Guide
  • DFT Prep
  • Examples
  • API Reference
  • GitHub
  • Contributing
  • The Paper

Section Navigation

API Reference

  • Configuration Files
    • Band Structure Configuration API
    • band structure 2d plotting Options
    • dos plotting Options
    • unfold plotting Options
    • Fermi Surface 3D Configuration API
    • fermi surface 2d plotting Options
  • Core API
    • BrillouinZone
      • pyprocar.core.BrillouinZone
        • __init__
        • wigner_seitz
    • DensityOfStates
      • pyprocar.core.DensityOfStates
        • __init__
        • coupled_to_uncoupled_basis
        • dos_sum
        • get_current_basis
        • is_non_collinear
        • n_dos
        • n_energies
        • n_spins
    • ElectronicBandStructure
      • pyprocar.core.ElectronicBandStructure
        • __init__
        • array_to_mesh
        • calculate_harmonic_average_effective_mass
        • calculate_nd_scalar_derivatives
        • calculate_nd_scalar_integral
        • cartesian_to_reduced
        • ebs_ipr
        • ebs_ipr_atom
        • ebs_sum
        • expand_kpoints_to_supercell
        • expand_kpoints_to_supercell_by_axes
        • fix_collinear_spin
        • ibz2fbz
        • interpolate_mesh_grid
        • mesh_to_array
        • plot_kpoints
        • ravel_array
        • reduce_bands_near_fermi
        • reduce_kpoints_to_plane
        • reduced_to_cartesian
        • unfold
        • update_weights
        • bands
        • bands_gradient
        • bands_gradient_mesh
        • bands_hessian
        • bands_hessian_mesh
        • bands_integral
        • bands_mesh
        • efermi
        • fermi_speed
        • fermi_speed_mesh
        • fermi_velocity
        • fermi_velocity_mesh
        • harmonic_average_effective_mass
        • harmonic_average_effective_mass_mesh
        • inv_reciprocal_lattice
        • is_non_collinear
        • kpath
        • kpoints
        • kpoints_cartesian
        • kpoints_cartesian_mesh
        • kpoints_mesh
        • kx_map
        • ky_map
        • kz_map
        • n_kx
        • n_ky
        • n_kz
        • natoms
        • nbands
        • nkpoints
        • norbitals
        • nprincipals
        • nspins
        • projected
        • projected_mesh
        • projected_phase
        • projected_phase_mesh
        • reciprocal_lattice
        • weights
        • weights_mesh
    • FermiSurface
      • pyprocar.core.FermiSurface
        • __init__
        • add_axes_labels
        • add_legend
        • find_energy
        • plot
        • savefig
        • show
        • spin_texture
    • FermiSurface3D
      • pyprocar.core.FermiSurface3D
        • __init__
        • extend_surface
        • project_atomic_projections
        • project_fermi_speed
        • project_fermi_velocity
        • project_harmonic_effective_mass
        • project_spin_texture_atomic_projections
    • Isosurface
      • pyprocar.core.Isosurface
        • __init__
        • dxyz
        • nX
        • nY
        • nZ
        • surface_boundaries
    • KPath
      • pyprocar.core.KPath
        • __init__
        • get_kpoints_transformed
        • get_optimized_kpoints_transformed
        • write_to_file
        • kdistances
        • nsegments
        • tick_names
        • tick_positions
    • Structure
      • pyprocar.core.Structure
        • __init__
        • get_space_group_international
        • get_space_group_number
        • get_spglib_symmetry_dataset
        • get_wyckoff_positions
        • is_point_inside
        • plot_cell_convex_hull
        • supercell
        • transform
        • a
        • alpha
        • atomic_numbers
        • b
        • beta
        • c
        • cell_convex_hull
        • density
        • gamma
        • lattice_corners
        • masses
        • natoms
        • nspecies
        • reciprocal_lattice
        • species
        • volume
    • Surface
      • pyprocar.core.Surface
        • __init__
        • export
        • set_color_with_cmap
        • set_scalars
        • set_vectors
        • centers
        • faces_array
  • IO API
    • AbinitParser
      • pyprocar.io.abinit.AbinitProcar
        • __init__
      • pyprocar.io.abinit.Output
        • __init__
      • pyprocar.io.abinit.AbinitKpoints
        • __init__
    • BxsfParser
      • pyprocar.io.bxsf.BxsfParser
        • __init__
        • parse_bxsf
    • LobsterParser
