Fermi Surface 3D Configuration API

class pyprocar.cfg.fermi_surface_3d.FermiSurface3DConfig(plot_type: ~pyprocar.cfg.base.PlotType, custom_settings: ~typing.Dict[str, ~typing.Any] = <factory>, mode: ~pyprocar.cfg.fermi_surface_3d.FermiSurfaceMode = FermiSurfaceMode.PLAIN, property: ~pyprocar.cfg.fermi_surface_3d.FermiSurfaceProperty = FermiSurfaceProperty.FERMI_SPEED, background_color: str = 'white', plotter_offscreen: bool = False, plotter_camera_pos: ~typing.List[int] = <factory>, surface_cmap: str = 'jet', surface_color: str | None = None, surface_opacity: float = 1.0, surface_clim: ~typing.List[float] | None = None, surface_bands_colors: ~typing.List[str] = <factory>, spin_colors: ~typing.Tuple[str] | None = (None, None), arrow_size: int = 3, texture_cmap: str = 'jet', texture_color: str | None = None, texture_size: float = 0.1, texture_scale: bool = False, texture_opacity: float = 1.0, brillouin_zone_style: str = 'wireframe', brillouin_zone_line_width: float = 3.5, brillouin_zone_color: str = 'black', brillouin_zone_opacity: float = 1.0, add_axes: bool = True, x_axes_label: str = 'Kx', y_axes_label: str = 'Ky', z_axes_label: str = 'Kz', axes_label_color: str = 'black', axes_line_width: float = 6, add_scalar_bar: bool = True, scalar_bar_labels: int = 6, scalar_bar_italic: bool = False, scalar_bar_bold: bool = False, scalar_bar_title: str | None = None, scalar_bar_title_font_size: float | None = None, scalar_bar_label_font_size: float | None = None, scalar_bar_position_x: float = 0.4, scalar_bar_position_y: float = 0.01, scalar_bar_color: str = 'black', property_name: str = 'fermi_speed', fermi_tolerance: float = 0.1, extended_zone_directions: ~typing.List[~typing.List[int]] | None = None, supercell: ~typing.List[int] = <factory>, projection_accuracy: str = 'high', interpolation_factor: int = 1, max_distance: float = 0.2, cross_section_slice_linewidth: float = 5.0, cross_section_slice_show_area: bool = False, isoslider_title: str = 'Energy iso-value', isoslider_style: str = 'modern', isoslider_color: str = 'black', orbit_gif_n_points: int = 36, orbit_gif_step: float = 0.05, orbit_mp4_n_points: int = 36, orbit_mp4_step: float = 0.05)

Bases: BaseConfig

Configuration class for plotting 3D Fermi surfaces in different modes and styles.

Parameters:

• mode (FermiSurfaceMode, optional (default FermiSurfaceMode.PLAIN)) – Defines the mode of the Fermi surface representation. Options are: PLAIN, PARAMETRIC, and SPIN_TEXTURE.

• property (FermiSurfaceProperty, optional (default FermiSurfaceProperty.FERMI_SPEED))

Plot Appearance:

• background_color (str, optional (default ‘white’)) – Sets the background color of the plot.

• plotter_offscreen (bool, optional (default False)) – Determines whether the plotter renders offscreen.

• plotter_camera_pos (List[int], optional (default [1, 1, 1])) – Specifies the camera position for the plotter.

Surface Configuration:

• surface_cmap (str, optional (default ‘jet’)) – Defines the colormap for the surface plotting.

• surface_color (str, optional (default None)) – Specific color for the surface if not using a colormap.

• surface_opacity (float, optional (default 1.0)) – Sets the opacity level of the surface.

• surface_clim (List[float], optional (default None)) – Defines the color limits for the surface colormap.

• surface_bands_colors (List[str], optional (default [])) – List of colors for each band in the surface plot.

Spin Settings:

• spin_colors (Tuple[str], optional (None, None)) – List of colors for the spin texture lines.

• texture_cmap (str, optional) – Defines the colormap for texture mapping, default is “jet”.

• texture_color (Optional[str], optional) – Specific color for the texture if not using a colormap, default is None.

• texture_size (float, optional) – Size of the texture elements, default is 0.1.

• texture_scale (bool, optional) – Flag to determine if texture scaling is applied, default is False.

• texture_opacity (float, optional) – Opacity of the texture, default is 1.0.

• arrow_size (int, optional (default 3)) – Size of the arrows in the spin texture mode.

Axes and Labels:

• add_axes (bool, optional) – Flag to determine if axes are added to the plot, default is True.

• x_axes_label (str, optional) – Label for the x-axis, default is “Kx”.

• y_axes_label (str, optional) – Label for the y-axis, default is “Ky”.

• z_axes_label (str, optional) – Label for the z-axis, default is “Kz”.

• axes_label_color (str, optional) – Color of the axes labels, default is “black”.

• axes_line_width (float, optional) – Line width of the axes, default is 6.

Brillouin Zone Styling:

• brillouin_zone_style (str, optional (default “wireframe”)) – Defines the style of the Brillouin zone.

• brillouin_zone_line_width (float, optional (default 3.5)) – Sets the line width of the Brillouin zone lines.

• brillouin_zone_color (str, optional (default “black”)) – Specifies the color of the Brillouin zone lines.

• brillouin_zone_opacity (float, optional (default 1.0)) – Controls the opacity of the Brillouin zone lines.

Advanced Configurations:

• fermi_tolerance (float, optional) – The tolerance to search for bands around the Fermi energy, default is 0.1.

• extended_zone_directions (Optional[List[List[int]]], optional) – List of directions to extend the surface in, default is None.

• supercell (List[int], optional) – The supercell size to use for the Fermi surface, default is [1, 1, 1].

