quant-met 0.0.27__py3-none-any.whl → 0.1.1__py3-none-any.whl

quant_met/geometry/base_lattice.py

@@ -1,100 +0,0 @@
-# SPDX-FileCopyrightText: 2024 Tjark Sievers
-# SPDX-FileCopyrightText: 2025 Tjark Sievers
-#
-# SPDX-License-Identifier: MIT
-
-"""Base class for lattice geometries."""
-
-from abc import ABC, abstractmethod
-
-import numpy as np
-import numpy.typing as npt
-
-from quant_met.utils import generate_uniform_grid
-
-from .bz_path import generate_bz_path
-
-
-class BaseLattice(ABC):
-    """Base class for lattice geometries."""
-
-    @property
-    @abstractmethod
-    def lattice_constant(self) -> float:  # pragma: no cover
-        """Lattice constant."""
-        raise NotImplementedError
-
-    @property
-    @abstractmethod
-    def bz_corners(self) -> npt.NDArray[np.floating]:  # pragma: no cover
-        """Corners of the BZ."""
-        raise NotImplementedError
-
-    @property
-    @abstractmethod
-    def reciprocal_basis(
-        self,
-    ) -> tuple[npt.NDArray[np.floating], npt.NDArray[np.floating]]:  # pragma: no cover
-        """Reciprocal basis vectors."""
-        raise NotImplementedError
-
-    @property
-    @abstractmethod
-    def high_symmetry_points(
-        self,
-    ) -> tuple[tuple[npt.NDArray[np.floating], str], ...]:  # pragma: no cover
-        """Tuple of high symmetry points and names."""
-        raise NotImplementedError
-
-    def generate_bz_grid(self, ncols: int, nrows: int) -> npt.NDArray[np.floating]:
-        """Generate a grid in the BZ.
-
-        Parameters
-        ----------
-        ncols : int
-            Number of points in column.
-        nrows : int
-            Number of points in row.
-
-        Returns
-        -------
-        :class:`numpy.ndarray`
-            Array of grid points in the BZ.
-
-        """
-        return generate_uniform_grid(
-            ncols,
-            nrows,
-            self.reciprocal_basis[0],
-            self.reciprocal_basis[1],
-            origin=np.array([0, 0]),
-        )
-
-    def generate_high_symmetry_path(
-        self, number_of_points: int
-    ) -> tuple[
-        npt.NDArray[np.floating],
-        npt.NDArray[np.floating],
-        list[float],
-        list[str],
-    ]:
-        """Generate a path through high symmetry points.
-
-        Parameters
-        ----------
-        number_of_points: int
-            Number of point in the whole path.
-
-        Returns
-        -------
-        :class:`numpy.ndarray`
-            List of two-dimensional k points.
-        :class:`numpy.ndarray`
-            Path for plotting purposes: points between 0 and 1, with appropriate spacing.
-        list[float]
-            A list of ticks for the plotting path.
-        list[str]
-            A list of labels for the plotting path.
-
-        """
-        return generate_bz_path(list(self.high_symmetry_points), number_of_points=number_of_points)

