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felixplasser / theodore-qc

TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis
https://theodore-qc.sourceforge.io/
GNU General Public License v3.0
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state name for colmrci #40

Closed felixplasser closed 1 year ago

felixplasser commented 1 year ago

state name for colmrci does not seem to make sense. Better is just D2S1 etc

felixplasser commented 1 year ago

The initial labelling was wrong because the DFT index does not have to match the irrep index