From 7cb73ca1a1fede550c8357dc8795ee5d1e2bb849 Mon Sep 17 00:00:00 2001 From: Eddy Barraud Date: Thu, 6 Jun 2024 11:23:38 +0200 Subject: [PATCH] maybe wrong scale --- lib/gpu/lal_dpd_charged.cu | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/lib/gpu/lal_dpd_charged.cu b/lib/gpu/lal_dpd_charged.cu index 6989cf6e68..1093377122 100644 --- a/lib/gpu/lal_dpd_charged.cu +++ b/lib/gpu/lal_dpd_charged.cu @@ -485,7 +485,7 @@ __kernel void k_dpd_charged_fast(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; numtyp prefactor = extra[j].x; - prefactor *= qqrd2e * cutsq[mtype].z * qtmp/r; + 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)));