bugfix for pair style coul/slater/long/gpu from Trung

2024-01-15 12:29:05 -05:00
parent 74656f4e04
commit 6f0fab8b08
1 changed files with 1 additions and 0 deletions
--- 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)));