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The code crashes when one attempts to get local data for the hydrogen cation (and presumably other zero-electron systems). For any zero-electron system, all the local properties should return as simply zero.
Currently, if you try to do this you get something like KeyError: (1, 1)
The text was updated successfully, but these errors were encountered:
The same should happen for zero-electron spin-densities (where the multiplicity = number of electrons). E.g., the Helium triplet, Hydrogen doublet, should have "0.0" for all local properties of the minority spin channel.
The code crashes when one attempts to get local data for the hydrogen cation (and presumably other zero-electron systems). For any zero-electron system, all the local properties should return as simply zero.
Currently, if you try to do this you get something like
KeyError: (1, 1)
The text was updated successfully, but these errors were encountered: