Source code for grogupy.physics.contour

# Copyright (c) [2024-2025] [Laszlo Oroszlany, Daniel Pozsar]
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"""contour

_extended_summary_
"""

import copy
from typing import Union

import numpy as np
from numpy.typing import NDArray

from .._core.core import make_contour
from ..batch.timing import DefaultTimer
from .utilities import automatic_emin


[docs] class Contour: """This class contains and creates the data of the energy contour for the integration. If the ``emin`` argument is not given the ``eigfile`` argument must be given to automatically set the energy minimum of the system. Parameters ---------- eset : int Number of energy samples on the contour esetp : float A parameters that changes the shape of the sampling emin : Union[float, None] The lower bound of the integral. When it is `None` it is automatically set emax : Union[float, None], optional The upper bound of the integral, by default 0 emin_shift : float It is added to the emin value, by default -5 emax_shift : float It is added to the emax value, by default 0 eigfile : Union[str, None] Either the path to the siesta .EIG or the .fdf file Examples -------- Creating a Contour instance from the minimal amount of information. >>> contour = Contour(eset=600, esetp=1000, emin=-20) >>> print(contour) <grogupy.Contour emin=-25, emax=0, eset=600, esetp=1000> Or create it with the automatic emin finder. >>> contour = Contour(eset=600, esetp=1000, emin=None, eigfile="/Users/danielpozsar/Downloads/Fe3GeTe2/Fe3GeTe2.fdf") >>> print(contour) <grogupy.Contour emin=-17.80687896, emax=0, eset=600, esetp=1000> Methods ------- to_dict() : Returns the instance data as a dictionary. copy() : Return a copy of this Contour Attributes ---------- samples: NDArray The samples along the contour weights: NDArray The weights of the corresponding samples times: grogupy.batch.timing.DefaultTimer It contains and measures runtime """ def __init__( self, eset: int, esetp: float, emin: Union[float, None] = None, emax: Union[float, None] = 0, emin_shift: float = -5, emax_shift: float = 0, eigfile: Union[str, None] = None, ) -> None: """This functions sets up the energy integral. If the ``emin`` argument is not given the ``eigfile`` argument must be given to automatically set the energy minimum of the system. Parameters ---------- eset : int Number of energy samples on the contour esetp : float A parameters that changes the shape of the sampling emin : Union[float, None] The lower bound of the integral. When it is `None` it is automatically set emax : Union[float, None], optional The upper bound of the integral, by default 0 emin_shift : float It is added to the emin value, by default -5 emax_shift : float It is added to the emax value, by default 0 eigfile : Union[str, None] Either the path to the siesta .EIG or the .fdf file """ self.times: DefaultTimer = DefaultTimer() self.__automatic_emin: bool = False self._eigfile = eigfile self._emin: float = emin if self._emin is None: self._emin = automatic_emin(eigfile) self.__automatic_emin = True self._emax: float = emax self._emin += emin_shift self._emax += emax_shift self._eset: int = eset self._esetp: float = esetp self.samples: Union[NDArray, None] = None self.weights: Union[NDArray, None] = None self.__make_contour() self.times.measure("setup", restart=True) def __getstate__(self): state = self.__dict__.copy() state["times"] = state["times"].__getstate__() return state def __setstate__(self, state): times = object.__new__(DefaultTimer) times.__setstate__(state["times"]) state["times"] = times self.__dict__ = state def __repr__(self) -> str: """String representation of the instance.""" out = f"<grogupy.Contour emin={self.emin}, emax={self.emax}, eset={self.eset}, esetp={self.esetp}>" return out def __eq__(self, value): if isinstance(value, Contour): if ( self.times == value.times and self.__automatic_emin == value.__automatic_emin and self._eigfile == value._eigfile and self._emin == value._emin and self._emax == value._emax and self._eset == value._eset and self._esetp == value._esetp and np.allclose(self.samples, value.samples) and np.allclose(self.weights, value.weights) ): return True return False return False @property def automatic_emin(self) -> bool: return self.__automatic_emin @property def emin(self) -> float: """Bottom of the contour integral.""" return self._emin @property def emax(self) -> float: """Top of the contour integral.""" return self._emax @property def eset(self) -> int: """Number of samples along the contour.""" return self._eset @property def esetp(self) -> float: """Assymmetry parameter of the contour generation.""" return self._esetp @emin.setter def emin(self, value: float) -> None: self._emin = value self.__make_contour() @emax.setter def emax(self, value: float) -> None: self._emax = value self.__make_contour() @eset.setter def eset(self, value: int) -> None: self._eset = value self.__make_contour() @esetp.setter def esetp(self, value: float) -> None: self._esetp = value self.__make_contour() def __make_contour(self) -> None: """It calculates the samples and weights. It calculates the samples and weights based on the instance attributes and dumps them to the instance attributes `samples` and `weights`. """ ze, we = make_contour(self.emin, self.emax, self.eset, self.esetp) self.samples: NDArray = ze self.weights: NDArray = we
[docs] def copy(self): """Returns the deepcopy of the instance. Returns ------- Contour The copied instance. """ return copy.deepcopy(self)
def plot(self): """You have to load grogupy.viz first.""" raise Exception("Missing visualization libraries.")
if __name__ == "__main__": pass