peritheos 0.1.0__tar.gz → 0.2.0__tar.gz

{peritheos-0.1.0 → peritheos-0.2.0}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: peritheos
-Version: 0.1.0
+Version: 0.2.0
 Summary: A library for thermodynamic equations of state calculations
 Author-email: Clemens Prescher <clemens.prescher@gmail.com>
 License-Expression: MIT
@@ -36,7 +36,7 @@ A Python library for thermodynamic equations of state calculations for solid mat
   - Vinet
   - Holzapfel
 - Thermal equations of state (EOS) implementations
-  - Sokolova 2016
+  - Sokolova 2016, including its complete thermal-pressure parameter set
 
 ## Unit conventions
 

{peritheos-0.1.0 → peritheos-0.2.0}/README.md

@@ -9,7 +9,7 @@ A Python library for thermodynamic equations of state calculations for solid mat
   - Vinet
   - Holzapfel
 - Thermal equations of state (EOS) implementations
-  - Sokolova 2016
+  - Sokolova 2016, including its complete thermal-pressure parameter set
 
 ## Unit conventions
 

{peritheos-0.1.0 → peritheos-0.2.0}/peritheos/__init__.py

@@ -1,3 +1,3 @@
 """Peritheos: thermodynamic equations of state calculations."""
 
-__version__ = "0.1.0"
+__version__ = "0.2.0"

{peritheos-0.1.0 → peritheos-0.2.0}/peritheos/eos/thermal/sokolova2016.py

@@ -27,9 +27,20 @@ class Sokolova2016(ThermalEOS):
         m: float,
         g: float,
         e_0: float,
+        beta: float = 0.0,
+        QBo: float = 1.0,
+        d: float = 1.0,
+        mb: float = 0.0,
+        QB1o: float = 1.0,
+        d1: float = 1.0,
+        mb1: float = 0.0,
     ):
         """
-        Original thermal pressure equation from sokolova et al. 2016.
+        Thermal pressure equation from Sokolova et al. (2016).
+
+        The optional ``beta`` and Bose-mode parameters reproduce the complete
+        pressure expression in the original calculation model. Their defaults
+        preserve the reduced form used by existing Peritheos releases.
 
         Parameters
         ----------
@@ -45,20 +56,28 @@ class Sokolova2016(ThermalEOS):
             Einstein characteristic temperature, Theta_02 in [K]
         mE2 : float
             The second Einstein number
-        TK : float
-            Temperature in [K]
         delta : float
             Additive normalizing constant for the Gruneisen parameter
         t : float
             Generalized Gruneisen parameter
         a_0 : float
-            Intrinsic anharmonicity parameter (10e-6 [K])
+            Intrinsic anharmonicity parameter in 10^-6 K^-1
         m : float
             Anharmonic analogue of the Grüneisen parameter
         g : float
             Electronic analogue of the Grüneisen parameter
         e_0 : float
-            Free electrons parameter (10e-6 [K])
+            Free-electron parameter in 10^-6 K^-1
+        beta : float
+            Volume-dependent correction to ``t``. The model uses
+            ``t - beta * (V/V0)^(1/3)``.
+        QBo, QB1o : float
+            Reference characteristic temperatures of the two generalized
+            Bose-Einstein modes in [K].
+        d, d1 : float
+            Positive dispersion parameters for the Bose-Einstein modes.
+        mb, mb1 : float
+            Non-negative multiplicities of the Bose-Einstein modes.
         """
         if not isinstance(rt_eos, Holzapfel):
             raise TypeError("Sokolova2016 requires a Holzapfel room-temperature EOS")
@@ -76,6 +95,15 @@ class Sokolova2016(ThermalEOS):
         self.m = validate_finite_scalar(m, "m")
         self.g = validate_finite_scalar(g, "g")
         self.e_0 = validate_finite_scalar(e_0, "e_0")
+        self.beta = validate_finite_scalar(beta, "beta")
+        self.QBo = validate_positive_scalar(QBo, "QBo")
+        self.d = validate_positive_scalar(d, "d")
+        self.mb = validate_finite_scalar(mb, "mb")
+        self.QB1o = validate_positive_scalar(QB1o, "QB1o")
+        self.d1 = validate_positive_scalar(d1, "d1")
+        self.mb1 = validate_finite_scalar(mb1, "mb1")
+        if self.mb < 0 or self.mb1 < 0:
+            raise ValueError("Bose-Einstein multiplicities must not be negative")
 
     def thermal_pressure(self, V: NumericType, T: NumericType) -> NumericType:
         """
@@ -107,27 +135,35 @@ class Sokolova2016(ThermalEOS):
         KT = self.rt_eos.bulk_modulus(V)
         kkx = self.rt_eos.bulk_modulus_derivative(V)
 