      • pyprocar.io.lobster.LobsterParser
        • __init__
        • dos_parametric
        • parse_structure
        • dos
        • dos_projected
        • dos_to_dict
        • dos_total
        • final_structure
        • initial_structure
        • species
        • structure
        • structures
    • QEParser
      • pyprocar.io.qe.QEParser
        • __init__
        • kpoints_cart
        • final_structure
        • initial_structure
        • species
        • structure
        • structures
    • SiestaParser
      • pyprocar.io.siesta.SiestaParser
        • __init__
    • VaspParser
      • pyprocar.io.vasp.Outcar
        • __init__
        • get_symmetry_operations
        • efermi
        • reciprocal_lattice
        • rotations
      • pyprocar.io.vasp.Poscar
        • __init__
      • pyprocar.io.vasp.Procar
        • __init__
        • repair
        • symmetrize
        • kpoints_cartesian
        • kpoints_reduced
      • pyprocar.io.vasp.Kpoints
        • __init__
      • pyprocar.io.vasp.VaspXML
        • __init__
        • conv
        • get_general
        • get_params
        • get_scstep
        • get_set
        • get_structure
        • get_varray
        • parse_vasprun
        • read
        • text_to_bool
        • bands
        • bands_projected
        • convergence
        • convergence_electronic
        • convergence_ionic
        • dos
        • dos_projected
        • dos_to_dict
        • dos_total
        • energies
        • energy
        • fermi
        • final_structure
        • forces
        • incar
        • initial_structure
        • is_finished
        • iteration_data
        • kpoints
        • kpoints_list
        • last_energy
        • potcar_info
        • species
        • structure
        • structures
        • vasp_parameters
  • Plotter API
    • EBSPlot
      • pyprocar.plotter.EBSPlot
        • __init__
        • draw_fermi
        • grid
        • legend
        • plot_atomic_levels
        • plot_bands
        • plot_parameteric
        • plot_parameteric_overlay
        • plot_scatter
        • save
        • set_colorbar_title
        • set_title
        • set_xlabel
        • set_xlim
        • set_xticks
        • set_ylabel
        • set_ylim
        • set_yticks
        • show
    • DosPlot
      • pyprocar.plotter.DOSPlot
        • __init__
        • draw_fermi
        • export_data
        • grid
        • legend
        • plot_dos
        • plot_parametric
        • plot_parametric_line
        • plot_stack
        • plot_stack_orbitals
        • plot_stack_species
        • save
        • set_xlabel
        • set_xlim
        • set_xticks
        • set_ylabel
        • set_ylim
        • set_yticks
        • show
        • update_config
    • ProcarPlot
      • pyprocar.plotter.ProcarPlot
        • __init__
        • atomicPlot
        • parametricPlot
        • plotBands
        • scatterPlot
  • Scripts API
    • bandgap
      • bandgap
    • bandsplot
      • bandsplot
    • bandsdosplot
      • bandsdosplot
    • cat
      • cat
    • dosplot
      • dosplot
    • fermi2D
      • fermi2D
    • FermiHandler
      • pyprocar.scripts.FermiHandler
        • __init__
        • create_isovalue_gif
        • plot_fermi_cross_section
        • plot_fermi_cross_section_box_widget
        • plot_fermi_isoslider
        • plot_fermi_surface
        • print_default_settings
    • generate2dkmesh
      • generate2dkmesh
    • kpath
      • kpath
    • reapir
      • repair
  • PyPoscar API
    • Poscar
      • pyprocar.pyposcar.Poscar
        • __init__
        • add
        • load_from_data
        • parse
        • remove
        • sort
        • write
        • xyz
    • poscarUtils
      • pyprocar.pyposcar.poscar_modify
        • __init__
        • add
        • change_elements
        • pos_multiply
        • pos_sum
        • remove
        • scale_lattice
        • shift
        • write
      • pyprocar.pyposcar.poscar_supercell
        • __init__
        • supercell
        • write
      • poscarDiff
  • API Reference
  • IO API
  • SiestaParser

SiestaParser#

The pyprocar.io.siesta.SiestaParser is used to parse Quantum Espresso Files

pyprocar.io.siesta.SiestaParser(fdf_file)

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structures

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pyprocar.io.siesta.SiestaParser
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