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maybe wrong scale

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This commit is contained in:
Eddy Barraud
2024-06-06 11:23:38 +02:00
parent 0da8be7525
commit 7cb73ca1a1
1 changed files with 1 additions and 1 deletions
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2
lib/gpu/lal_dpd_charged.cu
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@ -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)));