-        # Equation (10) - seems not the same as in the original paper
-        gamV = (-3 * KT + 2 * Px * self.t + 9 * KT * kkx - 6 * self.t * KT) / 6 / (
-            3 * KT - 2 * Px * self.t
+        # Equation (10), following the original calculation model.
+        generalized_t = self.t - self.beta * np.cbrt(x)
+        gamV = (
+            -3 * KT + 2 * Px * generalized_t + 9 * KT * kkx - 6 * generalized_t * KT
+        ) / 6 / (
+            3 * KT - 2 * Px * generalized_t
         ) + self.delta
 
-        # Exponent part in equation (9) - However this is not the correct value - the Excel spreadsheet
-        # calculation has a more elaborate calculation included
-
-        # expp_test = np.exp(0.5 * ao * TK * 1e6 * (V / V0) ** (1 / 3))
-        expp = np.exp(I_gamV(x, self.delta, self.t, self.rt_eos))
+        # Exponent in equation (9), obtained by integrating gamma(V) / V.
+        expp = np.exp(I_gamV(x, self.delta, self.t, self.rt_eos, self.beta))
 
         # Equation (9)
+        QB = self.QBo * expp
+        QB1 = self.QB1o * expp
         QE1 = self.QE1o * expp
         QE2 = self.QE2o * expp
 
         # Equation (12) for the different Einstein contributions at the temperature TK
+        PB = self.mb * R * (_bose_energy(QB, T, self.d) * gamV / V)
+        PB1 = self.mb1 * R * (_bose_energy(QB1, T, self.d1) * gamV / V)
         PE1 = self.mE1 * R * (_einstein_energy(QE1, T) * gamV / V)
 
         PE2 = self.mE2 * R * (_einstein_energy(QE2, T) * gamV / V)
 
         # Equation (12) for the different Einstein contributions at the reference temperature
+        PBr = self.mb * R * (_bose_energy(QB, self.Tr, self.d) * gamV / V)
+        PB1r = self.mb1 * R * (
+            _bose_energy(QB1, self.Tr, self.d1) * gamV / V
+        )
         PE1r = self.mE1 * R * (_einstein_energy(QE1, self.Tr) * gamV / V)
 
         PE2r = self.mE2 * R * (_einstein_energy(QE2, self.Tr) * gamV / V)
@@ -159,7 +195,7 @@ class Sokolova2016(ThermalEOS):
         )
 
         # R [J mol^-1 K^-1] divided by V [J bar^-1 mol^-1] produces bar.
-        Pth_bar = PE1 + PE2 - PE1r - PE2r + Pee + Pea
+        Pth_bar = PB + PB1 + PE1 + PE2 - PBr - PB1r - PE1r - PE2r + Pee + Pea
         Pth_gpa = Pth_bar / 10000
         if Pth_gpa.ndim == 0:
             return float(Pth_gpa)
@@ -174,7 +210,23 @@ def _einstein_energy(theta, temperature):
     return theta / 2 + thermal_part
 
 
-def I_gamV(x, delta, t, rt_eos):
+def _bose_energy(theta, temperature, dispersion):
+    """Return generalized Bose-mode energy in kelvin without overflow."""
+    exponent = dispersion * np.log1p(theta / (temperature * dispersion))
+    decay = np.exp(-exponent)
+    occupation = decay / (-np.expm1(-exponent))
+    zero_point = theta * (dispersion - 1) / (2 * dispersion)
+    thermal_part = (
+        temperature
+        * theta
+        * dispersion
+        * occupation
+        / (temperature * dispersion + theta)
+    )
+    return zero_point + thermal_part
+
+
+def I_gamV(x, delta, t, rt_eos, beta=0.0):
     """
     Integral of the Gruneisen parameter over the volume ratio (from x to 1).
 
@@ -188,6 +240,8 @@ def I_gamV(x, delta, t, rt_eos):
         Generalized Gruneisen parameter
     rt_eos : RT_EOS
         room temperature equation of state object used for the calculation
+    beta : float
+        Volume-dependent correction to ``t``
 
     Returns
     -------
@@ -201,7 +255,7 @@ def I_gamV(x, delta, t, rt_eos):
         Px_x = rt_eos.pressure(x * V0)
         KT_x = rt_eos.bulk_modulus(x * V0)
         kkx_x = rt_eos.bulk_modulus_derivative(x * V0)
-        return f_gamV(x, Px_x, KT_x, kkx_x, delta, t)
+        return f_gamV(x, Px_x, KT_x, kkx_x, delta, t, beta)
 
     x_values = np.asarray(x, dtype=float)
     if not np.all(np.isfinite(x_values)) or np.any(x_values <= 0):
@@ -214,7 +268,7 @@ def I_gamV(x, delta, t, rt_eos):
     return integrals
 
 
-def f_gamV(x, Px, KT, kkx, delta, t):
+def f_gamV(x, Px, KT, kkx, delta, t, beta=0.0):
     """
     Helper function to calculate the Gruneisen parameter at a given temperature and pressure.
 
