Python BM3Model Exemples

Exemple #1

import pytheos as eos

# # 2. Setup pressure scale and starting values

# Setup dictionaries for pressure standard `(au_eos)` and equation to use `(fit_model)`.  This allows for eos fits with a wide range of different pressure scales.

# In[5]:

au_eos = {
    'Fei2007': eos.gold.Fei2007bm3(),
    'Dorogokupets2007': eos.gold.Dorogokupets2007(),
    'Yokoo2009': eos.gold.Yokoo2009(),
    'Ye2017': eos.gold.Ye2017()
}
fit_model = {
    'Fei2007': eos.BM3Model(),
    'Dorogokupets2007': eos.VinetModel(),
    'Yokoo2009': eos.BM3Model(),
    'Ye2017': eos.VinetModel()
}

# Lundin et al. (2007) used the gold scale by Tsuchiya (2003).  Since then many updates have been made by a few different authors.

# In[6]:

au_org = eos.gold.Tsuchiya2003()

# Uncomment the following line to get some help.

# In[7]:

Exemple #2

Fichier : 7_pv_eos_fit.py Projet : bbchen/pytheos

# # 2. Setup fitting models

# Using MgO, we create models for three equations for static EOS.  Volume can be either in unit-cell volume or molar volume.  But `v` and `v0` should be in the same unit.

# In[5]:

v0 = 11.244
k0 = 160.
k0p = 4.0

# Three different equations for static EOS of MgO.

# In[6]:

exp_bm3 = eos.BM3Model()
exp_vinet = eos.VinetModel()
exp_kunc = eos.KuncModel(order=5)  # this way I can handle order

# Assign initial values to the parameters.

# In[7]:

params = exp_bm3.make_params(v0=v0, k0=k0, k0p=k0p)

# # 3. Synthesize data

# We make data with random noise.

# In[8]:

Exemple #3

Fichier : 9_pv_eos_fit_scale_conversion.py Projet : bbchen/pytheos

# In[4]:

import numpy as np
from uncertainties import unumpy as unp
import pytheos as eos


# # 2. Setup pressure scale and starting values

# Setup dictionaries for pressure standard `(au_eos)` and equation to use `(fit_model)`.  This allows for eos fits with a wide range of different pressure scales.

# In[5]:

au_eos = {'Fei2007': eos.gold.Fei2007bm3(), 'Dorogokupets2007': eos.gold.Dorogokupets2007(),
          'Yokoo2009': eos.gold.Yokoo2009(), 'Ye2017': eos.gold.Ye2017()}
fit_model = {'Fei2007': eos.BM3Model(), 'Dorogokupets2007': eos.VinetModel(),
             'Yokoo2009': eos.BM3Model(), 'Ye2017': eos.VinetModel()}


# Lundin et al. (2007) used the gold scale by Tsuchiya (2003).  Since then many updates have been made by a few different authors.

# In[6]:

au_org = eos.gold.Tsuchiya2003()


# Uncomment the following line to get some help.

# In[7]:

#help(eos.gold.Yokoo2009)

Exemple #4

# In[7]:

v = eos.vinet_v(p, v0[standard], k0[standard], k0p[standard])

# In[8]:

plt.plot(p, unp.nominal_values(v))
plt.xlabel('Pressure (GPa)')
plt.ylabel('Unit-cell volume ($\mathrm{\AA}^3$)')

# Fit the synthetic data to get $K_0'$ for BM equation.  First, setup bm3 model.

# In[9]:

model_bm3 = eos.BM3Model()

# Generate parameters

# In[10]:

params = model_bm3.make_params(v0=v0[standard],
                               k0=k0[standard],
                               k0p=k0p[standard].n)

# Fix parameters

# In[11]:

params['v0'].vary = False
params['k0'].vary = False