Hide navigation sidebar

Hide table of contents sidebar

Skip to content

Toggle site navigation sidebar

PyProcar Docs: v6.5.0

Toggle table of contents sidebar

PyProcar Docs: v6.5.0

Getting started
Toggle navigation of Getting started
User Guide
Toggle navigation of User Guide
DFT Prep
Toggle navigation of DFT Prep
PyProcar Examples
Toggle navigation of PyProcar Examples
API Reference
Toggle navigation of API Reference
- Configuration Files
  Toggle navigation of Configuration Files
- Core API
  Toggle navigation of Core API
  - BrillouinZone
    Toggle navigation of BrillouinZone
    - pyprocar.core.BrillouinZone
      Toggle navigation of pyprocar.core.BrillouinZone
  - DensityOfStates
    Toggle navigation of DensityOfStates
    - pyprocar.core.DensityOfStates
      Toggle navigation of pyprocar.core.DensityOfStates
  - ElectronicBandStructure
    Toggle navigation of ElectronicBandStructure
    - pyprocar.core.ElectronicBandStructure
      Toggle navigation of pyprocar.core.ElectronicBandStructure
  - FermiSurface
    Toggle navigation of FermiSurface
    - pyprocar.core.FermiSurface
      Toggle navigation of pyprocar.core.FermiSurface
      - __init__
      - add_axes_labels
      - add_legend
      - find_energy
      - plot
      - savefig
      - show
      - spin_texture
  - FermiSurface3D
    Toggle navigation of FermiSurface3D
    - pyprocar.core.FermiSurface3D
      Toggle navigation of pyprocar.core.FermiSurface3D
  - Isosurface
    Toggle navigation of Isosurface
    - pyprocar.core.Isosurface
      Toggle navigation of pyprocar.core.Isosurface
      - __init__
      - dxyz
      - nX
      - nY
      - nZ
      - surface_boundaries
  - KPath
    Toggle navigation of KPath
    - pyprocar.core.KPath
      Toggle navigation of pyprocar.core.KPath
  - Structure
    Toggle navigation of Structure
    - pyprocar.core.Structure
      Toggle navigation of pyprocar.core.Structure
      - __init__
      - get_space_group_international
      - get_space_group_number
      - get_spglib_symmetry_dataset
      - get_wyckoff_positions
      - is_point_inside
      - load
      - plot_cell_convex_hull
      - save
      - supercell
      - transform
      - a
      - alpha
      - atomic_numbers
      - b
      - beta
      - c
      - cell_convex_hull
      - density
      - gamma
      - lattice_corners
      - masses
      - natoms
      - nspecies
      - reciprocal_lattice
      - species
      - volume
  - Surface
    Toggle navigation of Surface
    - pyprocar.core.Surface
      Toggle navigation of pyprocar.core.Surface
- IO API
  Toggle navigation of IO API
  - AbinitParser
    Toggle navigation of AbinitParser
    - pyprocar.io.abinit.AbinitProcar
      Toggle navigation of pyprocar.io.abinit.AbinitProcar
      - __init__
    - pyprocar.io.abinit.AbinitOutput
      Toggle navigation of pyprocar.io.abinit.AbinitOutput
      - __init__
    - pyprocar.io.abinit.AbinitKpoints
    - pyprocar.io.abinit.AbinitDOSParser
      Toggle navigation of pyprocar.io.abinit.AbinitDOSParser
      - __init__
    - pyprocar.io.abinit.AbinitParser
      Toggle navigation of pyprocar.io.abinit.AbinitParser
      - __init__
      - dos
      - ebs
      - structure
      - version
      - version_tuple
  - BxsfParser
    Toggle navigation of BxsfParser
    - pyprocar.io.bxsf.BxsfParser
      Toggle navigation of pyprocar.io.bxsf.BxsfParser
      - __init__
      - parse_bxsf
  - LobsterParser
    Toggle navigation of LobsterParser
    - pyprocar.io.lobster.LobsterParser
      Toggle navigation of pyprocar.io.lobster.LobsterParser
  - QEParser
    Toggle navigation of QEParser
    - pyprocar.io.qe.QEParser
      Toggle navigation of pyprocar.io.qe.QEParser
  - SiestaParser
    Toggle navigation of SiestaParser
    - pyprocar.io.siesta.SiestaParser
      Toggle navigation of pyprocar.io.siesta.SiestaParser
      - __init__