@@ -230,13 +284,21 @@ def f_gamV(x, Px, KT, kkx, delta, t):
         Bulk modulus derivative at temperature
     delta: float
         Additive normalizing constant for the Gruneisen parameter
-    gb: float
+    t: float
         Generalized Gruneisen parameter
+    beta: float
+        Volume-dependent correction to ``t``
     """
+    generalized_t = t - beta * np.cbrt(x)
     f_gamV_value = (
         delta
-        + (-3 * KT + 2 * Px * t + 9 * KT * kkx - 6 * t * KT)
-        / (6 * (3 * KT - 2 * Px * t))
+        + (
+            -3 * KT
+            + 2 * Px * generalized_t
+            + 9 * KT * kkx
+            - 6 * generalized_t * KT
+        )
+        / (6 * (3 * KT - 2 * Px * generalized_t))
     ) / x
 
     return f_gamV_value

{peritheos-0.1.0 → peritheos-0.2.0}/peritheos.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: peritheos
-Version: 0.1.0
+Version: 0.2.0
 Summary: A library for thermodynamic equations of state calculations
 Author-email: Clemens Prescher <clemens.prescher@gmail.com>
 License-Expression: MIT
@@ -36,7 +36,7 @@ A Python library for thermodynamic equations of state calculations for solid mat
   - Vinet
   - Holzapfel
 - Thermal equations of state (EOS) implementations
-  - Sokolova 2016
+  - Sokolova 2016, including its complete thermal-pressure parameter set
 
 ## Unit conventions
 

{peritheos-0.1.0 → peritheos-0.2.0}/peritheos.egg-info/SOURCES.txt

@@ -10,8 +10,6 @@ peritheos.egg-info/dependency_links.txt
 peritheos.egg-info/requires.txt
 peritheos.egg-info/top_level.txt
 peritheos/eos/__init__.py
-peritheos/eos/_reference/__init__.py
-peritheos/eos/_reference/sokolova2016.py
 peritheos/eos/rt/__init__.py
 peritheos/eos/rt/bm.py
 peritheos/eos/rt/holzapfel.py

{peritheos-0.1.0 → peritheos-0.2.0}/tests/test_thermal_sokolova.py

@@ -5,7 +5,6 @@ from peritheos.eos.thermal.sokolova2016 import (
     I_gamV,
 )
 
-import peritheos.eos._reference.sokolova2016 as sokolova2016_original
 from peritheos.eos.rt.holzapfel import Holzapfel
 from peritheos.eos.thermal.sokolova2016 import Sokolova2016
 
@@ -36,80 +35,15 @@ T = 3000  # in K
 x = V / V0
 
 
-def test_original_thermal_pressure_calculation():
-    expp = 1.09427641040855
-    Pth = sokolova2016_original.P_thermal(
-        n,
-        z,
-        V0,
-        K0_kbar,
-        K0_prime,
-        Tr,
-        x,
-        expp,
-        V,
-        1,
-        1,
-        0,
-        1,
-        1,
-        0,
-        Theta_1,
-        m1,
-        Theta_2,
-        m2,
-        T,
-        delta,
-        0,
-        t,
-        a_0,
-        m,
-        g,
-        e_0,
-    )
-    assert np.isclose(Pth, 148604.90047369, rtol=1e-4)
-
-
-def test_compare_original_with_modified_thermal_pressure_calculation():
-    # original implementation
-    expp = 1.09427641040855
-    P1 = sokolova2016_original.P_thermal(
-        n,
-        z,
-        V0,
-        K0_kbar,
-        K0_prime,
-        Tr,
-        x,
-        expp,
-        V,
-        1,
-        1,
-        0,
-        1,
-        1,
-        0,
-        Theta_1,
-        m1,
-        Theta_2,
-        m2,
-        T,
-        delta,
-        0,
-        t,
-        a_0,
-        m,
-        g,
-        e_0,
-    )
-
-    # class based implementation
+def test_diamond_thermal_pressure_regression():
     rt_eos = Holzapfel(V0, K0, K0_prime, n, z)
     sokolova_eos = Sokolova2016(
         rt_eos, Tr, Theta_1, m1, Theta_2, m2, delta, t, a_0, m, g, e_0
     )
-    P2 = sokolova_eos.thermal_pressure(V, T)
-    assert np.isclose(P1 / 10000, P2)
+
+    assert np.isclose(
+        sokolova_eos.thermal_pressure(V, T), 14.860490047369, rtol=1e-4
+    )
 
 
 def test_f_gamV():
@@ -124,10 +58,7 @@ def test_f_gamV():
     g0 = delta
     gb = t
 
