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PyProcar 6.1.9 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 plotting Options
band structure 2d plotting Options
dos plotting Options
unfold plotting Options
fermi surface 3d plotting Options
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__
calculate_scalar_gradient
calculate_scalar_integral
create_nd_mesh
create_scaler_mesh
create_vector_mesh
ebs_ipr
ebs_ipr_atom
ebs_sum
fix_collinear_spin
ibz2fbz
interpolate_mesh_grid
mesh_to_array
plot_kpoints
ravel_array
unfold
update_weights
bands_gradient
bands_gradient_mesh
bands_hessian
bands_hessian_mesh
bands_mesh
fermi_speed
fermi_speed_mesh
fermi_velocity
fermi_velocity_mesh
harmonic_average_effective_mass
harmonic_average_effective_mass_mesh
index_mesh
is_non_collinear
kpoints_cartesian
kpoints_cartesian_mesh
kpoints_mesh
kpoints_reduced
n_kx
n_ky
n_kz
natoms
nbands
nkpoints
norbitals
nprincipals
nspins
projected_mesh
projected_phase_mesh
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__
getKpointLabels
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
update_config
DosPlot
pyprocar.plotter.DOSPlot
__init__
draw_fermi
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
pyprocar.io.vasp.Poscar
__init__
__init__
#
Poscar.
__init__
(
filename
:
str
|
Path
=
'POSCAR'
,
rotations
=
None
)
[source]
#
On this page
Poscar.__init__()
Show Source