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

quant_met/mean_field/hamiltonians/base_hamiltonian.py

@@ -1,793 +0,0 @@
-# SPDX-FileCopyrightText: 2024 Tjark Sievers
-# SPDX-FileCopyrightText: 2025 Tjark Sievers
-#
-# SPDX-License-Identifier: MIT
-
-"""Provides the base class for Hamiltonians."""
-
-import pathlib
-from abc import ABC, abstractmethod
-from typing import Generic, Self, TypeVar
-
-import h5py
-import numpy as np
-import numpy.typing as npt
-import pandas as pd
-from numba import jit
-
-from quant_met.geometry import BaseLattice
-from quant_met.mean_field._utils import _check_valid_array
-from quant_met.parameters.hamiltonians import GenericParameters, HamiltonianParameters
-from quant_met.utils import fermi_dirac
-
-GenericHamiltonian = TypeVar("GenericHamiltonian", bound="BaseHamiltonian[HamiltonianParameters]")
-
-
-class BaseHamiltonian(Generic[GenericParameters], ABC):
-    """Base class for Hamiltonians.
-
-    This abstract class provides the essential framework for defining various
-    Hamiltonians used in solid-state physics. It includes methods for constructing
-    the Hamiltonian based on a set of parameters, calculating properties such as
-    energy bands, conducting derivatives, and diagonalizing the Hamiltonian to
-    obtain eigenstates and eigenvalues. Subclasses should implement methods to
-    provide specific Hamiltonian forms.
-
-    Parameters
-    ----------
-    parameters : :class:`quant_met.parameters.hamiltonians.GenericParameters`
-        An object containing the necessary parameters to define the Hamiltonian,
-        including lattice parameters, critical constants, and Hubbard interaction
-        strengths.
-
-    Attributes
-    ----------
-    name : str
-        Name or identifier of the Hamiltonian.
-    beta : float
-        Inverse temperature (related to thermal excitations).
-    q : :class:`numpy.ndarray`
-        A two-dimensional array defining a momentum offset, typically in
-        reciprocal space.
-    lattice : :class:`quant_met.geometry.BaseLattice`
-        The lattice structure in which the Hamiltonian is defined.
-    hubbard_int_orbital_basis : :class:`numpy.ndarray`
-        Interaction terms for Hubbard-type models represented in orbital basis.
-    number_of_bands : int
-        The total number of bands calculated based on the orbital basis provided.
-    delta_orbital_basis : :class:`numpy.ndarray`
-        An array initialized for the order parameter or pairing potentials.
-    """
-
-    def __init__(self, parameters: GenericParameters) -> None:
-        self.name = parameters.name
-        self.beta = parameters.beta
-        self.q = parameters.q if parameters.q is not None else np.zeros(2)
-
-        self.lattice = self.setup_lattice(parameters)
-        self.hubbard_int_orbital_basis = parameters.hubbard_int_orbital_basis
-        self.number_of_bands = len(self.hubbard_int_orbital_basis)
-        self.delta_orbital_basis = np.zeros(self.number_of_bands, dtype=np.complex128)
-
-    @abstractmethod
-    def setup_lattice(self, parameters: GenericParameters) -> BaseLattice:  # pragma: no cover
-        """Set up the lattice based on the provided parameters.
-
-        Parameters
-        ----------
-        parameters : GenericParameters
-            Input parameters containing necessary information for lattice construction.
-
-        Returns
-        -------
-        BaseLattice
-            An instance of a lattice object configured according to the input parameters.
-        """
-
-    @classmethod
-    @abstractmethod
-    def get_parameters_model(cls) -> type[GenericParameters]:  # pragma: no cover
-        """Return the specific parameters model for the subclass.
-
-        This method should provide the structure of parameters required by
-        subclasses to initialize the Hamiltonian.
-
-        Returns
-        -------
-        type
-            The parameters model class type specific to the Hamiltonian subclass.
-        """
-
-    @abstractmethod
-    def hamiltonian(
-        self, k: npt.NDArray[np.floating]
-    ) -> npt.NDArray[np.complexfloating]:  # pragma: no cover
-        """Return the normal state Hamiltonian.
-
-        Parameters
-        ----------
-        k : numpy.ndarray
-            List of k points in reciprocal space.
