diff --git a/lib/gpu/lal_coul_slater_long.cu b/lib/gpu/lal_coul_slater_long.cu index 1fc8ab8be4..49cf47b8b3 100644 --- a/lib/gpu/lal_coul_slater_long.cu +++ b/lib/gpu/lal_coul_slater_long.cu @@ -102,6 +102,7 @@ __kernel void k_coul_slater_long(const __global numtyp4 *restrict x_, numtyp t = ucl_recip((numtyp)1.0 + EWALD_P*grij); _erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; fetch(prefactor,j,q_tex); + prefactor *= qqrd2e * scale[mtype] * qtmp/r; numtyp rlamdainv = r * lamdainv; numtyp exprlmdainv = ucl_exp((numtyp)-2.0*rlamdainv); numtyp slater_term = exprlmdainv*((numtyp)1.0 + ((numtyp)2.0*rlamdainv*((numtyp)1.0+rlamdainv)));