-    gamV0_1 = sokolova2016_original.f_gamV(x, n, z, V0, K0_kbar, K0_prime, g0, gb, 0)
-    gamV0_2 = f_gamV(x, Px, KT, kkx, g0, gb)
-
-    assert np.isclose(gamV0_1, gamV0_2)
+    assert np.isclose(f_gamV(x, Px, KT, kkx, g0, gb), 0.879820464953846)
 
 
 def test_I_gamV_compression():
@@ -139,11 +70,9 @@ def test_I_gamV_compression():
     g0 = delta
     gb = t
 
-    I_gamV_1 = sokolova2016_original.I_gamV(z, n, x, V0, K0_kbar, K0_prime, g0, gb, 0)
-    I_gamV_2 = I_gamV(x, g0, gb, rt_eos=rt_eos)
+    integral = I_gamV(x, g0, gb, rt_eos=rt_eos)
 
-    assert np.isclose(I_gamV_1, I_gamV_2)
-    assert np.isclose(np.exp(I_gamV_2), 1.09427641040855)
+    assert np.isclose(np.exp(integral), 1.09427641040855)
 
 
 def test_I_gamV_expansion():
@@ -155,11 +84,9 @@ def test_I_gamV_expansion():
     g0 = delta
     gb = t
 
-    I_gamV_1 = sokolova2016_original.I_gamV(z, n, x, V0, K0_kbar, K0_prime, g0, gb, 0)
-    I_gamV_2 = I_gamV(x, g0, gb, rt_eos=rt_eos)
+    integral = I_gamV(x, g0, gb, rt_eos=rt_eos)
 
-    assert np.isclose(I_gamV_1, I_gamV_2)
-    assert np.isclose(np.exp(I_gamV_2), 0.910574451622214)
+    assert np.isclose(np.exp(integral), 0.910574451622214)
 
 
 def test_I_gamV_multiple_volumes():
@@ -175,6 +102,94 @@ def test_I_gamV_multiple_volumes():
     assert len(I_gamV_1) == len(V)
 
 
+def test_complete_pressure_terms_regression():
+    """Exercise pressure terms that were previously omitted from the class API."""
+    rt_eos = Holzapfel(V0, K0, K0_prime, n, z)
+    parameters = {
+        "beta": 0.35,
+        "QBo": 480.0,
+        "d": 2.4,
+        "mb": 0.75,
+        "QB1o": 1120.0,
+        "d1": 1.6,
+        "mb1": 0.4,
+        "a_0": 5.2,
+        "m": 1.3,
+        "g": 0.8,
+        "e_0": 2.7,
+    }
+    eos = Sokolova2016(
+        rt_eos,
+        Tr,
+        Theta_1,
+        m1,
+        Theta_2,
+        m2,
+        delta,
+        t,
+        parameters["a_0"],
+        parameters["m"],
+        parameters["g"],
+        parameters["e_0"],
+        beta=parameters["beta"],
+        QBo=parameters["QBo"],
+        d=parameters["d"],
+        mb=parameters["mb"],
+        QB1o=parameters["QB1o"],
+        d1=parameters["d1"],
+        mb1=parameters["mb1"],
+    )
+
+    expected_pressures = (
+        (0.72, 900.0, 3.097984574947913),
+        (0.88, 2400.0, 17.277569642979014),
+        (1.05, 700.0, 2.6221802405808816),
+    )
+    for volume_ratio, temperature, expected_pressure in expected_pressures:
+        volume = V0 * volume_ratio
+
+        assert np.isclose(
+            eos.thermal_pressure(volume, temperature),
+            expected_pressure,
+            rtol=1e-4,
+            atol=1e-7,
+        )
+
+
+@pytest.mark.parametrize(
+    ("keyword", "value"),
+    [
+        ("QBo", 0),
+        ("d", -1),
+        ("mb", -0.1),
+        ("QB1o", np.nan),
+        ("d1", 0),
+        ("mb1", -1),
+        ("beta", np.inf),
+    ],
+)
+def test_complete_pressure_parameters_are_validated(keyword, value):
+    rt_eos = Holzapfel(V0, K0, K0_prime, n, z)
+    kwargs = {keyword: value}
+
+    with pytest.raises(ValueError):
+        Sokolova2016(
+            rt_eos,
+            Tr,
+            Theta_1,
+            m1,
+            Theta_2,
+            m2,
+            delta,
+            t,
+            a_0,
+            m,
+            g,
+            e_0,
+            **kwargs,
+        )
+
+
 def test_thermal_pressure_multiple_volumes_single_temperature():
     rt_eos = Holzapfel(V0, K0, K0_prime, n, z)
     sokolova_eos = Sokolova2016(