quant_met/geometry/bz_path.py

@@ -1,90 +0,0 @@
-# SPDX-FileCopyrightText: 2024 Tjark Sievers
-# SPDX-FileCopyrightText: 2025 Tjark Sievers
-#
-# SPDX-License-Identifier: MIT
-
-"""Methods to generate paths through the BZ."""
-
-import numpy as np
-import numpy.typing as npt
-
-
-def _generate_part_of_path(
-    p_0: npt.NDArray[np.floating],
-    p_1: npt.NDArray[np.floating],
-    n: int,
-    length_whole_path: int,
-) -> npt.NDArray[np.floating]:
-    distance = np.linalg.norm(p_1 - p_0)
-    number_of_points = int(n * distance / length_whole_path) + 1
-
-    return np.vstack(
-        [
-            np.linspace(p_0[0], p_1[0], number_of_points),
-            np.linspace(p_0[1], p_1[1], number_of_points),
-        ]
-    ).T[:-1]
-
-
-def generate_bz_path(
-    points: list[tuple[npt.NDArray[np.floating], str]], number_of_points: int = 1000
-) -> tuple[
-    npt.NDArray[np.floating],
-    npt.NDArray[np.floating],
-    list[float],
-    list[str],
-]:
-    """Generate a path through high symmetry points.
-
-    Parameters
-    ----------
-    points : :class:`numpy.ndarray`
-        Test
-    number_of_points: int
-        Number of point in the whole path.
-
-    Returns
-    -------
-    :class:`numpy.ndarray`
-        List of two-dimensional k points.
-    :class:`numpy.ndarray`
-        Path for plotting purposes: points between 0 and 1, with appropriate spacing.
-    list[float]
-        A list of ticks for the plotting path.
-    list[str]
-        A list of labels for the plotting path.
-
-    """
-    n = number_of_points
-
-    cycle = [np.linalg.norm(points[i][0] - points[i + 1][0]) for i in range(len(points) - 1)]
-    cycle.append(np.linalg.norm(points[-1][0] - points[0][0]))
-
-    length_whole_path = np.sum(np.array([cycle]))
-
-    ticks = [0.0]
-    ticks.extend([np.sum(cycle[0 : i + 1]) / length_whole_path for i in range(len(cycle) - 1)])
-    ticks.append(1.0)
-    labels = [rf"${points[i][1]}$" for i in range(len(points))]
-    labels.append(rf"${points[0][1]}$")
-
-    whole_path_plot = np.concatenate(
-        [
-            np.linspace(
-                ticks[i],
-                ticks[i + 1],
-                num=int(n * cycle[i] / length_whole_path),
-                endpoint=False,
-            )
-            for i in range(len(ticks) - 1)
-        ]
-    )
-
-    points_path = [
-        _generate_part_of_path(points[i][0], points[i + 1][0], n, length_whole_path)
-        for i in range(len(points) - 1)
-    ]
-    points_path.append(_generate_part_of_path(points[-1][0], points[0][0], n, length_whole_path))
-    whole_path = np.concatenate(points_path)
-
-    return whole_path, whole_path_plot, ticks, labels

quant_met/geometry/graphene.py

@@ -1,48 +0,0 @@
-# SPDX-FileCopyrightText: 2024 Tjark Sievers
-# SPDX-FileCopyrightText: 2025 Tjark Sievers
-#
-# SPDX-License-Identifier: MIT
-
-"""Lattice geometry for Graphene."""
-
-import numpy as np
-import numpy.typing as npt
-
-from .base_lattice import BaseLattice
-
-
-class GrapheneLattice(BaseLattice):
-    """Lattice geometry for Graphene."""
-
-    def __init__(self, lattice_constant: float) -> None:
-        self._lattice_constant = lattice_constant
-        self._bz_corners = (
-            4
-            * np.pi
-            / (3 * self.lattice_constant)
-            * np.array([(np.cos(i * np.pi / 3), np.sin(i * np.pi / 3)) for i in range(6)])
-        )
-        self.Gamma = np.array([0, 0])
-        self.M = np.pi / self.lattice_constant * np.array([1, 1 / np.sqrt(3)])
-        self.K = 4 * np.pi / (3 * self.lattice_constant) * np.array([1, 0])
-        self._high_symmetry_points = ((self.M, "M"), (self.Gamma, r"\Gamma"), (self.K, "K"))
-        self._reciprocal_basis = (
-            2 * np.pi / self.lattice_constant * np.array([1, 1 / np.sqrt(3)]),
-            2 * np.pi / self.lattice_constant * np.array([1, -1 / np.sqrt(3)]),
-        )
-
-    @property
-    def lattice_constant(self) -> float:  # noqa: D102
-        return self._lattice_constant
-
-    @property
-    def bz_corners(self) -> npt.NDArray[np.floating]:  # noqa: D102
-        return self._bz_corners
-
-    @property
-    def reciprocal_basis(self) -> tuple[npt.NDArray[np.floating], npt.NDArray[np.floating]]:  # noqa: D102
-        return self._reciprocal_basis
-
-    @property
-    def high_symmetry_points(self) -> tuple[tuple[npt.NDArray[np.floating], str], ...]:  # noqa: D102
-        return self._high_symmetry_points

