The Boltzmann factors and associated terms for calculating site occupancies are currently split across boltzmann_one(), boltzmann_two(), and boltzmann_three() in the DefectAtSite class. This makes the code overly complex and hard to read.
Proposal to refactor this code to a single boltzmann_factor() method and write the more complex functions explicitly where they are needed.
The Boltzmann factors and associated terms for calculating site occupancies are currently split across
boltzmann_one(),boltzmann_two(), andboltzmann_three()in theDefectAtSiteclass. This makes the code overly complex and hard to read.Proposal to refactor this code to a single
boltzmann_factor()method and write the more complex functions explicitly where they are needed.