from dataclasses import asdict, dataclass, field
from enum import Enum, auto
from typing import Any, Dict, List, Optional, Tuple
from pyprocar.cfg.base import BaseConfig, PlotType
[docs]
class FermiSurfaceMode(Enum):
"""
An enumeration for defining the modes of Fermi surface representations.
Attributes
----------
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
"""
PLAIN = "plain"
PARAMETRIC = "parametric"
SPIN_TEXTURE = "spin_texture"
[docs]
class FermiSurfaceProperty(Enum):
"""
An enumeration for defining the properties that can be visualized on the Fermi surface.
Attributes
----------
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.
AVG_INV_EFFECTIVE_MASS : str
Displays the average inverse effective mass of electrons, reflecting the electron mobility.
"""
FERMI_SPEED = "fermi_speed"
FERMI_VELOCITY = "fermi_velocity"
AVG_INV_EFFECTIVE_MASS = "avg_inv_effective_mass"
[docs]
@dataclass
class FermiSurface3DConfig(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)
"""
# Basic Plot Settings
mode: FermiSurfaceMode = FermiSurfaceMode.PLAIN
property: FermiSurfaceProperty = None
property_name: str = None
background_color: str = "white"
plotter_offscreen: bool = False
plotter_camera_pos: List[int] = field(default_factory=lambda: [1, 1, 1])
# Surface Appearance
surface_cmap: str = "jet" # Colormap for the surface
surface_color: Optional[str] = None # Specific color for the surface
surface_opacity: float = 1.0
surface_clim: Optional[List[float]] = None
surface_bands_colors: List[str] = field(default_factory=list)
# Spin Settings
spin_colors: Optional[Tuple[str]] = (None, None)
arrow_size: int = 3 # Size of arrows for spin texture
texture_cmap: str = "jet"
texture_color: Optional[str] = None
texture_size: float = 0.05
texture_scale: bool = False
texture_clim: Optional[List[float]] = None
texture_opacity: float = 1.0
# Brillouin Zone Styling
show_brillouin_zone: bool = True
brillouin_zone_style: str = "wireframe"
brillouin_zone_line_width: float = 3.5
brillouin_zone_color: str = "black"
brillouin_zone_opacity: float = 1.0
# Axes and Labels
show_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
# Scalar Bar Configurations
show_scalar_bar: bool = True
scalar_bar_config: dict = field(
default_factory=lambda: {
"italic": False,
"bold": False,
"title_font_size": 15,
"label_font_size": 10,
"width": 0.5,
"height": 0.05,
"position_x": 0.48,
"position_y": 0.02,
"color": "black",
}
)
# Advanced Configurations
fermi_tolerance: float = 0.1
extended_zone_directions: Optional[List[List[int]]] = None
supercell: List[int] = field(default_factory=lambda: [1, 1, 1])
projection_accuracy: str = "high"
interpolation_factor: int = 1
max_distance: float = 0.3
# Cross section Settings
cross_section_slice_linewidth: float = 5.0
cross_section_slice_show_area: bool = False
# Isoslider Settings
isoslider_title: str = "Energy iso-value"
isoslider_style: str = "modern"
isoslider_color: str = "black"
# Miscellaneous
save_gif_config: dict = field(
default_factory=lambda: {
"generate_orbital_path_kwargs": {"n_points": 36},
"open_gif_kwargs": {},
"orbit_on_path_kwargs": {"step": 0.05, "viewup": [0, 0, 1]},
}
)
save_mp4_config: dict = field(
default_factory=lambda: {
"generate_orbital_path_kwargs": {"n_points": 36},
"open_movie_kwargs": {},
"orbit_on_path_kwargs": {"step": 0.05, "viewup": [0, 0, 1]},
}
)
save_mesh_config: dict = field(
default_factory=lambda: {
"save_meshio_kwargs": {},
}
)
def __post_init__(self):
"""This method is immediately called after the object is initialized.
It is useful to validate the data and set default values.
"""
self.plot_type = PlotType.FERMI_SURFACE_3D
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def as_dict(self):
"""
Returns a dictionary of the configuration settings.
"""
return asdict(self)