# In[21]:
help(eos.constq_debyetemp)
# In[22]:
eos.constq_debyetemp(v_u, v0, 1.5, 2., 1000.)
# You can get thermal pressures with error bars.
# In[23]:
help(eos.constq_pth)
# In[24]:
p_th = eos.constq_pth(
v_u, unp.uarray(np.ones_like(v) * 2000.,
np.ones_like(v) * 100), v0, 1.5, 2., 1000., 5, 4)
p_th
# In[25]:
plt.errorbar(unp.nominal_values(v_u),
unp.nominal_values(p_th),
xerr=unp.std_devs(v_u),
yerr=unp.std_devs(p_th))
plt.xlabel('Unit-cell volume ($\mathrm{\AA}^3$)')
plt.ylabel('Thermal pressure (GPa)')
# In[16]:
gamma0 = uct.ufloat(1.45, 0.02)
q = uct.ufloat(0.8, 0.3)
theta0 = uct.ufloat(800., 0.)
# We will use `constq_pth` for calculating thermal pressure part of the EOS. Below, I demonstrate how to get help for the function.
# In[17]:
help(eos.constq_pth)
# We calculate total pressure at 2000 K below. `eos.constq_pth` requires input of volume and temperature with the same number of elements. For 2000-K isotherm, we generate a temperature array with 2000 for all elements.
# In[18]:
p_hT = eos.bm3_p(v, v0, k0, k0p) + eos.constq_pth(v,
np.ones_like(v) * 2000., v0,
gamma0, q, theta0, 2, 4)
# In[19]:
df = pd.DataFrame()
df['unit-cell volume'] = v
df['pressure@300K'] = p
df['pressure@2000K'] = p_hT
print(df.to_string(index=False))
# In[ ]:
help(eos.dorogokupets2007_pth)
# In[19]:
n = 2; z = 4
temp = np.ones_like(v) * 2000.
# In[20]:
pth_de = eos.constq_pth(v, temp, v0, 1.45, 0.8, 800, n, z)
pth_sp = eos.speziale_pth(v, temp, v0, uct.ufloat(1.49, 0.03), uct.ufloat(1.65, 0.4), uct.ufloat(11.8, 0.2), 773, n, z)
pth_do = eos.dorogokupets2007_pth(v, temp, v0, 1.50, 0.75, 2.96, 760, n, z)
# In[21]:
plt.plot(v, pth_de, label='Dewaele2000')
plt.errorbar(v, unp.nominal_values(pth_sp), yerr=unp.std_devs(pth_sp), label='Speziale2001')
plt.plot(v, pth_do, label='Dorogokupets2007')
plt.xlabel('Unit-cell volume ($\mathrm{\AA}^3$)')
plt.ylabel("Thermal pressure (GPa)")
plt.legend();