-
-        Returns
-        -------
-        class `numpy.ndarray`
-            The Hamiltonian matrix evaluated at the provided k points.
-        """
-
-    @abstractmethod
-    def hamiltonian_derivative(
-        self, k: npt.NDArray[np.floating], direction: str
-    ) -> npt.NDArray[np.complexfloating]:  # pragma: no cover
-        """Calculate the spatial derivative of the Hamiltonian.
-
-        Parameters
-        ----------
-        k : numpy.ndarray
-            List of k points in reciprocal space.
-        direction : str
-            Direction for the derivative, either 'x' or 'y'.
-
-        Returns
-        -------
-        :class: `numpy.ndarray`
-            The derivative of the Hamiltonian matrix in the specified direction.
-        """
-
-    def save(self, filename: pathlib.Path) -> None:
-        """Save the Hamiltonian configuration as an HDF5 file.
-
-        This method stores Hamiltonian parameters and the delta orbital basis in
-        a specified HDF5 file format for later retrieval.
-
-        Parameters
-        ----------
-        filename : class:`pathlib.Path`
-            The file path where the Hamiltonian will be saved. Must end with .hdf5.
-        """
-        with h5py.File(f"{filename.absolute()}", "w") as f:
-            f.create_dataset("delta", data=self.delta_orbital_basis)
-            for key, value in vars(self).items():
-                if key != "lattice":
-                    f.attrs[key.strip("_")] = value
-            f.attrs["lattice_constant"] = self.lattice.lattice_constant
-
-    @classmethod
-    def from_file(cls, filename: pathlib.Path) -> Self:
-        """Initialize a Hamiltonian from a previously saved HDF5 file.
-
-        This class method allows users to reconstruct a Hamiltonian object
-        from saved attributes and matrix configurations stored in an HDF5 file.
-
-        Parameters
-        ----------
-        filename : :class:`pathlib.Path`
-            The file path to the HDF5 file containing Hamiltonian data.
-
-        Returns
-        -------
-        class:`BaseHamiltonian[GenericParameters]`
-            An instance of the Hamiltonian initialized with data from the file.
-        """
-        with h5py.File(str(filename), "r") as f:
-            config_dict = dict(f.attrs.items())
-            config_dict["delta"] = f["delta"][()]
-
-        parameters_model = cls.get_parameters_model()
-        parameters = parameters_model.model_validate(config_dict)
-        return cls(parameters=parameters)
-
-    def bdg_hamiltonian(self, k: npt.NDArray[np.floating]) -> npt.NDArray[np.complexfloating]:
-        """Generate the Bogoliubov-de Gennes (BdG) Hamiltonian.
-
-        The BdG Hamiltonian incorporates pairing interactions and is used to
-        study superfluid and superconducting phases. This method constructs a
-        2x2 block Hamiltonian based on the normal state Hamiltonian and the
-        pairing terms.
-
-        Parameters
-        ----------
-        k : :class:`numpy.ndarray`
-            List of k points in reciprocal space.
-
-        Returns
-        -------
-        :class:`numpy.ndarray`
-            The BdG Hamiltonian matrix evaluated at the specified k points.
-        """
-        assert _check_valid_array(k)
-        if k.ndim == 1:
-            k = np.expand_dims(k, axis=0)
-
-        h = np.zeros(
-            (k.shape[0], 2 * self.number_of_bands, 2 * self.number_of_bands),
-            dtype=np.complex128,
-        )
-
-        h[:, 0 : self.number_of_bands, 0 : self.number_of_bands] = self.hamiltonian(k)
-        h[
-            :,
-            self.number_of_bands : 2 * self.number_of_bands,
-            self.number_of_bands : 2 * self.number_of_bands,
-        ] = -self.hamiltonian(self.q - k).conjugate()
-
-        for i in range(self.number_of_bands):
-            h[:, self.number_of_bands + i, i] = self.delta_orbital_basis[i]
-
-        h[:, 0 : self.number_of_bands, self.number_of_bands : self.number_of_bands * 2] = (
-            h[:, self.number_of_bands : self.number_of_bands * 2, 0 : self.number_of_bands]
-            .copy()
-            .conjugate()
-        )
-
-        return h.squeeze()
-
-    def bdg_hamiltonian_derivative(
-        self, k: npt.NDArray[np.floating], direction: str
-    ) -> npt.NDArray[np.complexfloating]:
-        """Calculate the derivative of the BdG Hamiltonian.
-
-        This method computes the spatial derivative of the Bogoliubov-de Gennes
-        Hamiltonian with respect to the specified direction.
-
-        Parameters
-        ----------
-        k : :class:`numpy.ndarray`
-            List of k points in reciprocal space.
-        direction : str
-            Direction for the derivative, either 'x' or 'y'.
-
-        Returns
-        -------
-        :class:`numpy.ndarray`
-            The derivative of the BdG Hamiltonian matrix in the specified direction.
-        """
-        assert _check_valid_array(k)
-        if k.ndim == 1:
-            k = np.expand_dims(k, axis=0)
-
-        h = np.zeros(
-            (k.shape[0], 2 * self.number_of_bands, 2 * self.number_of_bands),
-            dtype=np.complex128,
-        )
-
-        h[:, 0 : self.number_of_bands, 0 : self.number_of_bands] = self.hamiltonian_derivative(
-            k, direction
-        )
-        h[
-            :,
-            self.number_of_bands : 2 * self.number_of_bands,
-            self.number_of_bands : 2 * self.number_of_bands,
-        ] = -self.hamiltonian_derivative(-k, direction).conjugate()
-
-        return h.squeeze()
-
-    def diagonalize_nonint(
-        self, k: npt.NDArray[np.floating]
-    ) -> tuple[npt.NDArray[np.floating], npt.NDArray[np.floating]]:
-        """Diagonalizes the normal state Hamiltonian.
-
-        This method computes the eigenvalues and eigenvectors of the normal state
-        Hamiltonian for the given k points. It is essential for analyzing the
-        electronic properties and band structure of materials.
-
-        Parameters
-        ----------
-        k : :class:`numpy.ndarray`
-            List of k points in reciprocal space.
-
-        Returns
-        -------
-        tuple
-            - :class:`numpy.ndarray`: Eigenvalues of the normal state Hamiltonian.
-            - :class:`numpy.ndarray`: Eigenvectors (Bloch wavefunctions) corresponding to
-            the eigenvalues.
-        """
-        k_point_matrix = self.hamiltonian(k)
-        if k_point_matrix.ndim == 2:
-            k_point_matrix = np.expand_dims(k_point_matrix, axis=0)
-            k = np.expand_dims(k, axis=0)
-
-        bloch_wavefunctions = np.zeros(
-            (len(k), self.number_of_bands, self.number_of_bands),
-            dtype=complex,
-        )
-        band_energies = np.zeros((len(k), self.number_of_bands))
-
-        for i in range(len(k)):
-            band_energies[i], bloch_wavefunctions[i] = np.linalg.eigh(k_point_matrix[i])
-
-        return band_energies.squeeze(), bloch_wavefunctions.squeeze()
-
-    def diagonalize_bdg(
-        self,
-        k: npt.NDArray[np.floating],
-    ) -> tuple[npt.NDArray[np.floating], npt.NDArray[np.complexfloating]]:
-        """Diagonalizes the BdG Hamiltonian.
-
-        This method computes the eigenvalues and eigenvectors of the Bogoliubov-de
-        Gennes Hamiltonian, providing insight into the quasiparticle excitations in
-        superconducting states.
-
-        Parameters
-        ----------
-        k : :class:`numpy.ndarray`
-            List of k points in reciprocal space.
-
-        Returns
-        -------
-        tuple
-            - :class:`numpy.ndarray`: Eigenvalues of the BdG Hamiltonian.
-            - :class:`numpy.ndarray`: Eigenvectors corresponding to the eigenvalues of the
-              BdG Hamiltonian.
-        """
-        bdg_matrix = self.bdg_hamiltonian(k=k)
-        if bdg_matrix.ndim == 2:
-            bdg_matrix = np.expand_dims(bdg_matrix, axis=0)
-            k = np.expand_dims(k, axis=0)
-
-        bdg_wavefunctions = np.zeros(
-            (len(k), 2 * self.number_of_bands, 2 * self.number_of_bands),
-            dtype=np.complex128,
-        )
-        bdg_energies = np.zeros((len(k), 2 * self.number_of_bands))
-
-        for i in range(len(k)):
-            bdg_energies[i], bdg_wavefunctions[i] = np.linalg.eigh(bdg_matrix[i])
-
-        return bdg_energies.squeeze(), bdg_wavefunctions.squeeze()
-
-    def gap_equation(self, k: npt.NDArray[np.floating]) -> npt.NDArray[np.complexfloating]:
-        """Gap equation.
