quant-met 0.0.7__tar.gz → 0.0.9__tar.gz

{quant_met-0.0.7 → quant_met-0.0.9}/PKG-INFO

@@ -1,19 +1,21 @@
 Metadata-Version: 2.1
 Name: quant-met
-Version: 0.0.7
+Version: 0.0.9
 Summary: Calculate superconductivity in flat-band systems.
 Home-page: https://quant-met.tjarksievers.de
 Author: Tjark Sievers
 Author-email: tsievers@physnet.uni-hamburg.de
-Requires-Python: >=3.11,<4.0
+Requires-Python: >=3.11,<3.13
 Classifier: Programming Language :: Python :: 3
 Classifier: Programming Language :: Python :: 3.11
 Classifier: Programming Language :: Python :: 3.12
-Classifier: Programming Language :: Python :: 3.13
+Requires-Dist: click (>=8.1.7,<9.0.0)
 Requires-Dist: h5py (>=3.12.1,<4.0.0)
 Requires-Dist: matplotlib (>=3.9.2,<4.0.0)
 Requires-Dist: numpy (>=2.1.2,<3.0.0)
+Requires-Dist: numpydantic (>=1.6.4,<2.0.0)
 Requires-Dist: pandas (>=2.2.3,<3.0.0)
+Requires-Dist: pydantic (>=2.9.2,<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-0.0.7 → quant_met-0.0.9}/pyproject.toml

@@ -4,24 +4,30 @@
 
 [project]
 name = "quant-met"
-requires-python = ">=3.12"
+requires-python = ">=3.11,<3.13"
 
 [tool.poetry]
 name = "quant-met"
-version = "0.0.7"
+version = "0.0.9"
 description = "Calculate superconductivity in flat-band systems."
 authors = ["Tjark Sievers <tsievers@physnet.uni-hamburg.de>"]
 homepage = "https://quant-met.tjarksievers.de"
 repository = "https://github.com/Ruberhauptmann/quant-met"
 readme = "README.md"
 
+[tool.poetry.scripts]
+quant-met = 'quant_met.cli:cli'
+
 [tool.poetry.dependencies]
-python = "^3.11"
+python = ">=3.11,<3.13"
 numpy = "^2.1.2"
 scipy = "^1.14.1"
 matplotlib = "^3.9.2"
 pandas = "^2.2.3"
 h5py = "^3.12.1"
+pydantic = "^2.9.2"
+click = "^8.1.7"
+numpydantic = "^1.6.4"
 
 [tool.poetry.group.dev.dependencies]
 pre-commit = "^3.7.0"
@@ -42,6 +48,7 @@ hypothesis = {extras = ["numpy"], version = "^6.103.0"}
 pytest-regressions = "^2.5.0"
 numpydoc = "^1.7.0"
 ruff = "^0.5.0"
+types-pyyaml = "^6.0.12.20240917"
 
 [build-system]
 requires = ["poetry-core"]
@@ -51,7 +58,8 @@ build-backend = "poetry.core.masonry.api"
 [tool.ruff]
 line-length = 100
 force-exclude = true
-extend-exclude = ["tests", "docs/source/conf.py"]
+#extend-exclude = ["tests", "docs/source/conf.py"]
+extend-exclude = ["docs/source/conf.py"]
 
 [tool.ruff.lint]
 #select = []

quant_met-0.0.9/src/quant_met/cli/__init__.py

@@ -0,0 +1,22 @@
+# SPDX-FileCopyrightText: 2024 Tjark Sievers
+#
+# SPDX-License-Identifier: MIT
+
+"""
+Command-Line-Interface (:mod:`quant_met.cli`)
+=============================================
+
+Functions
+---------
+
+.. autosummary::
+    :toctree: generated/
+
+    cli
+"""  # noqa: D205, D400
+
+from .main import cli
+
+__all__ = [
+    "cli",
+]

quant_met-0.0.9/src/quant_met/cli/main.py

@@ -0,0 +1,34 @@
+# SPDX-FileCopyrightText: 2024 Tjark Sievers
+#
+# SPDX-License-Identifier: MIT
+
+"""Command line interface."""
+
+import sys
+from typing import TextIO
+
+import click
+import yaml
+
+from quant_met.parameters import Parameters
+
+from .scf import scf
+
+
+@click.command()
+@click.argument("input-file", type=click.File("r"))
+def cli(input_file: TextIO) -> None:
+    """Command line interface for quant-met.
+
+    Parameters
+    ----------
+    input_file
+    """
+    params = Parameters(**yaml.safe_load(input_file))
+
+    match params.control.calculation:
+        case "scf":
+            scf(params)
+        case _:
+            print(f"Calculation {params.control.calculation} not found.")
+            sys.exit(1)

