quant-met 0.0.20__py3-none-any.whl → 0.0.22__py3-none-any.whl

quant_met/mean_field/__init__.py

@@ -29,13 +29,11 @@ Functions
 
 from quant_met.mean_field import hamiltonians
 
-from .quantum_metric import quantum_metric
 from .search_crit_temp import search_crit_temp
 from .self_consistency import self_consistency_loop
 
 __all__ = [
     "hamiltonians",
-    "quantum_metric",
     "search_crit_temp",
     "self_consistency_loop",
 ]

quant_met/mean_field/hamiltonians/base_hamiltonian.py

@@ -714,13 +714,72 @@ class BaseHamiltonian(Generic[GenericParameters], ABC):
                                     bdg_functions[i, m].conjugate()
                                     * bdg_functions[j, n]
                                     * bdg_functions[j, p].conjugate()
-                                    * bdg_functions[i, q].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

{quant_met-0.0.20.dist-info → quant_met-0.0.22.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: quant-met
-Version: 0.0.20
+Version: 0.0.22
 Summary: Calculate superconductivity in flat-band systems.
 Author-email: Tjark Sievers <tsievers@physnet.uni-hamburg.de>
 License-File: LICENSE.txt

{quant_met-0.0.20.dist-info → quant_met-0.0.22.dist-info}/RECORD

@@ -14,13 +14,12 @@ quant_met/geometry/base_lattice.py,sha256=OJNDMyzJB-0hK1BLgF-SV4jUYfOSUksIv1XG1b
 quant_met/geometry/bz_path.py,sha256=vwN5RxyrgFkHTSqm_6cWuOigICgxa-FX5NZ7SkgKScw,2503
 quant_met/geometry/graphene.py,sha256=ZLE55wV1E-jRCkGxW66pca2y5VWaNtMmXiXi-HB6bgs,1627
 quant_met/geometry/square.py,sha256=17XZH79lK9TeeDtXiBBa8rd2d9kv5yt2S9F6te0YZPU,1565
-quant_met/mean_field/__init__.py,sha256=dO7ATRQyes96tr2WMvmPPqr_S90WL2RCHquRdXWaSjU,662
+quant_met/mean_field/__init__.py,sha256=Unweog9Tst1NxUMQ4X1OYiUQtyxI2ho-OQoCaekoMFk,597
 quant_met/mean_field/_utils.py,sha256=7hr0DDSdIqjft5Jjluvbw_HGoNLWgYJTxyuPJJvhBnc,356
-quant_met/mean_field/quantum_metric.py,sha256=aiZLdUsWmoBLunv-aJr_BCQVfhD7t0GHbeYrT60s3cI,2583
 quant_met/mean_field/search_crit_temp.py,sha256=Z9te3O7zsyBGLRrPjmNA85vxHOfBfIQ7svdDVFEJedg,8782
 quant_met/mean_field/self_consistency.py,sha256=YY_zhCurxOK3RLkK-Hglfkx33uhsvqpoAKOP4FuPdfo,3371
 quant_met/mean_field/hamiltonians/__init__.py,sha256=r-8TaLqRnRbAro-TMIyxzCCZHwVqyKrausODpQJb2tw,681
-quant_met/mean_field/hamiltonians/base_hamiltonian.py,sha256=5Dtka_WJKj1lh-Ty36Z4GENSkbwWwsJxn_yljSI4cJw,26880
+quant_met/mean_field/hamiltonians/base_hamiltonian.py,sha256=xoSpPy5qUXN3jCB6M6mh9oshDPLFfw8kbWBo1VsGGUw,29371
 quant_met/mean_field/hamiltonians/dressed_graphene.py,sha256=Q5LiA3rgK88ZZV1V7JflgjlkEpve7uNZFzFCIoQND-w,4048
 quant_met/mean_field/hamiltonians/graphene.py,sha256=sa3H8jVq9Fkc_qcz5gJTCMgN8YD3N18JWLRBImhLyxo,3276
 quant_met/mean_field/hamiltonians/one_band_tight_binding.py,sha256=DZXaD95yWv1VZSMqgxkqEZv3PGihNGy7PuqupnN75ew,2512
@@ -31,8 +30,8 @@ quant_met/parameters/hamiltonians.py,sha256=PiWVV-miCdT4Z9GWloDVvIU_1QpRHHV-zVOg
 quant_met/parameters/main.py,sha256=QP7Z24-QePMcy6txujqxbx5ztQTdC67m6elNsJtGtXQ,2325
 quant_met/plotting/__init__.py,sha256=VypHrLAGmCiQaQggGh5Cs4EF4YAjRiETddf_7mOX9MQ,544
 quant_met/plotting/plotting.py,sha256=4ZYclWJH3hlE8S7b7bL_JJlP3CKaCGcVzdIsqolCAaM,6592
-quant_met-0.0.20.dist-info/METADATA,sha256=ngtl5LaLCHQ0j2en5vFuMxNlpk7YHbkcQ6LeF_H7c6Y,1978
-quant_met-0.0.20.dist-info/WHEEL,sha256=qtCwoSJWgHk21S1Kb4ihdzI2rlJ1ZKaIurTj_ngOhyQ,87
-quant_met-0.0.20.dist-info/entry_points.txt,sha256=1Al3Kt-cMeQxwMp84ZSNL0qFwlbOVBu1o8A19MH8lEU,48
-quant_met-0.0.20.dist-info/licenses/LICENSE.txt,sha256=QO_duPQihSJlaxSLxPAXo52X3esROP5wBkhxqBd1Z4E,1104
-quant_met-0.0.20.dist-info/RECORD,,
+quant_met-0.0.22.dist-info/METADATA,sha256=ELPjCoeSLhAy0iwhHCkW0cD3eMSFOQHuTB1J8UsuuJI,1978
+quant_met-0.0.22.dist-info/WHEEL,sha256=qtCwoSJWgHk21S1Kb4ihdzI2rlJ1ZKaIurTj_ngOhyQ,87
+quant_met-0.0.22.dist-info/entry_points.txt,sha256=1Al3Kt-cMeQxwMp84ZSNL0qFwlbOVBu1o8A19MH8lEU,48
+quant_met-0.0.22.dist-info/licenses/LICENSE.txt,sha256=QO_duPQihSJlaxSLxPAXo52X3esROP5wBkhxqBd1Z4E,1104
+quant_met-0.0.22.dist-info/RECORD,,

quant_met/mean_field/quantum_metric.py

@@ -1,69 +0,0 @@
-# SPDX-FileCopyrightText: 2024 Tjark Sievers
-#
-# SPDX-License-Identifier: MIT
-
-"""Functions to calculate the quantum metric."""
-
-import numpy as np
-import numpy.typing as npt
-
-from quant_met.mean_field.hamiltonians.base_hamiltonian import BaseHamiltonian
-from quant_met.parameters import GenericParameters
-
-
-def quantum_metric(
-    h: BaseHamiltonian[GenericParameters], 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 = h.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 = h.hamiltonian_derivative(k=k, direction=direction_1)
-            for j, direction_2 in enumerate(["x", "y"]):
-                h_derivative_direction_2 = h.hamiltonian_derivative(k=k, direction=direction_2)
-                for k_index in range(len(k)):
-                    for n in [i for i in range(h.number_of_bands) if i != 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