-
-        Parameters
-        ----------
-        k : :class:`numpy.ndarray`
-            k grid
-
-        Returns
-        -------
-        New delta
-        """
-        bdg_energies, bdg_wavefunctions = self.diagonalize_bdg(k=k)
-        delta = np.zeros(self.number_of_bands, dtype=np.complex128)
-        return self.gap_equation_loop(
-            bdg_energies, bdg_wavefunctions, delta, self.beta, self.hubbard_int_orbital_basis, k
-        )
-
-    @staticmethod
-    @jit
-    def gap_equation_loop(
-        bdg_energies: npt.NDArray[np.float64],
-        bdg_wavefunctions: npt.NDArray[np.complex128],
-        delta: npt.NDArray[np.complex128],
-        beta: float,
-        hubbard_int_orbital_basis: npt.NDArray[np.float64],
-        k: npt.NDArray[np.floating],
-    ) -> npt.NDArray[np.complexfloating]:
-        """Calculate the gap equation.
-
-        The gap equation determines the order parameter for superconductivity by
-        relating the pairings to the spectral properties of the BdG Hamiltonian.
-
-        Parameters
-        ----------
-        bdg_energies : :class:`numpy.ndarray`
-            BdG energies
-        bdg_wavefunctions : :class:`numpy.ndarray`
-            BdG wavefunctions
-        delta : :class:`numpy.ndarray`
-            Delta
-        beta : :class:`float`
-            Beta
-        hubbard_int_orbital_basis : :class:`numpy.ndarray`
-            Hubard interaction in orbital basis
-        k : :class:`numpy.ndarray`
-            List of k points in reciprocal space.
-
-        Returns
-        -------
-        :class:`numpy.ndarray`
-            New pairing gap in orbital basis, adjusted to remove global phase.
-        """
-        number_of_bands = len(delta)
-        for i in range(number_of_bands):
-            sum_tmp = 0
-            for j in range(2 * number_of_bands):
-                for k_index in range(len(k)):
-                    sum_tmp += (
-                        np.conjugate(bdg_wavefunctions[k_index, i, j])
-                        * bdg_wavefunctions[k_index, i + number_of_bands, j]
-                        * fermi_dirac(bdg_energies[k_index, j].item(), beta)
-                    )
-            delta[i] = (-hubbard_int_orbital_basis[i] * sum_tmp / len(k)).conjugate()
-
-        delta_without_phase: npt.NDArray[np.complexfloating] = delta * np.exp(
-            -1j * np.angle(delta[np.argmax(np.abs(delta))])
-        )
-        return delta_without_phase
-
-    def calculate_bandstructure(
-        self,
-        k: npt.NDArray[np.floating],
-        overlaps: tuple[npt.NDArray[np.floating], npt.NDArray[np.floating]] | None = None,
-    ) -> pd.DataFrame:
-        """Calculate the band structure.
-
-        This method computes the energy bands of the system by diagonalizing
-        the normal state Hamiltonian over the provided k points. It can also
-        calculate overlaps with provided wavefunctions if available.
-
-        Parameters
-        ----------
-        k : :class:`numpy.ndarray`
-            List of k points in reciprocal space.
-        overlaps : tuple(:class:`numpy.ndarray`, :class:`numpy.ndarray`), optional
-            A tuple containing two sets of wavefunctions for overlap calculations.
-
-        Returns
-        -------
-        `pandas.DataFrame`
-            A DataFrame containing the calculated band energies with optional
-            overlap information.