peritheos-0.1.0/peritheos/eos/_reference/sokolova2016.py

@@ -1,527 +0,0 @@
-"""
-Original thermal pressure equation of states formalisms from Sokolova et al. 2016.
-"""
-
-import numpy as np
-
-
-def P_thermal(
-    n,
-    z,
-    Vo,
-    Ko,
-    kk,
-    Tr,
-    x,
-    expp,
-    V,
-    QBo,
-    d,
-    mb,
-    QB1o,
-    d1,
-    mb1,
-    QE1o,
-    mE1,
-    QE2o,
-    mE2,
-    TK,
-    gamVo,
-    beta,
-    gb,
-    ao,
-    m,
-    mm,
-    ae,
-):
-    """
-    Original thermal pressure equation from sokolova et al. 2016.
-
-    Parameters
-    ----------
-    n : float
-        Number of atoms in the chemical formula
-    z : float
-        Atomic number of the chemical formula unit
-    Vo : float
-        Reference volume in [JBar^-1] (same as [cm^3/mol]/10)
-    Ko : float
-        Bulk modulus at reference volume [kbar]
-    kk : float
-        Bulk modulus derivative at reference volume
-    Tr : float
-        Reference temperature in [K] for the EOS (typically 298.15 K)
-    x : float
-        Fractional volume (V/Vo)
-    expp : float
-        unused in function
-    V : float
-        Volume in [JBar^-1] (same as [cm^3/mol]/10)
-    QBo : float
-        should be 1
-    d : float
-        should be 1
-    mb : float
-        should be 0
-    QB1o : float
-        should be 1
-    d1 : float
-        should be 1
-    mb1 : float
-        should be 0
-    QE1o : float
-        Einstein characteristic temperature, Theta_1 in [K]
-    mE1 : float
-        The first Einstein number
-    QE2o : float
-        Einstain characteristic temperature, Theta_02 in [K]
-    mE2 : float
-        The second Einstein number
-    TK : float
-        Temperature in [K]
-    gamVo : float
-        Additive normalizing constant for the Gruneisen parameter, (given as delta in Sokolova et al. 2016)
-    beta : float
-        Should be 0
-    gb : float
-        Generalized Gruneisen parameter, given as t in Sokolova et al. 2016
-    ao : float
-        Intrinsic anharmonicity parameter (10e-6 [K]), given as a_0 in Sokolova et al. 2016
-    m : float
-        Anharmonic analogue of the Grüneisen parameter
-    mm : float
-        Electronic analogue of the Grüneisen parameter, given as g in Sokolova et al. 2016
-    ae : float
-        Free electrons parameter (10e-6 [K]), given as e_0 in Sokolova et al. 2016
-
-    Returns
-    -------
-    Pth : float
-        Thermal pressure in [bar]
-    """
-    R = 8.31451
-
-    fw = -np.log(3 * Ko / 10 / (1003.6 * (z * n / (Vo * 10)) ** (5 / 3)))
-    ff = x ** (1 / 3)
-    aa = 1.5 * (kk - 3) - fw
-    Px = (
-        3
-        * Ko
-        * 1000
-        * np.exp(fw * (1 - ff))
-        * (1 / ff**5 - 1 / ff**4)
-        * (1 + aa * ff - aa * ff**2)
-    )
-    KT = (
-        Ko
-        * 1000
-        / ff**6
-        * np.exp(fw * (1 - ff))
-        * (
-            (-5 / ff**2 + 4 / ff) * (1 + aa * ff - aa * ff**2)
-            + (1 / ff - 1) * (1 + aa * ff - aa * ff**2) * (-fw)
-            + (1 / ff - 1) * (aa - 2 * aa * ff)
-        )
-        * (-x)
-    )
-    ex = (
-        3
-        / ff**4
-        * Ko
-        * 1000
-        * np.exp(fw * (1 - ff))
-        * (
-            (-5 / ff**2 + 4 / ff) * (1 + aa * ff - aa * ff**2)
-            - (1 / ff - 1) * (1 + aa * ff - aa * ff**2) * fw
-            + (1 / ff - 1) * (aa - 2 * aa * ff)
-        )
-    )
-    ex1 = (
-        1
-        / ff**3
-        * Ko
-        * 1000
-        * np.exp(fw * (1 - ff))
-        * fw
-        * (
-            (-5 / ff**2 + 4 / ff) * (1 + aa * ff - aa * ff**2)
