analysis

analysis.points(grand, num=100, tol=1e-10, plot=0)

A function to calculate binodal and spinodal points

Parameters

• grand (instance of class GrandCanonical) – instance of class GrandCanonical

• num (int) – value from -points

• tol (float) – tolerance for determining whether straight line or not

analysis.draw_phase_diagram(data, strain_list, num, dT, T0, dT_tol, maximum_T, kB)

A function to calculate and draw phase diagram

Parameters

• data (dictionary (data[composition][energy][i_th_prop][property[i_th_prop]]=degeneracy)) – data obtained by read_data_file in read.py

• strain_list (list) – parameters to fit local strain energy

• num (int) – value from -points

• dT (float) – value from -dT

• T0 (float) – value from -Tmin

• dT0 (float) – value from -dTmin

• maximum_T (float) – value from -Tmax

• kB (float) – Boltzmann constant

analysis.averaging(data, strain_list, T, num, x, kB)

A function to calculate and print average property using grand canonical ensemble

Parameters

• data (dictionary) – obtained by read_data_file in read.py

• strain_list (list) – parameters to fit local strain energy

• T (float) – temperature [K]

• num (int) – value from -points

• x (float) – value from -x

• kB (float) – Boltzmann constant

analysis.free_energy(data, strain_list, T, num, kB)

A function to calculate and print free energy using grand canonical ensemble

Parameters

• data (dictionary) – obtained by read_data_file in read.py

• strain_list (list) – parameters to fit local strain energy

• T (float) – temperature [K]

• num (int) – value from -points

• kB (float) – Boltzmann constant