-        """
-        results = pd.DataFrame(
-            index=range(len(k)),
-            dtype=float,
-        )
-        energies, wavefunctions = self.diagonalize_nonint(k)
-
-        for i, (energy_k, wavefunction_k) in enumerate(zip(energies, wavefunctions, strict=False)):
-            if np.ndim(energy_k) == 0:
-                results.loc[i, "band"] = energy_k
-            else:
-                for band_index in range(self.number_of_bands):
-                    results.loc[i, f"band_{band_index}"] = energy_k[band_index]  # type: ignore[index]
-
-                    if overlaps is not None:
-                        results.loc[i, f"wx_{band_index}"] = (
-                            np.abs(np.dot(wavefunction_k[:, band_index], overlaps[0])) ** 2  # type: ignore[index]
-                            - np.abs(np.dot(wavefunction_k[:, band_index], overlaps[1])) ** 2  # type: ignore[index]
-                        )
-
-        return results
-
-    def calculate_density_of_states(
-        self,
-        k: npt.NDArray[np.floating],
-    ) -> tuple[npt.NDArray[np.floating], npt.NDArray[np.floating]]:
-        """Calculate the density of states (DOS).
-
-        This method computes the density of states by evaluating the eigenvalues
-        of the BdG Hamiltonian over a specified energy range. The DOS provides
-        insights into the allowed energy levels of the system.
-
-        Parameters
-        ----------
-        k : :class:`numpy.ndarray`
-            List of k points in reciprocal space.
-
-        Returns
-        -------
-        tuple
-            - numpy.ndarray: Energy levels over which the density of states is calculated.
-            - numpy.ndarray: The density of states corresponding to each energy level.
-        """
-        bands, _ = self.diagonalize_bdg(k=k)
-        gap_fraction = 10
-        energies = np.concatenate(
-            [
-                np.linspace(
-                    start=np.min(bands),
-                    stop=-gap_fraction * np.max(np.abs(self.delta_orbital_basis)),
-                    num=100,
-                ),
-                np.linspace(
-                    start=-gap_fraction * np.max(np.abs(self.delta_orbital_basis)),
-                    stop=gap_fraction * np.max(np.abs(self.delta_orbital_basis)),
-                    num=200,
-                ),
-                np.linspace(
-                    start=gap_fraction * np.max(np.abs(self.delta_orbital_basis)),
-                    stop=np.max(bands),
-                    num=100,
-                ),
-            ]
-        )
-        density_of_states = np.zeros(shape=energies.shape, dtype=np.float64)
-
-        for i, energy in enumerate(energies):
-            density_of_states[i] = np.sum(
-                _gaussian(x=(energy - bands.flatten()), sigma=0.01)
-            ) / len(k)
-        return energies, density_of_states
-
-    def calculate_spectral_gap(self, k: npt.NDArray[np.floating]) -> float:
-        """Calculate the spectral gap.
-
-        This method evaluates the spectral gap of the system by examining the
-        density of states. It identifies the range of energy where there are no
-        states and thus determines the energy difference between the highest
-        occupied and lowest unoccupied states.
-
-        Parameters
-        ----------
-        k : :class:`numpy.ndarray`
-            List of k points in reciprocal space.
-
-        Returns
-        -------
-        float
-            The calculated spectral gap.
-        """
-        energies, density_of_states = self.calculate_density_of_states(k=k)
-
-        coherence_peaks = np.where(
-            np.isclose(density_of_states, np.max(density_of_states), rtol=1e-2)
-        )[0]
-
-        gap_region = density_of_states[coherence_peaks[0] : coherence_peaks[-1] + 1] / np.max(
-            density_of_states
-        )
-        energies_gap_region = energies[coherence_peaks[0] : coherence_peaks[-1] + 1]
-        zero_indeces = np.where(gap_region <= 1e-6)[0]
-        if len(zero_indeces) == 0:
-            gap = 0
-        else:
-            gap = (
-                energies_gap_region[zero_indeces[-1]] - energies_gap_region[zero_indeces[0]]
-            ).item()
-
-        return gap
-
-    def calculate_free_energy(self, k: npt.NDArray[np.floating]) -> float:
-        """Calculate the free energy for the Hamiltonian.
-
-        Parameters
-        ----------
-        k
-
-        Returns
-        -------
-        free_energy
-
-        """
-        number_k_points = len(k)
-        bdg_energies, _ = self.diagonalize_bdg(k)
-        integral: float = 0
-
-        k_array = (
-            1
-            / self.beta
-            * np.array(
-                [
-                    np.sum(np.log(1 + np.exp(-self.beta * bdg_energies[k_index])))
-                    for k_index in range(number_k_points)
-                ]
-            )
-        )
-
-        integral += -np.sum(k_array, axis=-1) / number_k_points + 0.5 * np.sum(
-            np.power(np.abs(self.delta_orbital_basis), 2) / self.hubbard_int_orbital_basis
-        )
-
-        return integral
-
-    def calculate_current_density(self, k: npt.NDArray[np.floating]) -> npt.NDArray[np.floating]:
-        """Calculate the current density.