-            - (1 / ff - 1) * (1 + aa * ff - aa * ff**2) * fw
-            + (1 / ff - 1) * (aa - 2 * aa * ff)
-        )
-    )
-    ex2 = (
-        Ko
-        * 1000
-        * np.exp(fw * (1 - ff))
-        * (
-            (10 / ff**3 - 4 / ff**2) * (1 + aa * ff - aa * ff**2)
-            + (-5 / ff**2 + 4 / ff) * (aa - 2 * aa * ff)
-            + fw / ff**2 * (1 + aa * ff - aa * ff**2)
-            - (1 / ff - 1) * (aa - 2 * aa * ff) * fw
-            - (aa - 2 * aa * ff) / ff**2
-            - 2 * aa * (1 / ff - 1)
-        )
-        / ff**3
-    )
-    kkx = (ex + ex1 - ex2) / (-KT / ff) / 3
-
-    gt = gb - beta * x ** (1 / 3)
-    gtx = -beta / 3 * x ** (-2 / 3)
-    gamV = (-3 * KT + 2 * Px * gt + 9 * KT * kkx - 6 * gt * KT) / 6 / (
-        3 * KT - 2 * Px * gt
-    ) + gamVo
-    ff2 = (x + 0.00001) ** (1 / 3)
-    KT2 = (
-        Ko
-        * 1000
-        / ff2**6
-        * np.exp(fw * (1 - ff2))
-        * (
-            (-5 / ff2**2 + 4 / ff2) * (1 + aa * ff2 - aa * ff2**2)
-            + (1 / ff2 - 1) * (1 + aa * ff2 - aa * ff2**2) * (-fw)
-            + (1 / ff2 - 1) * (aa - 2 * aa * ff2)
-        )
-        * (-(x + 0.00001))
-    )
-    ex = (
-        3
-        / ff2**4
-        * Ko
-        * 1000
-        * np.exp(fw * (1 - ff2))
-        * (
-            (-5 / ff2**2 + 4 / ff2) * (1 + aa * ff2 - aa * ff2**2)
-            - (1 / ff2 - 1) * (1 + aa * ff2 - aa * ff2**2) * fw
-            + (1 / ff2 - 1) * (aa - 2 * aa * ff2)
-        )
-    )
-    ex1 = (
-        1
-        / ff2**3
-        * Ko
-        * 1000
-        * np.exp(fw * (1 - ff2))
-        * fw
-        * (
-            (-5 / ff2**2 + 4 / ff2) * (1 + aa * ff2 - aa * ff2**2)
-            - (1 / ff2 - 1) * (1 + aa * ff2 - aa * ff2**2) * fw
-            + (1 / ff2 - 1) * (aa - 2 * aa * ff2)
-        )
-    )
-    ex2 = (
-        Ko
-        * 1000
-        * np.exp(fw * (1 - ff2))
-        * (
-            (10 / ff2**3 - 4 / ff2**2) * (1 + aa * ff2 - aa * ff2**2)
-            + (-5 / ff2**2 + 4 / ff2) * (aa - 2 * aa * ff2)
-            + fw / ff2**2 * (1 + aa * ff2 - aa * ff2**2)
-            - (1 / ff2 - 1) * (aa - 2 * aa * ff2) * fw
-            - (aa - 2 * aa * ff2) / ff2**2
-            - 2 * aa * (1 / ff2 - 1)
-        )
-        / ff2**3
-    )
-    kkx2 = (ex + ex1 - ex2) / (-KT2 / ff2) / 3
-    ff1 = (x - 0.00001) ** (1 / 3)
-    KT1 = (
-        Ko
-        * 1000
-        / ff1**6
-        * np.exp(fw * (1 - ff1))
-        * (
-            (-5 / ff1**2 + 4 / ff1) * (1 + aa * ff1 - aa * ff1**2)
-            + (1 / ff1 - 1) * (1 + aa * ff1 - aa * ff1**2) * (-fw)
-            + (1 / ff1 - 1) * (aa - 2 * aa * ff1)
-        )
-        * (-(x - 0.00001))
-    )
-    ex = (
-        3
-        / ff1**4
-        * Ko
-        * 1000
-        * np.exp(fw * (1 - ff1))
-        * (
-            (-5 / ff1**2 + 4 / ff1) * (1 + aa * ff1 - aa * ff1**2)
-            - (1 / ff1 - 1) * (1 + aa * ff1 - aa * ff1**2) * fw
-            + (1 / ff1 - 1) * (aa - 2 * aa * ff1)
-        )
-    )
-    ex1 = (
-        1
-        / ff1**3
-        * Ko
-        * 1000
-        * np.exp(fw * (1 - ff1))
-        * fw
-        * (
-            (-5 / ff1**2 + 4 / ff1) * (1 + aa * ff1 - aa * ff1**2)
-            - (1 / ff1 - 1) * (1 + aa * ff1 - aa * ff1**2) * fw
-            + (1 / ff1 - 1) * (aa - 2 * aa * ff1)
-        )
-    )
-    ex2 = (
-        Ko
-        * 1000
-        * np.exp(fw * (1 - ff1))
-        * (
-            (10 / ff1**3 - 4 / ff1**2) * (1 + aa * ff1 - aa * ff1**2)
