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The chemical potential (config.mu) is really a property of the staticKS.Orbitals class and thus should be moved there. Storing it as a variable in config causes a bug when post-processing a set of orbitals under different conditions, because the occupation numbers are recalculated with the last saved value of config.mu instead of their actual chemical potential.
The text was updated successfully, but these errors were encountered:
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.The text was updated successfully, but these errors were encountered: