Open timcallow opened 2 years ago
This became a problem with PR #123, as the occupation numbers are automatically recomputed with this PR. Needs to be fixed before #123 can be merged.
The issue is no longer a problem for #123 as the code has been reverted back to its old state of only computing occupation numbers when explicitly required. However in the long term the chemical potential should become a property of the Orbitals
so keeping this issue open
The chemical potential (
config.mu
) is really a property of thestaticKS.Orbitals
class and thus should be moved there. Storing it as a variable inconfig
causes a bug when post-processing a set of orbitals under different conditions, because the occupation numbers are recalculated with the last saved value ofconfig.mu
instead of their actual chemical potential.