  - VaspParser
    Toggle navigation of VaspParser
    - pyprocar.io.vasp.Outcar
      Toggle navigation of pyprocar.io.vasp.Outcar
    - pyprocar.io.vasp.Poscar
      Toggle navigation of pyprocar.io.vasp.Poscar
      - __init__
    - pyprocar.io.vasp.Procar
      Toggle navigation of pyprocar.io.vasp.Procar
    - pyprocar.io.vasp.Kpoints
      Toggle navigation of pyprocar.io.vasp.Kpoints
      - __init__
    - pyprocar.io.vasp.VaspXML
      Toggle navigation of pyprocar.io.vasp.VaspXML
      - __init__
      - conv
      - get_general
      - get_params
      - get_scstep
      - get_set
      - get_structure
      - get_varray
      - text_to_bool
      - bands
      - bands_projected
      - colinear_spins_dict
      - convergence
      - convergence_electronic
      - convergence_ionic
      - dos
      - dos_projected
      - dos_to_dict
      - dos_total
      - energies
      - energy
      - fermi
      - final_structure
      - forces
      - has_dos
      - incar
      - initial_structure
      - is_finished
      - is_noncolinear
      - iteration_data
      - kpoints
      - kpoints_list
      - last_energy
      - non_colinear_spins_dict
      - potcar_info
      - species
      - spins_dict
      - structure
      - structures
      - vasp_parameters
    - pyprocar.io.vasp.VaspParser
      Toggle navigation of pyprocar.io.vasp.VaspParser
      - __init__
      - dos
      - ebs
      - structure
      - version
      - version_tuple
- Plotter API
  Toggle navigation of Plotter API
  - EBSPlot
    Toggle navigation of EBSPlot
    - pyprocar.plotter.EBSPlot
      Toggle navigation of pyprocar.plotter.EBSPlot
      - __init__
      - draw_fermi
      - export_data
      - 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
    Toggle navigation of DosPlot
    - pyprocar.plotter.DOSPlot
      Toggle navigation of pyprocar.plotter.DOSPlot
      - __init__
      - draw_baseline
      - 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
    Toggle navigation of ProcarPlot
    - pyprocar.plotter.ProcarPlot
      Toggle navigation of pyprocar.plotter.ProcarPlot
- Scripts API
  Toggle navigation of Scripts API
  - bandgap
    Toggle navigation of bandgap
    - bandgap
  - bandsplot
    Toggle navigation of bandsplot
    - bandsplot
  - bandsdosplot
    Toggle navigation of bandsdosplot
    - bandsdosplot
  - cat
    Toggle navigation of cat
    - cat
  - dosplot
    Toggle navigation of dosplot
    - dosplot
  - fermi2D
    Toggle navigation of fermi2D
    - fermi2D
  - FermiHandler
    Toggle navigation of FermiHandler
    - pyprocar.scripts.FermiHandler
      Toggle navigation of pyprocar.scripts.FermiHandler
  - generate2dkmesh
    Toggle navigation of generate2dkmesh
    - generate2dkmesh
  - kpath
    Toggle navigation of kpath
    - kpath
  - reapir
    Toggle navigation of reapir
    - repair
- PyPoscar API
  Toggle navigation of PyPoscar API
  - Poscar
    Toggle navigation of Poscar
    - pyprocar.pyposcar.Poscar
      Toggle navigation of pyprocar.pyposcar.Poscar
      - __init__
      - add
      - load_from_data
      - parse
      - remove
      - sort
      - write
      - xyz
  - poscarUtils
    Toggle navigation of poscarUtils
    - pyprocar.pyposcar.poscar_modify
      Toggle navigation of pyprocar.pyposcar.poscar_modify
      - __init__
      - add
      - change_elements
      - pos_multiply
      - pos_sum
      - remove
      - scale_lattice
      - shift
      - write
    - pyprocar.pyposcar.poscar_supercell
      Toggle navigation of pyprocar.pyposcar.poscar_supercell
      - __init__
      - supercell
      - write
    - poscarDiff

Toggle table of contents sidebar

SiestaParser¶

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

pyprocar.io.siesta.SiestaParser(fdf_filepath)

pyprocar.io.siesta.SiestaParser

Copyright © 2020, Romero Group

Made with Sphinx and @pradyunsg's Furo