quant_met-0.0.9/src/quant_met/cli/scf.py

@@ -0,0 +1,40 @@
+# SPDX-FileCopyrightText: 2024 Tjark Sievers
+#
+# SPDX-License-Identifier: MIT
+
+"""Functions to run self-consistent calculation for the order parameter."""
+
+from pathlib import Path
+
+from quant_met import mean_field
+from quant_met.mean_field.hamiltonians import BaseHamiltonian
+from quant_met.parameters import Parameters
+from quant_met.parameters.hamiltonians import HamiltonianParameters
+
+
+def _hamiltonian_factory(
+    classname: str, parameters: HamiltonianParameters
+) -> BaseHamiltonian[HamiltonianParameters]:
+    """Create a hamiltonian by its class name."""
+    from quant_met.mean_field import hamiltonians
+
+    cls = getattr(hamiltonians, classname)
+    h: BaseHamiltonian[HamiltonianParameters] = cls(parameters)
+    return h
+
+
+def scf(parameters: Parameters) -> None:
+    """Self-consistent calculation for the order parameter."""
+    result_path = Path(parameters.control.outdir)
+    result_path.mkdir(exist_ok=True, parents=True)
+    h = _hamiltonian_factory(parameters=parameters.model, classname=parameters.model.name)
+    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
+        ),
+        epsilon=parameters.control.conv_treshold,
+    )
+    print(solved_h.delta_orbital_basis)
+    result_file = result_path / f"{parameters.control.prefix}.hdf5"
+    solved_h.save(filename=result_file)

{quant_met-0.0.7 → quant_met-0.0.9}/src/quant_met/geometry/__init__.py

@@ -15,12 +15,21 @@ Functions
    :toctree: generated/
 
     generate_bz_path
-    Graphene
+
+Classes
+-------
+
+.. autosummary::
+   :toctree: generated/
+
+   BaseLattice
+   GrapheneLattice
+   SquareLattice
 """  # noqa: D205, D400
 
 from .base_lattice import BaseLattice
 from .bz_path import generate_bz_path
-from .graphene import Graphene
+from .graphene import GrapheneLattice
 from .square import SquareLattice
 
-__all__ = ["generate_bz_path", "BaseLattice", "Graphene", "SquareLattice"]
+__all__ = ["generate_bz_path", "BaseLattice", "GrapheneLattice", "SquareLattice"]

{quant_met-0.0.7 → quant_met-0.0.9}/src/quant_met/geometry/base_lattice.py

@@ -19,19 +19,29 @@ class BaseLattice(ABC):
 
     @property
     @abstractmethod
-    def lattice_constant(self) -> np.float64:
+    def lattice_constant(self) -> float:  # pragma: no cover
         """Lattice constant."""
         raise NotImplementedError
 
     @property
     @abstractmethod
-    def bz_corners(self) -> npt.NDArray[np.float64]:
+    def bz_corners(self) -> npt.NDArray[np.float64]:  # pragma: no cover
         """Corners of the BZ."""
         raise NotImplementedError
 
     @property
     @abstractmethod
-    def high_symmetry_points(self) -> tuple[tuple[npt.NDArray[np.float64], str], ...]:
+    def reciprocal_basis(
+        self,
+    ) -> tuple[npt.NDArray[np.float64], npt.NDArray[np.float64]]:  # pragma: no cover
+        """Reciprocal basis vectors."""
+        raise NotImplementedError
+
+    @property
+    @abstractmethod
+    def high_symmetry_points(
+        self,
+    ) -> tuple[tuple[npt.NDArray[np.float64], str], ...]:  # pragma: no cover
         """Tuple of high symmetry points and names."""
         raise NotImplementedError
 
@@ -52,7 +62,11 @@ class BaseLattice(ABC):
 
         """
         return generate_uniform_grid(
-            ncols, nrows, self.bz_corners[0], self.bz_corners[1], origin=np.array([0, 0])
+            ncols,
+            nrows,
+            self.reciprocal_basis[0],
+            self.reciprocal_basis[1],
+            origin=np.array([0, 0]),
         )
 
     def generate_high_symmetry_path(

{quant_met-0.0.7 → quant_met-0.0.9}/src/quant_met/geometry/graphene.py

@@ -10,10 +10,10 @@ import numpy.typing as npt
 from .base_lattice import BaseLattice
 
 
-class Graphene(BaseLattice):
+class GrapheneLattice(BaseLattice):
     """Lattice geometry for Graphene."""
 
