quant-met 0.0.16__py3-none-any.whl → 0.0.18__py3-none-any.whl

quant_met/cli/scf.py

@@ -7,6 +7,8 @@
 import logging
 from pathlib import Path
 
+import h5py
+
 from quant_met import mean_field
 from quant_met.parameters import Parameters
 
@@ -28,12 +30,13 @@ def scf(parameters: Parameters) -> None:
     result_path.mkdir(exist_ok=True, parents=True)
 
     h = _hamiltonian_factory(parameters=parameters.model, classname=parameters.model.name)
+    k_space_grid = h.lattice.generate_bz_grid(
+        ncols=parameters.k_points.nk1, nrows=parameters.k_points.nk2
+    )
 
     solved_h = mean_field.self_consistency_loop(
         h=h,
-        k_space_grid=h.lattice.generate_bz_grid(
-            ncols=parameters.k_points.nk1, nrows=parameters.k_points.nk2
-        ),
+        k_space_grid=k_space_grid,
         epsilon=parameters.control.conv_treshold,
         max_iter=parameters.control.max_iter,
     )
@@ -44,3 +47,24 @@ def scf(parameters: Parameters) -> None:
     result_file = result_path / f"{parameters.control.prefix}.hdf5"
     solved_h.save(filename=result_file)
     logger.info("Results saved to %s", result_file)
+
+    if parameters.control.calculate_additional is True:
+        logger.info("Calculating additional things.")
+        current = solved_h.calculate_current_density(k=k_space_grid)
+        free_energy = solved_h.calculate_free_energy(k=k_space_grid)
+        sf_weight_conv, sf_weight_geom = solved_h.calculate_superfluid_weight(k=k_space_grid)
+
+        with h5py.File(result_file, "a") as f:
+            f.attrs["current_x"] = current[0]
+            f.attrs["current_y"] = current[1]
+            f.attrs["free_energy"] = free_energy
+            f.attrs["sf_weight_conv_xx"] = sf_weight_conv[0, 0]
+            f.attrs["sf_weight_conv_xy"] = sf_weight_conv[0, 1]
+            f.attrs["sf_weight_conv_yx"] = sf_weight_conv[1, 0]
+            f.attrs["sf_weight_conv_yy"] = sf_weight_conv[1, 1]
+            f.attrs["sf_weight_geom_xx"] = sf_weight_geom[0, 0]
+            f.attrs["sf_weight_geom_xy"] = sf_weight_geom[0, 1]
+            f.attrs["sf_weight_geom_yx"] = sf_weight_geom[1, 0]
+            f.attrs["sf_weight_geom_yy"] = sf_weight_geom[1, 1]
+
+        logger.info("Additional results saved to %s", result_file)

quant_met/geometry/__init__.py

@@ -32,4 +32,4 @@ from .bz_path import generate_bz_path
 from .graphene import GrapheneLattice
 from .square import SquareLattice
 
-__all__ = ["generate_bz_path", "BaseLattice", "GrapheneLattice", "SquareLattice"]
+__all__ = ["BaseLattice", "GrapheneLattice", "SquareLattice", "generate_bz_path"]

quant_met/geometry/base_lattice.py

@@ -25,7 +25,7 @@ class BaseLattice(ABC):
 
     @property
     @abstractmethod
-    def bz_corners(self) -> npt.NDArray[np.float64]:  # pragma: no cover
+    def bz_corners(self) -> npt.NDArray[np.floating]:  # pragma: no cover
         """Corners of the BZ."""
         raise NotImplementedError
 
@@ -33,7 +33,7 @@ class BaseLattice(ABC):
     @abstractmethod
     def reciprocal_basis(
         self,
-    ) -> tuple[npt.NDArray[np.float64], npt.NDArray[np.float64]]:  # pragma: no cover
+    ) -> tuple[npt.NDArray[np.floating], npt.NDArray[np.floating]]:  # pragma: no cover
         """Reciprocal basis vectors."""
         raise NotImplementedError
 
@@ -41,11 +41,11 @@ class BaseLattice(ABC):
     @abstractmethod
     def high_symmetry_points(
         self,
-    ) -> tuple[tuple[npt.NDArray[np.float64], str], ...]:  # pragma: no cover
+    ) -> 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.float64]:
+    def generate_bz_grid(self, ncols: int, nrows: int) -> npt.NDArray[np.floating]:
         """Generate a grid in the BZ.
 