-            + (-5 / ff1**2 + 4 / ff1) * (aa - 2 * aa * ff1)
-            + fw / ff1**2 * (1 + aa * ff1 - aa * ff1**2)
-            - (1 / ff1 - 1) * (aa - 2 * aa * ff1) * fw
-            - (aa - 2 * aa * ff1) / ff1**2
-            - 2 * aa * (1 / ff1 - 1)
-        )
-        / ff1**3
-    )
-    kkx1 = (ex + ex1 - ex2) / (-KT1 / ff1) / 3
-
-    dkkdx = (kkx2 - kkx1) / (0.00002)
-
-    qV = (
-        -1
-        / 2
-        * (
-            -6 * KT * kkx**2 * Px * gt / x
-            + 6 * KT * dkkdx * Px * gt
-            + 6 * KT * kkx * KT * gt / x
-            - 6 * KT * kkx * Px * gtx
-            + 4 * gt**2 * KT * kkx * Px / x
-            - 4 * gt**2 * KT**2 / x
-            - 9 * KT**2 * dkkdx
-            + 6 * gtx * KT**2
-        )
-        / (3 * KT - 2 * Px * gt) ** 2
-        * x
-        / gamV
-    )
-    a = ao / 1000000 * x**m
-
-    QB = QBo * expp
-    QB1 = QB1o * expp
-    QE1 = QE1o * expp
-    QE2 = QE2o * expp
-
-    ggr = d * np.log(1 + QB / Tr / d)
-    br = 1 / (np.exp(ggr) - 1)
-    ex1r = np.exp(QB / Tr)
-    PBr = (
-        mb * R * ((QB * (d - 1) / 2 / d + Tr * QB * d * br / (Tr * d + QB)) * gamV / V)
-    )
-
-    gg = d * np.log(1 + QB / TK / d)
-    b = 1 / (np.exp(gg) - 1)
-    ex1 = np.exp(QB / TK)
-    PB = mb * R * ((QB * (d - 1) / 2 / d + TK * QB * d * b / (TK * d + QB)) * gamV / V)
-
-    gg1r = d1 * np.log(1 + QB1 / Tr / d1)
-    b1r = 1 / (np.exp(gg1r) - 1)
-    ex2r = np.exp(QB1 / Tr)
-    PB1r = (
-        mb1
-        * R
-        * ((QB1 * (d1 - 1) / 2 / d1 + Tr * QB1 * d1 * b1r / (Tr * d1 + QB1)) * gamV / V)
-    )
-
-    gg1 = d1 * np.log(1 + QB1 / TK / d1)
-    b1 = 1 / (np.exp(gg1) - 1)
-    ex2 = np.exp(QB1 / TK)
-    PB1 = (
-        mb1
-        * R
-        * ((QB1 * (d1 - 1) / 2 / d1 + TK * QB1 * d1 * b1 / (TK * d1 + QB1)) * gamV / V)
-    )
-
-    e1 = np.exp(QE1 / TK)
-    PE1 = mE1 * R * ((QE1 / 2 + QE1 / (e1 - 1)) * gamV / V)
-
-    e2 = np.exp(QE2 / TK)
-    PE2 = mE2 * R * ((QE2 / 2 + QE2 / (e2 - 1)) * gamV / V)
-
-    e1r = np.exp(QE1 / Tr)
-    PE1r = mE1 * R * ((QE1 / 2 + QE1 / (e1r - 1)) * gamV / V)
-
-    e2r = np.exp(QE2 / Tr)
-    PE2r = mE2 * R * ((QE2 / 2 + QE2 / (e2r - 1)) * gamV / V)
-    Pea = 3 / 2 * n * R * ao / 1000000 * x ** (m) * (m) / V * (TK**2 - Tr**2)
-    Pee = 3 / 2 * n * R * ae / 1000000 * x ** (mm) * (mm) / V * (TK**2 - Tr**2)
-
-    Pth = PB + PB1 + PE1 + PE2 - PBr - PB1r - PE1r - PE2r + Pee + Pea
-    return Pth
-
-
-def I_gamV(z, n, b, Vo, Ko, kk, gamVo, gb, beta, e=0.001):
-    """
-    Integral of the Gruneisen parameter over the volume.
-
-    Parameters
-    ----------
-    z : float
-        Atomic number of the chemical formula unit
-    n : float
-        Number of atoms in the chemical formula
-    b : float
-        Fractional volume (V/V0)
-    Vo : float
-        Reference volume in [JBar^-1] (same as [cm^3/mol]/10)
-    Ko : float
-        Bulk modulus at reference volume [kbar]
-    kk : float
-        Bulk modulus derivative at reference volume
-    gamVo : float
-        Additive normalizing constant for the Gruneisen parameter, (given as delta in Sokolova et al. 2016)
-    gb : float
-        Generalized Gruneisen parameter, given as t in Sokolova et al. 2016
-    beta : float
-        Anharmonic analogue of the Grüneisen parameter
-    e : float
-        Tolerance for the integration
-
-    Returns
-    -------
-    I_gamV : float
-        Integral of the Gruneisen parameter over the volume
-
-    """
-    # check whether b is greater than 1
-    a = min(b, 1)
-    b = max(b, 1)
-
