Refactor baskets to use parameters

pynam/baskets.py

@@ -0,0 +1,43 @@
+class CalculationConstants(object):
+	"""Holds physical constants, in SI units
+	"""
+
+	def __init__(self, epsilon_0=8.854e-12, h_bar=1.0546e-34, c_light=3e8, electron_mass=9.10938356e-31):
+		"""Initialises constants in SI units, with sensible defaults
+
+		:param epsilon_0:
+		:param h_bar:
+		:param c_light:
+		:param electron_mass:
+		"""
+
+		self.epsilon_0 = epsilon_0
+		self.h_bar = h_bar
+		self.c_light = c_light
+		self.electron_mass = electron_mass
+
+
+class CalculationParams(object):
+	"""Holds the parameters describing a calculation, in SI units.
+	"""
+
+	def __init__(self, omega: float = None, omega_p: float = None, tau: float = None, v_f: float = None,
+				 t_rel: float = None, t_c: float = None, dipole_moment: float = None):
+		"""Creates parameter object, SI units
+
+		:param omega:
+		:param omega_p:
+		:param tau:
+		:param v_f:
+		:param t_rel:
+		:param t_c:
+		:param dipole_moment:
+		"""
+
+		self.omega = omega
+		self.omega_p = omega_p
+		self.tau = tau
+		self.v_f = v_f
+		self.t_rel = t_rel
+		self.t_c = t_c
+		self.dipole_moment = dipole_moment

pynam/dielectric/__init__.py

@@ -1 +1,2 @@
-from pynam.dielectric.nam_dielectric_coefficient_approximator import get_nam_dielectric_coefficients
+from pynam.dielectric.nam_dielectric_coefficient_approximator import get_nam_dielectric
+from pynam.dielectric.lindhard_dielectric import get_lindhard_dielectric

pynam/dielectric/lindhard_dielectric.py

@@ -0,0 +1,58 @@
+import numpy as np
+from pynam.baskets import CalculationConstants, CalculationParams
+
+LINDHARD_SERIES_THRESHOLD = 1e4
+
+
+class LindhardDielectric(object):
+	def __init__(self,
+				 params: CalculationParams,
+				 constants: CalculationConstants = CalculationConstants(),
+				 thres=LINDHARD_SERIES_THRESHOLD):
+		self.series_threshold = thres
+		self.omega = params.omega
+		self.v_f = params.v_f
+		self.omega_p = params.omega_p
+		self.tau = params.tau
+		self.c_light = constants.c_light
+
+		self.s = 1 / (self.tau * self.omega)
+		self.prefactor = 3 * (self.omega_p ** 2) / (self.omega ** 2)
+
+	def get_eps(self):
+
+		def eps_lindhard(u_inverse_wavelength: float) -> complex:
+			""" the lindhard dielectric function
+
+			:param u_inverse_wavelength: u is in units of the reciprocal vacuum wavelength (omega / c_light)
+			:return: returns the value of epsilon, dimensionless
+			"""
+
+			# converts u from inverse vacuum wavelength to inverse mean free path
+			u = u_inverse_wavelength * self.v_f / self.c_light
+
+			if u < LINDHARD_SERIES_THRESHOLD * self.c_light / self.omega:
+				return eps_series(u)
+			else:
+				return eps_full_lindhard(u)
+
+		def eps_series(u: float) -> complex:
+			rel_value = (
+					(1j / (3 * (self.s - 1j))) + u ** 2 * ((-9j + 5 * self.s) / (45 * (-1j + self.s) ** 3))
+			)
+			return 1 + (self.prefactor * rel_value)
+
+		def eps_full_lindhard(u: float) -> complex:
+
+			log_value = np.log((1 - u + (self.s * 1j)) / (1 + u + (self.s * 1j)))
+
+			rel_value = (1 + ((1 + (self.s * 1j)) / (2 * u)) * log_value) / (1 + ((self.s * 1j) / (2 * u)) * log_value)
+
+			return 1 + (self.prefactor / (u ** 2)) * rel_value
+
+		return eps_lindhard
+
+
+def get_lindhard_dielectric(params: CalculationParams,
+							constants: CalculationConstants = CalculationConstants()):
+	return LindhardDielectric(params, constants).get_eps()

pynam/dielectric/nam_dielectric_coefficient_approximator.py

@@ -2,6 +2,8 @@ import numpy as np
 import pynam.dielectric.sigma_nam
 import pynam.dielectric.low_k_nam
 
