Request to add the function of "outputting <S**2> of excited state"

[djjj148]

Dear maintainers of CP2K,

I want to use CP2K to perform excited state simulations of open-shell system. In order to determine which excited state can be used for subsequent analysis, I need to evaluate spin contamination by examining <S**2> for each excited state. Excited states with excessive spin contamination should not be analyzed.

However, CP2K currently seems to only be able to output the <S**2> of ground state, but not the excited state, which results in the user being unable to determine which excited state is available in the open-shell system.

If it is convenient, can the CP2K development team consider adding the function of "outputting <S**2> of each excited state" in subsequent CP2K versions?

With much appreciation,

Jun Ye