FermiSimplex 0.1.0__cp311-cp311-win_amd64.whl

fermisimplex/__init__.py

@@ -0,0 +1,31 @@
+from __future__ import annotations
+
+from .certification import (
+    CertificateStatus,
+    MuInterval,
+    OccupationBounds,
+    SimplexCertificate,
+    certify_simplex,
+)
+from .mesh import (
+    ChargeResult,
+    DensityMatrixResult,
+    FermiSurfaceResult,
+    FermiSurfaceStats,
+    IntegrationStats,
+    SpectralMesh,
+)
+
+__all__ = [
+    "CertificateStatus",
+    "ChargeResult",
+    "DensityMatrixResult",
+    "FermiSurfaceResult",
+    "FermiSurfaceStats",
+    "IntegrationStats",
+    "MuInterval",
+    "OccupationBounds",
+    "SimplexCertificate",
+    "SpectralMesh",
+    "certify_simplex",
+]

fermisimplex/certification.py

@@ -0,0 +1,45 @@
+from __future__ import annotations
+
+import numpy as np
+
+from ._native import (
+    CertificateStatus,
+    MuInterval,
+    OccupationBounds,
+    SimplexCertificate,
+    certify_simplex as _certify_simplex,
+)
+
+
+def certify_simplex(
+    eigenvalues,
+    eigenvectors,
+    *,
+    linearization_error_bound: float,
+    mu: float = 0.0,
+    tolerance: float = 1e-14,
+) -> SimplexCertificate:
+    """Certify a simplex from trusted vertex eigensystems.
+
+    ``eigenvalues`` must be finite and sorted in ascending order at every
+    vertex. The columns of each ``eigenvectors`` matrix must form a finite
+    orthonormal basis. These numerical preconditions are not checked.
+    """
+    values = np.ascontiguousarray(np.asarray(eigenvalues, dtype=np.float64))
+    vectors = np.ascontiguousarray(np.asarray(eigenvectors, dtype=np.complex128))
+    return _certify_simplex(
+        values,
+        vectors,
+        float(linearization_error_bound),
+        float(mu),
+        float(tolerance),
+    )
+
+
+__all__ = [
+    "CertificateStatus",
+    "MuInterval",
+    "OccupationBounds",
+    "SimplexCertificate",
+    "certify_simplex",
+]

fermisimplex/hamiltonian.py

@@ -0,0 +1,108 @@
+from __future__ import annotations
+
+import inspect
+import operator
+from collections.abc import Callable, Mapping
+
+import numpy as np
+
+from ._native import SpectralMesh as _NativeSpectralMesh
+
+
+Matrix = np.ndarray
+Point = np.ndarray
+
+
+def _coordinate_count(function: Callable[..., Matrix]) -> int:
+    try:
+        parameters = tuple(inspect.signature(function).parameters.values())
+    except (TypeError, ValueError) as exc:
+        raise TypeError("function must have an inspectable signature") from exc
+
+    positional = (
+        inspect.Parameter.POSITIONAL_ONLY,
+        inspect.Parameter.POSITIONAL_OR_KEYWORD,
+    )
+    if not parameters or any(
+        parameter.kind not in positional
+        or parameter.default is not inspect.Parameter.empty
+        for parameter in parameters
+    ):
+        raise TypeError(
+            "function must accept one or more required positional coordinates"
+        )
+    return len(parameters)
+
+
+def _coordinates_array(coordinates, ndim: int) -> Point:
+    result = np.ascontiguousarray(np.asarray(coordinates, dtype=np.float64))
+    if result.shape != (ndim,):
+        raise ValueError(f"expected {ndim} coordinates")
+    if not np.all(np.isfinite(result)):
+        raise ValueError("coordinates must be finite")
+    return result
+
+
+def _callable_dimensions(function: Callable[..., Matrix]) -> tuple[int, int]:
+    ndim = _coordinate_count(function)
+    matrix = np.asarray(function(*np.zeros(ndim)), dtype=np.complex128)
+    if matrix.ndim != 2 or matrix.shape[0] != matrix.shape[1] or not matrix.shape[0]:
+        raise ValueError("Hamiltonian must return a non-empty square matrix")
+    return ndim, int(matrix.shape[0])
+
+
+def _tight_binding_arrays(
+    hoppings: Mapping[tuple[int, ...], Matrix],
+) -> tuple[np.ndarray, np.ndarray]:
+    if not hoppings:
+        raise ValueError("hoppings must not be empty")
+
+    try:
+        lattice_vectors = [
+            tuple(operator.index(component) for component in vector)
+            for vector in hoppings
+        ]
+    except TypeError as exc:
+        raise TypeError("hopping lattice vectors must contain only integers") from exc
+    ndim = len(lattice_vectors[0])
+    if ndim < 1 or any(len(vector) != ndim for vector in lattice_vectors):
+        raise ValueError("lattice vectors must have one common positive dimension")
+
+    matrices = [np.asarray(matrix) for matrix in hoppings.values()]
+    shape = matrices[0].shape
+    if len(shape) != 2 or shape[0] != shape[1] or shape[0] < 1:
+        raise ValueError("hopping matrices must be non-empty and square")
+    if any(matrix.shape != shape for matrix in matrices):
+        raise ValueError("hopping matrices must all have the same shape")
+
+    return (
+        np.ascontiguousarray(np.asarray(lattice_vectors, dtype=np.int64)),
+        np.ascontiguousarray(np.asarray(matrices, dtype=np.complex128)),
+    )
+
+
+def _create_spectral_mesh(
+    hamiltonian,
+    tolerance: float,
+    root_level: int,
+) -> _NativeSpectralMesh:
+    if isinstance(hamiltonian, Mapping):
+        lattice_vectors, matrices = _tight_binding_arrays(hamiltonian)
+        return _NativeSpectralMesh(
+            lattice_vectors,
+            matrices,
+            tolerance,
+            root_level,
+        )
+    if callable(hamiltonian):
+        ndim, ndof = _callable_dimensions(hamiltonian)
+        return _NativeSpectralMesh(
+            hamiltonian,
+            ndim,
+            ndof,
+            tolerance,
+            root_level,
+        )
+    raise TypeError(
+        "hamiltonian must be a callable or a tight-binding mapping"
+    )