+from pynam.baskets import CalculationParams, CalculationConstants
+
 from typing import Tuple
 
 FIXED_LARGE_MOMENTUM = 1e8
@@ -103,3 +105,15 @@ def get_nam_dielectric_coefficients(
 	c, d = get_big_momentum_coefficients(dedim)
 
 	return NamDielectricCoefficients(a, b, c, d)
+
+
+def get_nam_dielectric(u_c: float, params: CalculationParams, constants: CalculationConstants = CalculationConstants()):
+	sigma_n = params.omega_p**2 * params.tau / (4 * np.pi)
+	coeffs = get_nam_dielectric_coefficients(params.omega,
+											 sigma_n,
+											 params.tau,
+											 params.v_f,
+											 params.t_rel * params.t_c,
+											 params.t_c,
+											 constants.c_light)
+	return coeffs.eps(u_c)

tests/dielectric/test_lindhard_dielectric.py

@@ -0,0 +1,24 @@
+import pynam.dielectric
+import numpy as np
+import pytest
+from pynam.baskets import CalculationParams
+
+
+def get_common_lindhard_dielectric():
+	params = CalculationParams(omega=1e9, omega_p=3.5e15, tau=1e-14, v_f=2e6)
+	return pynam.dielectric.get_lindhard_dielectric(params)
+
+
+@pytest.mark.parametrize("test_input,expected", [
+	(10, -1222.185185062794 + 1.2249999998777178e8j),
+	(1000, 16924.14814718176 + 1.2250000020552777e8j),
+	(1e8, 83.687499999706 + 0.00022417398943752126j)
+])
+def test_lindhard_dielectric(test_input, expected):
+
+	eps_to_test = get_common_lindhard_dielectric()
+
+	np.testing.assert_almost_equal(
+		eps_to_test(test_input), expected,
+		decimal=6, err_msg='b function is off'
+	)

tests/dielectric/test_nam_dielectric_coefficient_approximator.py

@@ -1,6 +1,7 @@
 import pytest
 import numpy as np
 import pynam.dielectric.nam_dielectric_coefficient_approximator
+from pynam.baskets import CalculationParams
 
 
 @pytest.mark.parametrize("test_input,expected", [
@@ -14,7 +15,6 @@ import pynam.dielectric.nam_dielectric_coefficient_approximator
 	)
 ])
 def test_dedimensionalise_parameters(test_input, expected):
-
 	actual_parameters = pynam.dielectric.nam_dielectric_coefficient_approximator.get_dedimensionalised_parameters(
 		*test_input)
 
@@ -52,7 +52,6 @@ def test_dedimensionalise_parameters(test_input, expected):
 	)
 ])
 def test_nam_coefficients(test_input, expected):
-
 	actual_coefficients = pynam.dielectric.nam_dielectric_coefficient_approximator.get_nam_dielectric_coefficients(
 		*test_input)
 
@@ -81,14 +80,14 @@ def test_nam_coefficients(test_input, expected):
 
 def test_nam_eps():
 	u_c = 1e15
-	eps_to_test = pynam.dielectric.nam_dielectric_coefficient_approximator.get_nam_dielectric_coefficients(
+	eps_to_test = pynam.dielectric.nam_dielectric_coefficient_approximator.get_nam_dielectric(u_c, CalculationParams(
-		1e9,
+		omega=1e9,
-		1e16,
+		omega_p=3.54491e15,
-		1e-14,
+		tau=1e-14,
-		2e6,
+		v_f=2e6,
-		0.8e11,
+		t_rel=0.8,
-		1e11,
+		t_c=1e11
-		3e8).eps(u_c)
+	))
 
 	np.testing.assert_allclose(
 		eps_to_test(10), -3.789672906817707e10 + 3.257134605133221e8j,