Repository: PyEllips/pyElli (language: python)

Issue:
Shortcut to generate a material from a pseudo-dielectric function
It could be nice to have a quick method to generate a material from a measurement via the pseudo-dielectric function.


Discussion / hints:

Fix patch:
diff --git a/src/elli/dispersions/__init__.py b/src/elli/dispersions/__init__.py
index 96335c3d..16e3f253 100644
--- a/src/elli/dispersions/__init__.py
+++ b/src/elli/dispersions/__init__.py
@@ -18,3 +18,4 @@
 from .tanguy import Tanguy
 from .tauc_lorentz import TaucLorentz
 from .cody_lorentz import CodyLorentz
+from .pseudo_dielectric import PseudoDielectricFunction
diff --git a/src/elli/dispersions/pseudo_dielectric.py b/src/elli/dispersions/pseudo_dielectric.py
new file mode 100644
index 00000000..75c5c14a
--- /dev/null
+++ b/src/elli/dispersions/pseudo_dielectric.py
@@ -0,0 +1,69 @@
+# Encoding: utf-8
+"""Pseudo dielectric function dispersion."""
+from typing import Union
+import numpy as np
+import numpy.typing as npt
+from scipy.interpolate import interp1d
+
+from .base_dispersion import Dispersion, InvalidParameters
+
+
+class PseudoDielectricFunction(Dispersion):
+    r"""A pseudo dielectric function generated from experimental psi/delta values.
+    Please note that the pseudo dielectric function can lead to unphysical behaviour, such
+    as negative refractive indices or other spurious artifacts.
+    Additionally, this formula is only valid for a bulk absorbing material and yields wrong
+    results for layered materials.
+    Therefore, it is preferable to use the pseudo dielectric function only as a helper for
+    constructing other dispersion models.
+
+    Single parameters:
+        :angle: The measurement angle in degree under which the psi/delta values where obtained.
+        :lbda: The wavelength region of the measurement data. Units in nm.
+        :psi: The psi values of the measurement. Units in degree.
+        :delta: The delta values of the measurement. Units in degree.
+
+    Repeated parameters:
+        --
+
+    Output:
+        .. math::
+            \varepsilon(\lambda) = \sin^2 \left( \Theta \right) \cdot
+            \left( 1 + \tan^2 (\Theta) \left( \frac{1 - \rho}{1 + \rho} \right) \right)
+
+        With
+        .. math::
+            \rho = \tan(\Psi) \cdot \exp (-i \Delta)
+
+        :math:`\Theta` is the angle of incidence.
+    """
+
+    single_params_template = {"angle": None, "lbda": None, "psi": None, "delta": None}
+    rep_params_template = {}
+
+    def __init__(self, *args, **kwargs):
+        super().__init__(*args, **kwargs)
+
+        for param in self.single_params:
+            if self.single_params[param] is None:
+                raise InvalidParameters(f"Please specify parameter {param}")
+
+        rho = np.tan(np.deg2rad(self.single_params.get("psi"))) * np.exp(
+            -1j * np.deg2rad(self.single_params.get("delta"))
+        )
+        theta = self.single_params.get("angle") * np.pi / 180
+        eps = np.sin(theta) ** 2 * (
+            1 + np.tan(theta) ** 2 * ((1 - rho) / (1 + rho)) ** 2
+        )
+
+        self.interpolation = interp1d(
+            self.single_params.get("lbda"),
+            eps,
+            kind="cubic",
+        )
+
+    def __add__(self, _: Union[int, float, "Dispersion"]) -> "DispersionSum":
+        raise NotImplementedError("Adding of tabular dispersions is not yet supported")
+
+    def dielectric_function(self, lbda: npt.ArrayLike) -> npt.NDArray:
+        return self.interpolation(lbda)


Test patch:
diff --git a/tests/create_dispersion_prototypes.py b/tests/create_dispersion_prototypes.py
index 0fdc6d46..c46ea725 100644
--- a/tests/create_dispersion_prototypes.py
+++ b/tests/create_dispersion_prototypes.py
@@ -18,7 +18,7 @@ def loop_dispersions_default():
         "Cauchy",
         "DrudeEnergy",
         "DrudeResistivity",
-        "Gauss",
+        "Gaussian",
         "LorentzEnergy",
         "LorentzLambda",
         "Poles",
@@ -76,7 +76,7 @@ def loop_dispersions_custom_values():
             ],
         },
         {
-            "name": "Gauss",
+            "name": "Gaussian",
             "single_params": {},
             "rep_params": [
                 {"A": 100, "E": 3, "sigma": 0.1},
@@ -127,6 +127,16 @@ def loop_dispersions_custom_values():
             },
             "rep_params": [],
         },
+        {
+            "name": "PseudoDielectricFunction",
+            "single_params": {
+                "angle": 70,
+                "lbda": np.linspace(400, 1000, 100),
+                "psi": np.linspace(0, 90, 100),
+                "delta": np.linspace(0, 90, 100),
+            },
+            "rep_params": [],
+        },
     ]
 
     for dispersion in dispersions:
diff --git a/tests/test_dispersions.py b/tests/test_dispersions.py
index a24ed060..fedc8e68 100644
--- a/tests/test_dispersions.py
+++ b/tests/test_dispersions.py
@@ -1,14 +1,15 @@
 """Tests for dispersion models"""
 import os
-
-import elli
 import numpy as np
 import pandas as pd
 from numpy.testing import assert_array_equal
 from pandas.testing import assert_frame_equal
-from pytest import fixture
+from pytest import fixture, raises
 from setuptools import distutils
 