-
-        Parameters
-        ----------
-        k
-
-        Returns
-        -------
-        current_density
-
-        """
-        bdg_energies, bdg_wavefunctions = self.diagonalize_bdg(k=k)
-        h_der_x = self.hamiltonian_derivative(k=k, direction="x")
-        h_der_y = self.hamiltonian_derivative(k=k, direction="y")
-
-        current = np.zeros(2, dtype=np.complex128)
-
-        matrix_x = np.zeros((3, 3), dtype=np.complex128)
-        matrix_y = np.zeros((3, 3), dtype=np.complex128)
-
-        for k_index in range(len(k)):
-            for i in range(self.number_of_bands):
-                for j in range(self.number_of_bands):
-                    for n in range(2 * self.number_of_bands):
-                        matrix_x[i, j] += (
-                            h_der_x[k_index, i, j]
-                            * np.conjugate(bdg_wavefunctions[k_index, i, n])
-                            * bdg_wavefunctions[k_index, j, n]
-                            * fermi_dirac(bdg_energies[k_index, n].item(), self.beta)
-                        )
-                        matrix_y[i, j] += (
-                            h_der_y[k_index, i, j]
-                            * np.conjugate(bdg_wavefunctions[k_index, i, n])
-                            * bdg_wavefunctions[k_index, j, n]
-                            * fermi_dirac(bdg_energies[k_index, n].item(), self.beta)
-                        )
-
-        current[0] = np.sum(matrix_x, axis=None)
-        current[1] = np.sum(matrix_y, axis=None)
-        assert np.allclose(np.imag(current), 0, atol=1e-12)
-
-        return (2 * np.real(current)) / len(k)
-
-    def calculate_superfluid_weight(
-        self,
-        k: npt.NDArray[np.floating],
-    ) -> tuple[npt.NDArray[np.complexfloating], npt.NDArray[np.complexfloating]]:
-        """Calculate the superfluid weight.
-
-        Parameters
-        ----------
-        h : :class:`~quant_met.mean_field.Hamiltonian`
-        Hamiltonian.
-        k : :class:`numpy.ndarray`
-        List of k points.
-
-        Returns
-        -------
-        :class:`numpy.ndarray`
-        Conventional contribution to the superfluid weight.
-        :class:`numpy.ndarray`
-        Geometric contribution to the superfluid weight.
-
-        """
-        s_weight_conv = np.zeros(shape=(2, 2), dtype=np.complex128)
-        s_weight_geom = np.zeros(shape=(2, 2), dtype=np.complex128)
-
-        c_mnpq_cache = {}
-
-        for i, direction_1 in enumerate(["x", "y"]):
-            for j, direction_2 in enumerate(["x", "y"]):
-                for k_point in k:
-                    k_tuple = tuple(k_point)
-
-                    if k_tuple not in c_mnpq_cache:
-                        c_mnpq_cache[k_tuple] = self._c_factor(k_point)
-                    c_mnpq = c_mnpq_cache[k_tuple]
-
-                    j_up = self._current_operator(direction_1, k_point)
-                    j_down = self._current_operator(direction_2, -k_point)
-
-                    for m in range(self.number_of_bands):
-                        for n in range(self.number_of_bands):
-                            for p in range(self.number_of_bands):
-                                for q in range(self.number_of_bands):
-                                    s_weight = c_mnpq[m, n, p, q] * j_up[m, n] * j_down[q, p]
-                                    if m == n and p == q:
-                                        s_weight_conv[i, j] += s_weight
-                                    else:
-                                        s_weight_geom[i, j] += s_weight
-
-        return s_weight_conv, s_weight_geom
-
-    def _current_operator(
-        self, direction: str, k: npt.NDArray[np.floating]
-    ) -> npt.NDArray[np.complexfloating]:
-        j = np.zeros(shape=(self.number_of_bands, self.number_of_bands), dtype=np.complex128)
-
-        _, bloch = self.diagonalize_nonint(k=k)
-
-        for m in range(self.number_of_bands):
-            for n in range(self.number_of_bands):
-                j[m, n] = (
-                    bloch[:, m].conjugate()
-                    @ self.hamiltonian_derivative(direction=direction, k=k)
-                    @ bloch[:, n]
-                )
-
-        return j
-
-    def _c_factor(self, k: npt.NDArray[np.floating]) -> npt.NDArray[np.complexfloating]:
-        bdg_energies, bdg_functions = self.diagonalize_bdg(k)
-        c_mnpq = np.zeros(
