Refactor driver_guess
#189
Merged
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Current implementation uses
new_gfn2_calculatorand a respective wavefunction to project guess charges on to that.As this is in general only a poor workaround, it prevents the user also from using guess charges with
Z>maxZ(xtb), e.g., using EEQ for obtaining actinoid charges.Changes:
spin=1) fordriver_guessinstead of thegfn2_calculatorceh_guesstoceh_singlepointto be consistent withgfn1, ...EEQandSADguesses so that they can be used with partitioned shell charges or for raw atomic charges