• projection_accuracy (str, optional) – The accuracy of the projections with options ‘high’ and ‘normal’, default is ‘high’.

• interpolation_factor (int, optional) – The interpolation factor to use for the Fermi surface, default is 1.

Advanced Configurations:

• fermi_tolerance (float, optional (default 0.1)) – The tolerance to search for bands around the fermi energy.

• extended_zone_directions (List[List[int]], optional (default None)) – List of directions to extend the surface in.

• supercell (List[int], optional (default [1, 1, 1])) – The supercell size to use for the Fermi surface.

• projection_accuracy (str, optional (default ‘high’)) – The accuracy of the projections. Options are ‘high’ and ‘normal’.

• interpolation_factor (int, optional (default 1)) – The interpolation factor to use for the Fermi surface.

• max_distance (float, optional (default 0.2)) – The maximum distance to keep points from the isosurface centers.

• Cross section Settings

• ———————-

• cross_section_slice_linewidth (float, optional (default 5.0)) – Line width for slices in cross-sectional views.

• cross_section_slice_show_area (bool, optional (default False)) – Flag to determine if the area under the cross-section should be shown.

Isoslider Settings:

• isoslider_title (str, optional (default ‘Energy iso-value’)) – Title for the iso-value slider in the interface.

• isoslider_style (str, optional (default ‘modern’)) – Style of the iso-value slider.

• isoslider_color (str, optional (default ‘black’)) – Color of the iso-value slider.

Miscellaneous:

• orbit_gif_n_points (int, optional) – Number of points to interpolate for creating orbit GIF animations, default is 36.

• orbit_gif_step (float, optional) – Step size between points in the orbit GIF animation, default is 0.05.

• orbit_mp4_n_points (int, optional) – Number of points to interpolate for creating orbit MP4 animations, default is 36.

• orbit_mp4_step (float, optional) – Step size between points in the orbit MP4 animation, default is 0.05.

Methods

__post_init__():

Post-initialization to set additional properties like plot_type.

Examples

To initialize a basic configuration with the default settings:

>>> config = FermiSurface3DConfig()

To customize the Fermi surface with a specific colormap and opacity:

>>> custom_config = FermiSurface3DConfig(surface_cmap='magma', surface_opacity=0.8)

add_axes: bool = True

add_scalar_bar: bool = True

arrow_size: int = 3

as_dict()

Returns a dictionary of the configuration settings.

axes_label_color: str = 'black'

axes_line_width: float = 6

background_color: str = 'white'

brillouin_zone_color: str = 'black'

brillouin_zone_line_width: float = 3.5

brillouin_zone_opacity: float = 1.0

brillouin_zone_style: str = 'wireframe'

cross_section_slice_linewidth: float = 5.0

cross_section_slice_show_area: bool = False

extended_zone_directions: List[List[int]] | None = None

fermi_tolerance: float = 0.1

interpolation_factor: int = 1

isoslider_color: str = 'black'

isoslider_style: str = 'modern'

isoslider_title: str = 'Energy iso-value'

max_distance: float = 0.2

mode: FermiSurfaceMode = 'plain'

orbit_gif_n_points: int = 36

orbit_gif_step: float = 0.05

orbit_mp4_n_points: int = 36

orbit_mp4_step: float = 0.05

plotter_camera_pos: List[int]

plotter_offscreen: bool = False

projection_accuracy: str = 'high'

property: FermiSurfaceProperty = 'fermi_speed'

property_name: str = 'fermi_speed'

scalar_bar_bold: bool = False

scalar_bar_color: str = 'black'

scalar_bar_italic: bool = False

scalar_bar_label_font_size: float | None = None

scalar_bar_labels: int = 6

scalar_bar_position_x: float = 0.4

scalar_bar_position_y: float = 0.01

scalar_bar_title: str | None = None

scalar_bar_title_font_size: float | None = None

spin_colors: Tuple[str] | None = (None, None)

supercell: List[int]

surface_bands_colors: List[str]

surface_clim: List[float] | None = None

surface_cmap: str = 'jet'

surface_color: str | None = None

surface_opacity: float = 1.0

texture_cmap: str = 'jet'

texture_color: str | None = None

texture_opacity: float = 1.0

texture_scale: bool = False

texture_size: float = 0.1

x_axes_label: str = 'Kx'

y_axes_label: str = 'Ky'

z_axes_label: str = 'Kz'

class pyprocar.cfg.fermi_surface_3d.FermiSurfaceMode(value)

Bases: Enum

An enumeration for defining the modes of Fermi surface representations.

Variables:

• PLAIN (str) – Represents the Fermi surface in a simple, where the colors are the different bands.

• PARAMETRIC (str) – Represents the Fermi surface in a parametric form, summing over the projections.

• SPIN_TEXTURE (str) – Enhances the Fermi surface representation with spin texture information

PARAMETRIC = 'parametric'

PLAIN = 'plain'

SPIN_TEXTURE = 'spin_texture'

class pyprocar.cfg.fermi_surface_3d.FermiSurfaceProperty(value)

Bases: Enum

An enumeration for defining the properties that can be visualized on the Fermi surface.

Variables:

• FERMI_SPEED (str) – Visualizes the scalar speed at which electrons travel at the Fermi level.

• FERMI_VELOCITY (str) – Visualizes the vector velocity of electrons moving at the Fermi level.

• HARMONIC_AVERAGE_EFFECTIVE_MASS (str) – Displays the harmonic average of the effective mass of electrons, reflecting the electron mobility.

FERMI_SPEED = 'fermi_speed'

FERMI_VELOCITY = 'fermi_velocity'

HARMONIC_AVERAGE_EFFECTIVE_MASS = 'harmonic_effective_mass'