quant_met/geometry/square.py

@@ -1,47 +0,0 @@
-# SPDX-FileCopyrightText: 2024 Tjark Sievers
-# SPDX-FileCopyrightText: 2025 Tjark Sievers
-#
-# SPDX-License-Identifier: MIT
-
-"""Lattice geometry for Square Lattice."""
-
-import numpy as np
-import numpy.typing as npt
-
-from .base_lattice import BaseLattice
-
-
-class SquareLattice(BaseLattice):
-    """Lattice geometry for Square Lattice."""
-
-    def __init__(self, lattice_constant: float) -> None:
-        self._lattice_constant = lattice_constant
-        self._bz_corners = (
-            np.pi
-            / lattice_constant
-            * np.array([np.array([1, 1]), np.array([-1, 1]), np.array([1, -1]), np.array([-1, -1])])
-        )
-        self._reciprocal_basis = (
-            2 * np.pi / self.lattice_constant * np.array([1, 0]),
-            2 * np.pi / self.lattice_constant * np.array([0, 1]),
-        )
-        self.Gamma = np.array([0, 0])
-        self.M = np.pi / lattice_constant * np.array([1, 1])
-        self.X = np.pi / lattice_constant * np.array([1, 0])
-        self._high_symmetry_points = ((self.Gamma, r"\Gamma"), (self.M, "M"))
-
-    @property
-    def lattice_constant(self) -> float:  # noqa: D102
-        return self._lattice_constant
-
-    @property
-    def bz_corners(self) -> npt.NDArray[np.floating]:  # noqa: D102  # pragma: no cover
-        return self._bz_corners
-
-    @property
-    def reciprocal_basis(self) -> tuple[npt.NDArray[np.floating], npt.NDArray[np.floating]]:  # noqa: D102
-        return self._reciprocal_basis
-
-    @property
-    def high_symmetry_points(self) -> tuple[tuple[npt.NDArray[np.floating], str], ...]:  # noqa: D102
-        return self._high_symmetry_points

quant_met/mean_field/__init__.py

@@ -1,38 +0,0 @@
-# SPDX-FileCopyrightText: 2024 Tjark Sievers
-# SPDX-FileCopyrightText: 2025 Tjark Sievers
-#
-# SPDX-License-Identifier: MIT
-
-"""
-Mean field
-==========
-
-Submodules
-----------
-
-.. autosummary::
-    :toctree: generated/
-
-    hamiltonians
-
-
-Functions
----------
-
-.. autosummary::
-   :toctree: generated/
-
-   self_consistency_loop
-   search_crit_temp
-"""  # noqa: D205, D400
-
-from quant_met.mean_field import hamiltonians
-
-from .search_crit_temp import search_crit_temp
-from .self_consistency import self_consistency_loop
-
-__all__ = [
-    "hamiltonians",
-    "search_crit_temp",
-    "self_consistency_loop",
-]

quant_met/mean_field/_utils.py

@@ -1,17 +0,0 @@
-# SPDX-FileCopyrightText: 2024 Tjark Sievers
-# SPDX-FileCopyrightText: 2025 Tjark Sievers
-#
-# SPDX-License-Identifier: MIT
-
-from typing import Any
-
-import numpy as np
-import numpy.typing as npt
-
-
-def _check_valid_array(array_in: npt.NDArray[Any]) -> bool:
-    if np.isnan(array_in).any() or np.isinf(array_in).any():
-        msg = "k is NaN or Infinity"
-        raise ValueError(msg)
-
-    return True

quant_met/mean_field/hamiltonians/__init__.py

@@ -1,34 +0,0 @@
-# SPDX-FileCopyrightText: 2024 Tjark Sievers
-# SPDX-FileCopyrightText: 2025 Tjark Sievers
-#
-# SPDX-License-Identifier: MIT
-
-"""
-hamiltonians
-============
-
-Base
-
-.. autosummary::
-    :toctree: hamiltonians/
-
-    BaseHamiltonian
-
-.. autosummary::
-    :toctree: hamiltonians/
-
-    Graphene
-    DressedGraphene
-    OneBand
-    TwoBand
-    ThreeBand
-"""  # noqa: D205, D400
-
-from .base_hamiltonian import BaseHamiltonian
-from .dressed_graphene import DressedGraphene
-from .graphene import Graphene
-from .one_band_tight_binding import OneBand
-from .three_band_tight_binding import ThreeBand
-from .two_band_tight_binding import TwoBand
-
-__all__ = ["BaseHamiltonian", "DressedGraphene", "Graphene", "OneBand", "ThreeBand", "TwoBand"]