libcint
libcint copied to clipboard
Gaussian nuclear model with fractional charges
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_NUCandFRAC_GAUSS_NUC. - Use fractional charge: for modes
FRAC_CHARGE_NUCandFRAC_GAUSS_NUC.