grand_canonical

class grand_canonical.GrandCanonical(T, data, strain_list, kB)[source]

A class to obtain average properties using grand canonical ensemble

Parameters

T (float) – temperature [K]
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
kB (float) – Boltzmann constant

set_x(global_x)[source]

An instance method to set average composition

grand_canonical.canonical_ensemble(T, data, kB)[source]

A function to calculate properties using canonical ensemble

Parameters

T (float >0) – temperature [K]
data (dictionary (data[composition][energy][i_th_prop][property[i_th_prop]]=degeneracy)) – data obtained by read_data_file in read.py
kB (float) – Boltzmann constant in [eV/K] or [J/K]

Returns

canonical ensemble result, the number of mixing atom in a cell

Return type

dictionary {composition:[average energy, S/kB, average property]}, int