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Current implementation uses new_gfn2_calculator and 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:

  • General charge and atomic dipole moment array (spin=1) for driver_guess instead of the gfn2_calculator
  • Renaming ceh_guess to ceh_singlepoint to be consistent with gfn1, ...
  • Interface for EEQ and SAD guesses so that they can be used with partitioned shell charges or for raw atomic charges

Signed-off-by: Marcel Müller <[email protected]>
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Looks good to me

@thfroitzheim thfroitzheim merged commit 55c4c45 into tblite:main Jul 30, 2024
@marcelmbn marcelmbn deleted the feat/refactor_driver_guess branch July 31, 2024 07:24
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3 participants