assert Phi=0 at standard state

burnman/classes/anisotropicmineral.py

@@ -204,6 +204,14 @@ def __init__(
  self.anisotropic_params = anisotropic_parameters
  self.psi_function = psi_function
 
+ Psi_Voigt0 = self.psi_function(0.0, 0.0, self.anisotropic_params)[0]
+ if not np.all(Psi_Voigt0 == 0.0):
+ raise ValueError(
+ "All elements of Psi should evaluate to zero at "
+ "standard state. The current array evaluates to: "
+ f"{Psi_Voigt0}"
+ )
+
  # cell_vectors is the transpose of the cell tensor M
  self.cell_vectors_0 = cell_parameters_to_vectors(cell_parameters)
 

burnman/tools/plot.py

@@ -102,12 +102,12 @@ def plot_projected_elastic_properties(
  ticks = []
  lines = []
  for i, prp in enumerate(prps):
- title, item = prp
+ title, values = prp
 
  axes[i].set_title(title)
 
- vmin = np.min(item)
- vmax = np.max(item)
+ vmin = np.min(values)
+ vmax = np.max(values)
  spacing = np.power(10.0, np.floor(np.log10(vmax - vmin)))
  nt = int((vmax - vmin - vmax % spacing + vmin % spacing) / spacing)
  if nt == 1:
@@ -124,14 +124,14 @@ def plot_projected_elastic_properties(
  ticks.append(np.linspace(tmin, tmax, nt))
  contour_sets.append(
  axes[i].contourf(
- theta, r, item, n_divs, cmap=plt.cm.jet_r, vmin=vmin, vmax=vmax
+ theta, r, values, n_divs, cmap=plt.cm.jet_r, vmin=vmin, vmax=vmax
  )
  )
  lines.append(
  axes[i].contour(
- theta, r, item, ticks[-1], colors=("black",), linewidths=(1,)
+ theta, r, values, ticks[-1], colors=("black",), linewidths=(1,)
  )
  )
- axes[i].set_yticks([100])
+ axes[i].set_yticks([])
 
  return contour_sets, ticks, lines

contrib/anisotropic_eos/cubic_fitting_second_form.py

@@ -61,8 +61,8 @@ def psi_func(f, Pth, params):
  Psi = (
  0.0
  + params["a"] * f
- + params["b_1"] * np.exp(params["c_1"] * f)
- + params["b_2"] * np.exp(params["c_2"] * f)
+ + params["b_1"] * (np.exp(params["c_1"] * f) - 1.0)
+ + params["b_2"] * (np.exp(params["c_2"] * f) - 1.0)
  )
  Psi = Psi + Pth / 1.0e9 * (
  params["b_3"] * np.exp(params["c_3"] * f)
@@ -379,8 +379,8 @@ def cubic_misfit(x, imin):
  f'the isotropic model: $V_0$: {m.params["V_0"]*1.e6:.5f} cm$^3$/mol, '
  f'$K_0$: {m.params["K_0"]/1.e9:.5f} GPa, '
  f'$K\'_0$: {m.params["Kprime_0"]:.5f}, '
- f'$\Theta_0$: {m.params["Debye_0"]:.5f} K, '
- f'$\gamma_0$: {m.params["grueneisen_0"]:.5f}, '
+ f'$\\Theta_0$: {m.params["Debye_0"]:.5f} K, '
+ f'$\\gamma_0$: {m.params["grueneisen_0"]:.5f}, '
  f'and $q_0$: {m.params["q_0"]:.5f}.'
 )
 

contrib/anisotropic_eos/cubic_fitting_second_form_atherm.py

@@ -53,8 +53,8 @@ def psi_func(f, Pth, params):
  Psi = (
  0.0
  + params["a"] * f
- + params["b_1"] * np.exp(params["c_1"] * f)
- + params["b_2"] * np.exp(params["c_2"] * f)
+ + params["b_1"] * (np.exp(params["c_1"] * f) - 1.0)
+ + params["b_2"] * (np.exp(params["c_2"] * f) - 1.0)
  )
  dPsidPth = 0.0 * params["b_1"]
  return (Psi, dPsidf, dPsidPth)

contrib/anisotropic_eos/cubic_fitting_second_form_only_therm.py

@@ -114,8 +114,8 @@ def psi_func(f, Pth, params):
  Psi = (
  0.0
  + params["a"] * f
- + params["b_1"] * np.exp(params["c_1"] * f)
- + params["b_2"] * np.exp(params["c_2"] * f)
+ + params["b_1"] * (np.exp(params["c_1"] * f) - 1.0)
+ + params["b_2"] * (np.exp(params["c_2"] * f) - 1.0)
  )
  Psi = Psi + Pth / 1.0e9 * (
  params["b_3"] * np.exp(params["c_3"] * f)

contrib/anisotropic_eos/orthorhombic_fitting_second_form.py

@@ -100,8 +100,8 @@ def psi_func(f, Pth, params):
  Psi = (
  0.0
  + params["a"] * f
- + params["b_1"] * np.exp(params["c_1"] * f)
- + params["b_2"] * np.exp(params["c_2"] * f)
+ + params["b_1"] * (np.exp(params["c_1"] * f) - 1.0)
+ + params["b_2"] * (np.exp(params["c_2"] * f) - 1.0)
  + params["d"] * Pth / 1.0e9
  )
  dPsidPth = params["d"] / 1.0e9
@@ -393,8 +393,8 @@ def orthorhombic_misfit(x, imin):
  f'the isotropic model: $V_0$: {m.params["V_0"]*1.e6:.5f} cm$^3$/mol, '
  f'$K_0$: {m.params["K_0"]/1.e9:.5f} GPa, '
  f'$K\'_0$: {m.params["Kprime_0"]:.5f}, '
- f'$\Theta_0$: {m.params["Debye_0"]:.5f} K, '
- f'$\gamma_0$: {m.params["grueneisen_0"]:.5f}, '
+ f'$\\Theta_0$: {m.params["Debye_0"]:.5f} K, '
+ f'$\\gamma_0$: {m.params["grueneisen_0"]:.5f}, '
  f'and $q_0$: {m.params["q_0"]:.5f}.'
  )