-            shape=(
-                self.number_of_bands,
-                self.number_of_bands,
-                self.number_of_bands,
-                self.number_of_bands,
-            ),
-            dtype=np.complex128,
-        )
-
-        for m in range(self.number_of_bands):
-            for n in range(self.number_of_bands):
-                for p in range(self.number_of_bands):
-                    for q in range(self.number_of_bands):
-                        c_tmp: float = 0
-                        for i in range(2 * self.number_of_bands):
-                            for j in range(2 * self.number_of_bands):
-                                if bdg_energies[i] != bdg_energies[j]:
-                                    c_tmp += (
-                                        fermi_dirac(bdg_energies[i], self.beta)
-                                        - fermi_dirac(bdg_energies[j], self.beta)
-                                    ) / (bdg_energies[i] - bdg_energies[j])
-                                else:
-                                    c_tmp -= _fermi_dirac_derivative()
-
-                                c_tmp *= (
-                                    bdg_functions[i, m].conjugate()
-                                    * bdg_functions[j, n]
-                                    * bdg_functions[j, p].conjugate()
-                                    * bdg_functions[i, q]
-                                )
-
-                        c_mnpq[m, n, p, q] = 2 * c_tmp
-
-        return c_mnpq
-
-    def calculate_quantum_metric(
-        self, k: npt.NDArray[np.floating], bands: list[int]
-    ) -> npt.NDArray[np.floating]:
-        """Calculate the quantum metric (geometric tensor) for specified bands.
-
-        This function computes the quantum geometric tensor associated with
-        the specified bands of a given Hamiltonian over a grid of k-points.
-        The output is a 2x2 matrix representing the quantum metric.
-
-        Parameters
-        ----------
-        h : BaseHamiltonian
-            Hamiltonian object used to compute Bloch states and their derivatives.
-        k : numpy.ndarray
-            Array of k points in the Brillouin zone.
-        bands : list of int
-            Indices of the bands for which the quantum metric is to be calculated.
-
-        Returns
-        -------
-        :class:`numpy.ndarray`
-            A 2x2 matrix representing the quantum metric.
-
-        Raises
-        ------
-        ValueError
-            If `bands` contains invalid indices or `k_grid` is empty.
-        """
-        energies, bloch = self.diagonalize_nonint(k)
-
-        number_k_points = len(k)
-
-        quantum_geom_tensor = np.zeros(shape=(2, 2), dtype=np.complex128)
-
-        for band in bands:
-            for i, direction_1 in enumerate(["x", "y"]):
-                h_derivative_direction_1 = self.hamiltonian_derivative(k=k, direction=direction_1)
-                for j, direction_2 in enumerate(["x", "y"]):
-                    h_derivative_direction_2 = self.hamiltonian_derivative(
-                        k=k, direction=direction_2
-                    )
-                    for k_index in range(len(k)):
-                        for n in [m for m in range(self.number_of_bands) if m != band]:
-                            quantum_geom_tensor[i, j] += (
-                                (
-                                    bloch[k_index][:, band].conjugate()
-                                    @ h_derivative_direction_1[k_index]
-                                    @ bloch[k_index][:, n]
-                                )
-                                * (
-                                    bloch[k_index][:, n].conjugate()
-                                    @ h_derivative_direction_2[k_index]
-                                    @ bloch[k_index][:, band]
-                                )
-                                / (energies[k_index][band] - energies[k_index][n]) ** 2
-                            )
-
-        return np.real(quantum_geom_tensor) / number_k_points
-
-
-def _fermi_dirac_derivative() -> float:
-    return 0
-
-
-def _gaussian(x: npt.NDArray[np.floating], sigma: float) -> npt.NDArray[np.floating]:
-    gaussian: npt.NDArray[np.floating] = np.exp(-(x**2) / (2 * sigma**2)) / np.sqrt(
-        2 * np.pi * sigma**2
-    )
-    return gaussian