quant-met 0.0.6__tar.gz → 0.0.7__tar.gz

{quant_met-0.0.6 → quant_met-0.0.7}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: quant-met
-Version: 0.0.6
+Version: 0.0.7
 Summary: Calculate superconductivity in flat-band systems.
 Home-page: https://quant-met.tjarksievers.de
 Author: Tjark Sievers
@@ -9,11 +9,12 @@ Requires-Python: >=3.11,<4.0
 Classifier: Programming Language :: Python :: 3
 Classifier: Programming Language :: Python :: 3.11
 Classifier: Programming Language :: Python :: 3.12
-Requires-Dist: h5py (>=3.11.0,<4.0.0)
+Classifier: Programming Language :: Python :: 3.13
+Requires-Dist: h5py (>=3.12.1,<4.0.0)
 Requires-Dist: matplotlib (>=3.9.2,<4.0.0)
-Requires-Dist: numpy (>=2.0.0,<3.0.0)
-Requires-Dist: pandas (>=2.2.2,<3.0.0)
-Requires-Dist: scipy (>=1.14.0,<2.0.0)
+Requires-Dist: numpy (>=2.1.2,<3.0.0)
+Requires-Dist: pandas (>=2.2.3,<3.0.0)
+Requires-Dist: scipy (>=1.14.1,<2.0.0)
 Project-URL: Repository, https://github.com/Ruberhauptmann/quant-met
 Description-Content-Type: text/markdown
 

{quant_met-0.0.6 → quant_met-0.0.7}/pyproject.toml

@@ -8,7 +8,7 @@ requires-python = ">=3.12"
 
 [tool.poetry]
 name = "quant-met"
-version = "0.0.6"
+version = "0.0.7"
 description = "Calculate superconductivity in flat-band systems."
 authors = ["Tjark Sievers <tsievers@physnet.uni-hamburg.de>"]
 homepage = "https://quant-met.tjarksievers.de"
@@ -17,11 +17,11 @@ readme = "README.md"
 
 [tool.poetry.dependencies]
 python = "^3.11"
-numpy = "^2.0.0"
-scipy = "^1.14.0"
+numpy = "^2.1.2"
+scipy = "^1.14.1"
 matplotlib = "^3.9.2"
-pandas = "^2.2.2"
-h5py = "^3.11.0"
+pandas = "^2.2.3"
+h5py = "^3.12.1"
 
 [tool.poetry.group.dev.dependencies]
 pre-commit = "^3.7.0"

{quant_met-0.0.6 → quant_met-0.0.7}/src/quant_met/mean_field/base_hamiltonian.py

@@ -312,7 +312,8 @@ class BaseHamiltonian(ABC):
                     )
             delta[i] = (-self.hubbard_int_orbital_basis[i] * sum_tmp / len(k)).conjugate()
 
-        return np.abs(delta)
+        delta_without_phase: npt.NDArray[np.complex64] = delta * np.exp(-1j * np.angle(delta[0]))
+        return delta_without_phase
 
     def calculate_bandstructure(
         self,
@@ -356,6 +357,36 @@ class BaseHamiltonian(ABC):
 
         return results
 
+    def calculate_density_of_states(
+        self, k: npt.NDArray[np.float64], energies: npt.NDArray[np.float64]
+    ) -> npt.NDArray[np.float64]:
+        """Calculate the density of states.
+
+        Parameters
+        ----------
+        k
+        energies
+
+        Returns
+        -------
+        Density of states.
+
+        """
+        density_of_states = np.zeros(shape=energies.shape, dtype=np.float64)
+        bands, _ = self.diagonalize_bdg(k=k)
+        for i, energy in enumerate(energies):
+            density_of_states[i] = np.sum(
+                _gaussian(x=(energy - bands.flatten()), sigma=1e-2)
+            ) / len(k)
+        return density_of_states
+
+
+def _gaussian(x: npt.NDArray[np.float64], sigma: float) -> npt.NDArray[np.float64]:
+    gaussian: npt.NDArray[np.float64] = np.exp(-(x**2) / (2 * sigma**2)) / np.sqrt(
+        2 * np.pi * sigma**2
+    )
+    return gaussian
+
 
 def _fermi_dirac(energy: np.float64, beta: np.float64) -> np.float64:
     fermi_dirac: np.float64 = 1 / (1 + np.exp(beta * energy))

{quant_met-0.0.6 → quant_met-0.0.7}/src/quant_met/mean_field/quantum_metric.py

@@ -11,18 +11,17 @@ from .base_hamiltonian import BaseHamiltonian
 
 
 def quantum_metric(
-    h: BaseHamiltonian, k_grid: npt.NDArray[np.float64], band: int
+    h: BaseHamiltonian, k_grid: npt.NDArray[np.float64], bands: list[int]
 ) -> npt.NDArray[np.float64]:
     """Calculate the quantum metric in the normal state.
 