+import elli
+from elli.dispersions.base_dispersion import InvalidParameters
+
 
 @fixture
 def datadir(tmpdir, request):
@@ -164,6 +165,16 @@ def test_regression_dispersions_custom_values(datadir):
             },
             "rep_params": [],
         },
+        {
+            "name": "PseudoDielectricFunction",
+            "single_params": {
+                "angle": 70,
+                "lbda": np.linspace(400, 1000, 100),
+                "psi": np.linspace(0, 90, 100),
+                "delta": np.linspace(0, 90, 100),
+            },
+            "rep_params": [],
+        },
     ]
     lbda = np.linspace(400, 1000, 500)
 
@@ -179,3 +190,32 @@ def test_regression_dispersions_custom_values(datadir):
             disp.add(**rep_param)
 
         assert_frame_equal(prototype, disp.get_dielectric_df(lbda))
+
+
+def test_fail_parameterless_pseudo_dielectric():
+    """Checks whether calling the pseudo dielectric function fails when called
+    without single parameters"""
+    with raises(InvalidParameters):
+        _ = elli.DispersionFactory.get_dispersion("PseudoDielectricFunction")
+
+
+def test_correct_reconstruction_with_pseudo_dielectric():
+    """Checks whether the pseudo dielectric function
+    reconstructs a predefined model"""
+
+    gaussian = elli.Gaussian().add(A=10, E=2, sigma=0.3)
+    lbda = gaussian.get_dielectric_df().index.values
+
+    result = elli.Structure(
+        elli.AIR,
+        [],
+        gaussian.get_mat(),
+    ).evaluate(lbda, 70, solver=elli.Solver2x2)
+
+    check_lbda = np.linspace(200, 1000, 5000)
+    assert_frame_equal(
+        elli.PseudoDielectricFunction(
+            angle=70, lbda=lbda, psi=result.psi, delta=result.delta
+        ).get_dielectric_df(check_lbda),
+        gaussian.get_dielectric_df(check_lbda),
+    )
diff --git a/tests/test_dispersions/Gaussian_custom_values.csv b/tests/test_dispersions/Gaussian_custom_values.csv
index 986b31ff..e7c29e15 100644
--- a/tests/test_dispersions/Gaussian_custom_values.csv
+++ b/tests/test_dispersions/Gaussian_custom_values.csv
@@ -361,7 +361,7 @@ Wavelength,ϵ1,ϵ2
 831.6633266533066,52.01903053678897,136.55462693062188
 832.8657314629259,61.50982033236824,130.0160783020677
 834.0681362725452,69.89656588456884,122.5479996745873
-835.2705410821643,77.08496993240595,114.35943349028668
+835.2705410821643,77.08496993240595,114.35943349028669
 836.4729458917836,83.02311423399975,105.66523431956593
 837.6753507014029,87.69999382616578,96.67719226583463
 838.8777555110221,91.14220090294343,87.59611094162567
diff --git a/tests/test_dispersions/PseudoDielectricFunction_custom_values.csv b/tests/test_dispersions/PseudoDielectricFunction_custom_values.csv
new file mode 100644
index 00000000..67d876be
--- /dev/null
+++ b/tests/test_dispersions/PseudoDielectricFunction_custom_values.csv
@@ -0,0 +1,501 @@
+Wavelength,ϵ1,ϵ2
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diff --git a/tests/test_dispersions/Tanguy_custom_values.csv b/tests/test_dispersions/Tanguy_custom_values.csv
index 9fe0e6bf..37379cdf 100644
--- a/tests/test_dispersions/Tanguy_custom_values.csv
+++ b/tests/test_dispersions/Tanguy_custom_values.csv
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@@ -235,10 +235,10 @@ Wavelength,ϵ1,ϵ2
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@@ -246,14 +246,14 @@ Wavelength,ϵ1,ϵ2
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@@ -261,7 +261,7 @@ Wavelength,ϵ1,ϵ2
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@@ -275,8 +275,8 @@ Wavelength,ϵ1,ϵ2
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@@ -290,7 +290,7 @@ Wavelength,ϵ1,ϵ2
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@@ -301,7 +301,7 @@ Wavelength,ϵ1,ϵ2
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@@ -405,7 +405,7 @@ Wavelength,ϵ1,ϵ2
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@@ -457,7 +457,7 @@ Wavelength,ϵ1,ϵ2
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@@ -477,7 +477,7 @@ Wavelength,ϵ1,ϵ2
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@@ -488,7 +488,7 @@ Wavelength,ϵ1,ϵ2
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diff --git a/tests/test_dispersions/Tanguy_default.csv b/tests/test_dispersions/Tanguy_default.csv
index 6d5ae3ee..73b03df2 100644
--- a/tests/test_dispersions/Tanguy_default.csv
+++ b/tests/test_dispersions/Tanguy_default.csv
@@ -7,32 +7,32 @@ Wavelength,ϵ1,ϵ2
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