quant-met 0.0.7__py3-none-any.whl → 0.0.9__py3-none-any.whl

quant_met/parameters/__init__.py

@@ -0,0 +1,36 @@
+# SPDX-FileCopyrightText: 2024 Tjark Sievers
+#
+# SPDX-License-Identifier: MIT
+
+"""
+Parameters (:mod:`quant_met.parameters`)
+========================================
+
+.. autosummary::
+   :toctree: generated/parameters/
+
+    DressedGrapheneParameters
+    GrapheneParameters
+    OneBandParameters
+    Parameters
+"""  # noqa: D205, D400
+
+from .hamiltonians import (
+    DressedGrapheneParameters,
+    GenericParameters,
+    GrapheneParameters,
+    OneBandParameters,
+    ThreeBandParameters,
+    TwoBandParameters,
+)
+from .main import Parameters
+
+__all__ = [
+    "Parameters",
+    "DressedGrapheneParameters",
+    "GrapheneParameters",
+    "OneBandParameters",
+    "TwoBandParameters",
+    "ThreeBandParameters",
+    "GenericParameters",
+]

quant_met/parameters/hamiltonians.py

@@ -0,0 +1,147 @@
+# SPDX-FileCopyrightText: 2024 Tjark Sievers
+#
+# SPDX-License-Identifier: MIT
+
+"""Pydantic models to hold parameters for Hamiltonians."""
+
+from typing import Literal, TypeVar
+
+import numpy as np
+from numpydantic import NDArray, Shape
+from pydantic import BaseModel, Field, field_validator
+from pydantic_core.core_schema import ValidationInfo
+
+GenericParameters = TypeVar("GenericParameters", bound="HamiltonianParameters")
+
+
+def check_positive_values(value: float, info: ValidationInfo) -> float:
+    """Check for positive values."""
+    if value < 0:
+        msg = f"{info.field_name} must be positive"
+        raise ValueError(msg)
+    return value
+
+
+def validate_float(value: float, info: ValidationInfo) -> float:
+    """Check for valid floats."""
+    if np.isinf(value):
+        msg = f"{info.field_name} must not be Infinity"
+        raise ValueError(msg)
+    if np.isnan(value):
+        msg = f"{info.field_name} must not be NaN"
+        raise ValueError(msg)
+    return value
+
+
+class HamiltonianParameters(BaseModel):
+    """Base class for Hamiltonian parameters."""
+
+    name: str
+    beta: float | None = Field(default=None, description="Inverse temperature")
+    q: NDArray[Shape["2"], int | float] | None = Field(
+        default=None, description="Momentum of Cooper pairs"
+    )
+    hubbard_int_orbital_basis: NDArray = Field(
+        ..., description="Hubbard interaction in orbital basis"
+    )
+
+
+class DressedGrapheneParameters(HamiltonianParameters):
+    """Parameters for the dressed Graphene model."""
+
+    name: Literal["DressedGraphene"] = "DressedGraphene"
+    hopping_gr: float = Field(..., description="Hopping in graphene")
+    hopping_x: float = Field(..., description="Hopping in impurity")
+    hopping_x_gr_a: float = Field(..., description="Hybridization")
+    lattice_constant: float = Field(..., description="Lattice constant")
+    chemical_potential: float = Field(..., description="Chemical potential")
+    hubbard_int_orbital_basis: NDArray[Shape["3"], np.float64] = Field(
+        ..., description="Hubbard interaction in orbital basis"
+    )
+    delta: NDArray[Shape["3"], np.complex64] | None = Field(
+        default=None, description="Initial value for gaps in orbital space"
+    )
+
+    _check_positive_values = field_validator(
+        "hopping_gr", "hopping_x", "hopping_x_gr_a", "lattice_constant"
+    )(check_positive_values)
+
+    _check_valid_floats = field_validator(
+        "hopping_gr", "hopping_x", "hopping_x_gr_a", "lattice_constant", "chemical_potential"
+    )(validate_float)
+
+
+class GrapheneParameters(HamiltonianParameters):
+    """Parameters for Graphene model."""
+
+    name: Literal["Graphene"] = "Graphene"
+    hopping: float
+    lattice_constant: float
+    chemical_potential: float
+    hubbard_int_orbital_basis: NDArray[Shape["2"], np.float64] = Field(
+        ..., description="Hubbard interaction in orbital basis"
+    )
+    delta: NDArray[Shape["2"], np.complex64] | None = None
+
+    _check_positive_values = field_validator("hopping", "lattice_constant")(check_positive_values)
+
+    _check_valid_floats = field_validator("hopping", "lattice_constant", "chemical_potential")(
+        validate_float
+    )
+
+
+class OneBandParameters(HamiltonianParameters):
+    """Parameters for Graphene model."""
+
+    name: Literal["OneBand"] = "OneBand"
+    hopping: float
+    lattice_constant: float
+    chemical_potential: float
+    hubbard_int_orbital_basis: NDArray[Shape["1"], np.float64] = Field(
+        ..., description="Hubbard interaction in orbital basis"
+    )
+    delta: NDArray[Shape["1"], np.complex64] | None = None
+
+    _check_positive_values = field_validator("hopping", "lattice_constant")(check_positive_values)
+
+    _check_valid_floats = field_validator("hopping", "lattice_constant", "chemical_potential")(
+        validate_float
+    )
+
+
+class TwoBandParameters(HamiltonianParameters):
+    """Parameters for Graphene model."""
+
+    name: Literal["TwoBand"] = "TwoBand"
+    hopping: float
+    lattice_constant: float
+    chemical_potential: float
+    hubbard_int_orbital_basis: NDArray[Shape["2"], np.float64] = Field(
+        ..., description="Hubbard interaction in orbital basis"
+    )
+    delta: NDArray[Shape["2"], np.complex64] | None = None
+
+    _check_positive_values = field_validator("hopping", "lattice_constant")(check_positive_values)
+
+    _check_valid_floats = field_validator("hopping", "lattice_constant", "chemical_potential")(
+        validate_float
+    )
+
+
+class ThreeBandParameters(HamiltonianParameters):
+    """Parameters for Graphene model."""
+
+    name: Literal["ThreeBand"] = "ThreeBand"
+    hopping: float
+    lattice_constant: float
+    chemical_potential: float
+    hubbard_int_orbital_basis: NDArray[Shape["3"], np.float64] = Field(
+        ..., description="Hubbard interaction in orbital basis"
+    )
+    delta: NDArray[Shape["3"], np.complex64] | None = None
+
+    _check_positive_values = field_validator("hopping", "lattice_constant")(check_positive_values)
+
+    _check_valid_floats = field_validator("hopping", "lattice_constant", "chemical_potential")(
+        validate_float
+    )