         Parameters
@@ -72,8 +72,8 @@ class BaseLattice(ABC):
     def generate_high_symmetry_path(
         self, number_of_points: int
     ) -> tuple[
-        npt.NDArray[np.float64],
-        npt.NDArray[np.float64],
+        npt.NDArray[np.floating],
+        npt.NDArray[np.floating],
         list[float],
         list[str],
     ]:

quant_met/geometry/bz_path.py

@@ -9,11 +9,11 @@ import numpy.typing as npt
 
 
 def _generate_part_of_path(
-    p_0: npt.NDArray[np.float64],
-    p_1: npt.NDArray[np.float64],
+    p_0: npt.NDArray[np.floating],
+    p_1: npt.NDArray[np.floating],
     n: int,
     length_whole_path: int,
-) -> npt.NDArray[np.float64]:
+) -> npt.NDArray[np.floating]:
     distance = np.linalg.norm(p_1 - p_0)
     number_of_points = int(n * distance / length_whole_path) + 1
 
@@ -26,10 +26,10 @@ def _generate_part_of_path(
 
 
 def generate_bz_path(
-    points: list[tuple[npt.NDArray[np.float64], str]], number_of_points: int = 1000
+    points: list[tuple[npt.NDArray[np.floating], str]], number_of_points: int = 1000
 ) -> tuple[
-    npt.NDArray[np.float64],
-    npt.NDArray[np.float64],
+    npt.NDArray[np.floating],
+    npt.NDArray[np.floating],
     list[float],
     list[str],
 ]:

quant_met/geometry/graphene.py

@@ -35,13 +35,13 @@ class GrapheneLattice(BaseLattice):
         return self._lattice_constant
 
     @property
-    def bz_corners(self) -> npt.NDArray[np.float64]:  # noqa: D102
+    def bz_corners(self) -> npt.NDArray[np.floating]:  # noqa: D102
         return self._bz_corners
 
     @property
-    def reciprocal_basis(self) -> tuple[npt.NDArray[np.float64], npt.NDArray[np.float64]]:  # noqa: D102
+    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.float64], str], ...]:  # noqa: D102
+    def high_symmetry_points(self) -> tuple[tuple[npt.NDArray[np.floating], str], ...]:  # noqa: D102
         return self._high_symmetry_points

quant_met/geometry/square.py

@@ -34,13 +34,13 @@ class SquareLattice(BaseLattice):
         return self._lattice_constant
 
     @property
-    def bz_corners(self) -> npt.NDArray[np.float64]:  # noqa: D102  # pragma: no cover
+    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.float64], npt.NDArray[np.float64]]:  # noqa: D102
+    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.float64], str], ...]:  # noqa: D102
+    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

@@ -32,12 +32,10 @@ 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
-from .superfluid_weight import superfluid_weight
 
 __all__ = [
-    "superfluid_weight",
+    "hamiltonians",
     "quantum_metric",
-    "self_consistency_loop",
     "search_crit_temp",
-    "hamiltonians",
+    "self_consistency_loop",
 ]

quant_met/mean_field/hamiltonians/__init__.py

@@ -30,4 +30,4 @@ from .one_band_tight_binding import OneBand
 from .three_band_tight_binding import ThreeBand
 from .two_band_tight_binding import TwoBand
 
-__all__ = ["BaseHamiltonian", "Graphene", "DressedGraphene", "OneBand", "TwoBand", "ThreeBand"]
+__all__ = ["BaseHamiltonian", "DressedGraphene", "Graphene", "OneBand", "ThreeBand", "TwoBand"]