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Gaussian nuclear model with fractional charges

Open arturosme opened this issue 2 years ago • 0 comments

Possibility of using fractional charges with gaussian nuclear model at the same time (new NUC_MOD_OF). To choose between the different cases, a bitmask has been implemented using the last bit of atm(NUC_MOD_OF, nuc_id)-1 from a given atom.

  • Use zeta: for modes GAUSSIAN_NUC and FRAC_GAUSS_NUC.
  • Use fractional charge: for modes FRAC_CHARGE_NUC and FRAC_GAUSS_NUC.

arturosme avatar Apr 05 '23 16:04 arturosme