-    def __init__(self, lattice_constant: np.float64) -> None:
+    def __init__(self, lattice_constant: float) -> None:
         self._lattice_constant = lattice_constant
         self._bz_corners = (
             4
@@ -25,15 +25,23 @@ class Graphene(BaseLattice):
         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) -> np.float64:  # noqa: D102
+    def lattice_constant(self) -> float:  # noqa: D102
         return self._lattice_constant
 
     @property
     def bz_corners(self) -> npt.NDArray[np.float64]:  # noqa: D102
         return self._bz_corners
 
+    @property
+    def reciprocal_basis(self) -> tuple[npt.NDArray[np.float64], npt.NDArray[np.float64]]:  # noqa: D102
+        return self._reciprocal_basis
+
     @property
     def high_symmetry_points(self) -> tuple[tuple[npt.NDArray[np.float64], str], ...]:  # noqa: D102
         return self._high_symmetry_points

{quant_met-0.0.7 → quant_met-0.0.9}/src/quant_met/geometry/square.py

@@ -13,26 +13,34 @@ from .base_lattice import BaseLattice
 class SquareLattice(BaseLattice):
     """Lattice geometry for Square Lattice."""
 
-    def __init__(self, lattice_constant: np.float64) -> None:
+    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) -> np.float64:  # noqa: D102
+    def lattice_constant(self) -> float:  # noqa: D102
         return self._lattice_constant
 
     @property
-    def bz_corners(self) -> npt.NDArray[np.float64]:  # noqa: D102
+    def bz_corners(self) -> npt.NDArray[np.float64]:  # 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
+        return self._reciprocal_basis
+
     @property
     def high_symmetry_points(self) -> tuple[tuple[npt.NDArray[np.float64], str], ...]:  # noqa: D102
         return self._high_symmetry_points

quant_met-0.0.9/src/quant_met/mean_field/__init__.py

@@ -0,0 +1,42 @@
+# SPDX-FileCopyrightText: 2024 Tjark Sievers
+#
+# SPDX-License-Identifier: MIT
+
+"""
+Mean field treatment (:mod:`quant_met.mean_field`)
+==================================================
+
+Submodules
+----------
+
+.. autosummary::
+    :toctree: generated/
+
+    hamiltonians
+
+
+Functions
+---------
+
+.. autosummary::
+   :toctree: generated/
+
+   superfluid_weight
+   quantum_metric
+   quantum_metric_bdg
+   self_consistency_loop
+"""  # noqa: D205, D400
+
+from quant_met.mean_field import hamiltonians
+
+from .quantum_metric import quantum_metric, quantum_metric_bdg
+from .self_consistency import self_consistency_loop
+from .superfluid_weight import superfluid_weight
+
+__all__ = [
+    "superfluid_weight",
+    "quantum_metric",
+    "quantum_metric_bdg",
+    "self_consistency_loop",
+    "hamiltonians",
+]

{quant_met-0.0.7 → quant_met-0.0.9}/src/quant_met/mean_field/_utils.py

@@ -14,14 +14,3 @@ def _check_valid_array(array_in: npt.NDArray[Any]) -> bool:
         raise ValueError(msg)
 
     return True
-
-
-def _validate_float(float_in: float, parameter_name: str) -> float:
-    if np.isinf(float_in):
-        msg = f"{parameter_name} must not be Infinity"
-        raise ValueError(msg)
-    if np.isnan(float_in):
-        msg = f"{parameter_name} must not be NaN"
-        raise ValueError(msg)
-
-    return float_in

quant_met-0.0.9/src/quant_met/mean_field/hamiltonians/__init__.py

@@ -0,0 +1,31 @@
+# SPDX-FileCopyrightText: 2024 Tjark Sievers
+#
+# SPDX-License-Identifier: MIT
+
+"""
+Hamiltonians (:mod:`quant_met.mean_field.hamiltonians`)
+=======================================================
+
+Base
+
+.. autosummary::
+    :toctree: hamiltonians/
+
+    BaseHamiltonian
+
+.. autosummary::
+    :toctree: hamiltonians/
+
+    Graphene
+    DressedGraphene
+    OneBand
+"""  # 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", "Graphene", "DressedGraphene", "OneBand", "TwoBand", "ThreeBand"]