     Parameters
     ----------
+    bands
     h : :class:`~quant_met.BaseHamiltonian`
         Hamiltonian object.
     k_grid : :class:`numpy.ndarray`
         List of k points.
-    band : int
-        Index of band for which the quantum metric is calculated.
 
     Returns
     -------
@@ -36,25 +35,26 @@ def quantum_metric(
 
     quantum_geom_tensor = np.zeros(shape=(2, 2), dtype=np.complex64)
 
-    for i, direction_1 in enumerate(["x", "y"]):
-        h_derivative_direction_1 = h.hamiltonian_derivative(k=k_grid, direction=direction_1)
-        for j, direction_2 in enumerate(["x", "y"]):
-            h_derivative_direction_2 = h.hamiltonian_derivative(k=k_grid, direction=direction_2)
-            for k_index in range(len(k_grid)):
-                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]
+    for band in bands:
+        for i, direction_1 in enumerate(["x", "y"]):
+            h_derivative_direction_1 = h.hamiltonian_derivative(k=k_grid, direction=direction_1)
+            for j, direction_2 in enumerate(["x", "y"]):
+                h_derivative_direction_2 = h.hamiltonian_derivative(k=k_grid, direction=direction_2)
+                for k_index in range(len(k_grid)):
+                    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
                         )
-                        / (energies[k_index][band] - energies[k_index][n]) ** 2
-                    )
 
     return np.real(quantum_geom_tensor) / number_k_points
 
@@ -66,12 +66,11 @@ def quantum_metric_bdg(
 
     Parameters
     ----------
+    bands
     h : :class:`~quant_met.BaseHamiltonian`
         Hamiltonian object.
     k_grid : :class:`numpy.ndarray`
         List of k points.
-    band : int
-        Index of band for which the quantum metric is calculated.
 
     Returns
     -------
@@ -91,7 +90,7 @@ def quantum_metric_bdg(
             for j, direction_2 in enumerate(["x", "y"]):
                 h_derivative_dir_2 = h.bdg_hamiltonian_derivative(k=k_grid, direction=direction_2)
                 for k_index in range(len(k_grid)):
-                    for n in [i for i in range(h.number_of_bands) if i != band]:
+                    for n in [i for i in range(2 * h.number_of_bands) if i != band]:
                         quantum_geom_tensor[i, j] += (
                             (
                                 bdg_functions[k_index][:, band].conjugate()

{quant_met-0.0.6 → quant_met-0.0.7}/src/quant_met/mean_field/self_consistency.py

@@ -28,18 +28,12 @@ def self_consistency_loop(
     rng = np.random.default_rng()
     delta_init = np.zeros(shape=h.delta_orbital_basis.shape, dtype=np.float64)
     rng.random(size=h.delta_orbital_basis.shape, out=delta_init)
-    h.delta_orbital_basis = delta_init.astype(np.float64)
+    h.delta_orbital_basis = delta_init.astype(np.complex64)
 
     while True:
         new_gap = h.gap_equation(k=k_space_grid, beta=beta)
-        if (np.abs(h.delta_orbital_basis - np.abs(new_gap)) < epsilon).all():
+        if (np.abs(h.delta_orbital_basis - new_gap) < epsilon).all():
             h.delta_orbital_basis = new_gap
-            print("Finished")
             return h
-        """
-        print(f"Old: {h.delta_orbital_basis}")
-        print(f"New: {new_gap}")
-        print(f"Difference {np.abs(h.delta_orbital_basis) - np.abs(new_gap)}")
-        """
         mixing_greed = 0.2
         h.delta_orbital_basis = mixing_greed * new_gap + (1 - mixing_greed) * h.delta_orbital_basis