-    # calculate the integral using the trapezoidal rule
-    s2 = 1
-    h = b - a
-    S = f_gamV(a, n, z, Vo, Ko, kk, gamVo, gb, beta) + f_gamV(
-        b, n, z, Vo, Ko, kk, gamVo, gb, beta
-    )
-
-    while True:
-        s3 = s2
-        h /= 2
-        s1 = 0
-        x = a + h
-
-        while x < b:
-            s1 += 2 * f_gamV(x, n, z, Vo, Ko, kk, gamVo, gb, beta)
-            x += 2 * h
-
-        S += s1
-        s2 = (S + s1) * h / 3
-        error = abs(s3 - s2) / 15
-
-        if error < e:
-            break
-
-    return -s2 if b > 1 else s2
-
-
-def f_gamV(x, n, z, Vo, Ko, kk, gamVo, gb, beta):
-    """
-    Helper function to calculate the Gruneisen parameter at a given temperature and pressure.
-
-    Parameters
-    ----------
-    x : float
-        Fractional volume (V/Vo)
-    n : float
-        Number of atoms in the chemical formula
-    z : float
-        Atomic number of the chemical formula unit
-    Vo : float
-        Reference volume in [JBar^-1] (same as [cm^3/mol]/10)
-    Ko : float
-        Bulk modulus at reference volume [kbar]
-    kk : float
-        Bulk modulus derivative at reference volume
-    gamVo : float
-        Additive normalizing constant for the Gruneisen parameter, (given as delta in Sokolova et al. 2016)
-    gb : float
-        Generalized Gruneisen parameter, given as t in Sokolova et al. 2016
-    beta : float
-        Anharmonic analogue of the Grüneisen parameter
-
-    Returns
-    -------
-    f_gamV_value : float
-        Gruneisen parameter at a given temperature and pressure
-    """
-    fw = -np.log(3 * Ko / 10 / (1003.6 * (z * n / (Vo * 10)) ** (5 / 3)))
-    ff = x ** (1 / 3)
-    aa = 1.5 * (kk - 3) - fw
-
-    KT = (
-        Ko
-        * 1000
-        / ff**6
-        * np.exp(fw * (1 - ff))
-        * (
-            (-5 / ff**2 + 4 / ff) * (1 + aa * ff - aa * ff**2)
-            + (1 / ff - 1) * (1 + aa * ff - aa * ff**2) * (-fw)
-            + (1 / ff - 1) * (aa - 2 * aa * ff)
-        )
-        * (-x)
-    )
-
-    Px = (
-        3
-        * Ko
-        * 1000
-        * np.exp(fw * (1 - ff))
-        * (1 / ff**5 - 1 / ff**4)
-        * (1 + aa * ff - aa * ff**2)
-    )
-
-    ex = (
-        3
-        / ff**4
-        * Ko
-        * 1000
-        * np.exp(fw * (1 - ff))
-        * (
-            (-5 / ff**2 + 4 / ff) * (1 + aa * ff - aa * ff**2)
-            - (1 / ff - 1) * (1 + aa * ff - aa * ff**2) * fw
-            + (1 / ff - 1) * (aa - 2 * aa * ff)
-        )
-    )
-
-    ex1 = (
-        1
-        / ff**3
-        * Ko
-        * 1000
-        * np.exp(fw * (1 - ff))
-        * fw
-        * (
-            (-5 / ff**2 + 4 / ff) * (1 + aa * ff - aa * ff**2)
-            - (1 / ff - 1) * (1 + aa * ff - aa * ff**2) * fw
-            + (1 / ff - 1) * (aa - 2 * aa * ff)
-        )
-    )
-
-    ex2 = (
-        Ko
-        * 1000
-        * np.exp(fw * (1 - ff))
-        * (
-            (10 / ff**3 - 4 / ff**2) * (1 + aa * ff - aa * ff**2)
-            + (-5 / ff**2 + 4 / ff) * (aa - 2 * aa * ff)
-            + fw / ff**2 * (1 + aa * ff - aa * ff**2)
-            - (1 / ff - 1) * (aa - 2 * aa * ff) * fw
-            - (aa - 2 * aa * ff) / ff**2
-            - 2 * aa * (1 / ff - 1)
-        )
-        / ff**3
-    )
-
-    kkx = (ex + ex1 - ex2) / (-KT / ff) / 3
-
-    gt = gb - beta * x ** (1 / 3)
-    gtx = -beta / 3 * x ** (-2 / 3)
-
-    f_gamV_value = (
-        gamVo
-        + (-3 * KT + 2 * Px * gt + 9 * KT * kkx - 6 * gt * KT)
-        / (6 * (3 * KT - 2 * Px * gt))
-    ) / x
-
-    return f_gamV_value