quant-met 0.0.8__py3-none-any.whl → 0.0.9__py3-none-any.whl

quant_met/parameters/hamiltonians.py

@@ -4,44 +4,144 @@
 
 """Pydantic models to hold parameters for Hamiltonians."""
 
-from typing import Literal
+from typing import Literal, TypeVar
 
 import numpy as np
 from numpydantic import NDArray, Shape
-from pydantic import BaseModel
+from pydantic import BaseModel, Field, field_validator
+from pydantic_core.core_schema import ValidationInfo
 
+GenericParameters = TypeVar("GenericParameters", bound="HamiltonianParameters")
 
-class DressedGrapheneParameters(BaseModel):
+
+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
-    hopping_x: float
-    hopping_x_gr_a: float
-    lattice_constant: float
-    chemical_potential: float
-    hubbard_int_gr: float
-    hubbard_int_x: float
-    delta: NDArray[Shape["3"], np.complex64] | None = None
+    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(BaseModel):
+class GrapheneParameters(HamiltonianParameters):
     """Parameters for Graphene model."""
 
     name: Literal["Graphene"] = "Graphene"
     hopping: float
     lattice_constant: float
     chemical_potential: float
-    hubbard_int: 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(BaseModel):
+class OneBandParameters(HamiltonianParameters):
     """Parameters for Graphene model."""
 
     name: Literal["OneBand"] = "OneBand"
     hopping: float
     lattice_constant: float
     chemical_potential: float
-    hubbard_int: 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

@@ -6,7 +6,6 @@
 
 import pathlib
 
-from numpydantic import NDArray, Shape
 from pydantic import BaseModel, Field
 
 from .hamiltonians import DressedGrapheneParameters, GrapheneParameters, OneBandParameters
@@ -19,8 +18,6 @@ class Control(BaseModel):
     prefix: str
     outdir: pathlib.Path
     conv_treshold: float
-    beta: float
-    q: NDArray[Shape["2"], int | float] | None = None
 
 
 class KPoints(BaseModel):

{quant_met-0.0.8.dist-info → quant_met-0.0.9.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: quant-met
-Version: 0.0.8
+Version: 0.0.9
 Summary: Calculate superconductivity in flat-band systems.
 Home-page: https://quant-met.tjarksievers.de
 Author: Tjark Sievers

quant_met-0.0.9.dist-info/RECORD

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quant_met-0.0.8.dist-info/RECORD

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