quant_met/parameters/main.py

@@ -0,0 +1,37 @@
+# SPDX-FileCopyrightText: 2024 Tjark Sievers
+#
+# SPDX-License-Identifier: MIT
+
+"""Pydantic models to hold parameters to run a simulation."""
+
+import pathlib
+
+from pydantic import BaseModel, Field
+
+from .hamiltonians import DressedGrapheneParameters, GrapheneParameters, OneBandParameters
+
+
+class Control(BaseModel):
+    """Control for the calculation."""
+
+    calculation: str
+    prefix: str
+    outdir: pathlib.Path
+    conv_treshold: float
+
+
+class KPoints(BaseModel):
+    """Control for k points."""
+
+    nk1: int
+    nk2: int
+
+
+class Parameters(BaseModel):
+    """Class to hold the parameters for a calculation."""
+
+    control: Control
+    model: DressedGrapheneParameters | GrapheneParameters | OneBandParameters = Field(
+        ..., discriminator="name"
+    )
+    k_points: KPoints

quant_met/utils.py

@@ -14,7 +14,7 @@ Functions
 .. autosummary::
    :toctree: generated/
 
-    generate_uniform_grid - Generate a uniform grid of points in 2D.
+    generate_uniform_grid
 """  # noqa: D205, D400
 
 import numpy as np

{quant_met-0.0.7.dist-info → quant_met-0.0.9.dist-info}/METADATA

@@ -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-0.0.9.dist-info/RECORD

@@ -0,0 +1,33 @@
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quant_met-0.0.9.dist-info/entry_points.txt

