diff --git a/src/optimizer.c b/src/optimizer.c index e9fc5fac..b461964a 100644 --- a/src/optimizer.c +++ b/src/optimizer.c @@ -332,11 +332,11 @@ FINT CINTset_pairdata(PairData *pairdata, double *ai, double *aj, double *ri, do // <~ (d+1/sqrt(aij))^(li+lj) * (pi/aij)^1.5 aij = ai[iprim-1] + aj[jprim-1]; double log_rr_ij = 1.7 - 1.5 * approx_log(aij); + double dist_ij = sqrt(rr_ij); int lij = li_ceil + lj_ceil; if (lij > 0) { #ifdef WITH_RANGE_COULOMB double omega = env[PTR_RANGE_OMEGA]; - double dist_ij = sqrt(rr_ij); if (omega < 0) { double r_guess = 8.; double omega2 = omega * omega;