@@ -0,0 +1,3 @@
+[console_scripts]
+quant-met=quant_met.cli:cli
+

quant_met/mean_field/free_energy.py

@@ -1,130 +0,0 @@
-# SPDX-FileCopyrightText: 2024 Tjark Sievers
-#
-# SPDX-License-Identifier: MIT
-
-"""Functions to calculate the free energy of a BdG Hamiltonian."""
-
-import numpy as np
-import numpy.typing as npt
-
-from .base_hamiltonian import BaseHamiltonian
-
-
-def free_energy(
-    hamiltonian: BaseHamiltonian,
-    k_points: npt.NDArray[np.float64],
-) -> float:
-    """Calculate the free energy of a BdG Hamiltonian.
-
-    Parameters
-    ----------
-    hamiltonian : :class:`BaseHamiltonian`
-        Hamiltonian to be evaluated.
-    k_points : :class:`numpy.ndarray`
-        List of k points
-
-    Returns
-    -------
-    float
-        Free energy from the BdG Hamiltonian.
-
-    """
-    number_k_points = len(k_points)
-    bdg_energies, _ = hamiltonian.diagonalize_bdg(k_points)
-
-    k_array = np.array(
-        [
-            np.sum(np.abs(bdg_energies[k_index][0 : hamiltonian.number_of_bands]))
-            for k_index in range(number_k_points)
-        ]
-    )
-
-    integral: float = -np.sum(k_array, axis=-1) / number_k_points + np.sum(
-        np.power(np.abs(hamiltonian.delta_orbital_basis), 2) / hamiltonian.hubbard_int_orbital_basis
-    )
-
-    return integral
-
-
-def free_energy_complex_gap(
-    delta_vector: npt.NDArray[np.float64],
-    hamiltonian: BaseHamiltonian,
-    k_points: npt.NDArray[np.float64],
-) -> float:
-    """Calculate the free energy of a BdG Hamiltonian, with a complex order parameter.
-
-    Parameters
-    ----------
-    delta_vector : :class:`numpy.ndarray`
-        Delta in orbital basis, with consecutive floats getting converted into one complex number,
-        so [a, b, c, d] -> [a+b*j, c+d*j].
-    hamiltonian : :class:`BaseHamiltonian`
-        Hamiltonian to be evaluated.
-    k_points : :class:`numpy.ndarray`
-        List of k points
-
-    Returns
-    -------
-    float
-        Free energy from the BdG Hamiltonian.
-
-    """
-    hamiltonian.delta_orbital_basis = delta_vector[0::2] + 1j * delta_vector[1::2]
-
-    return free_energy(hamiltonian=hamiltonian, k_points=k_points)
-
-
-def free_energy_real_gap(
-    delta_vector: npt.NDArray[np.float64],
-    hamiltonian: BaseHamiltonian,
-    k_points: npt.NDArray[np.float64],
-) -> float:
-    """Calculate the free energy of a BdG Hamiltonian, with a real order parameter.
-
-    Parameters
-    ----------
-    delta_vector : :class:`numpy.ndarray`
-        Delta in orbital basis.
-    hamiltonian : :class:`BaseHamiltonian`
-        Hamiltonian to be evaluated.
-    k_points : :class:`numpy.ndarray`
-        List of k points
-
-    Returns
-    -------
-    float
-        Free energy from the BdG Hamiltonian.
-
-    """
-    hamiltonian.delta_orbital_basis = delta_vector.astype(np.complex64)
-
-    return free_energy(hamiltonian=hamiltonian, k_points=k_points)
-
-
-def free_energy_uniform_pairing(
-    delta: float,
-    hamiltonian: BaseHamiltonian,
-    k_points: npt.NDArray[np.float64],
-) -> float:
-    """Calculate the free energy of a BdG Hamiltonian, with uniform pairing constraint.
-
-    Parameters
-    ----------
-    delta : float
-        Delta.
-    hamiltonian : :class:`BaseHamiltonian`
-        Hamiltonian to be evaluated.
-    k_points : :class:`numpy.ndarray`
-        List of k points
-
-    Returns
-    -------
-    float
-        Free energy from the BdG Hamiltonian.
-
-    """
-    hamiltonian.delta_orbital_basis = np.full(
-        hamiltonian.number_of_bands, fill_value=delta, dtype=np.float64
-    ).astype(np.complex64)
-
-    return free_energy(hamiltonian=hamiltonian, k_points=k_points)

quant_met-0.0.7.dist-info/RECORD

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