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one more virial sign flip in dispersion

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This commit is contained in:
Steve Plimpton
2022-05-06 09:33:55 -06:00
parent 4e61530593
commit 1f4ad99177
1 changed files with 6 additions and 6 deletions
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12
src/AMOEBA/amoeba_dispersion.cpp
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@ -351,12 +351,12 @@ void PairAmoeba::dispersion_kspace()
e = -(term1 / denom) * struc2;
edisp += e;
vterm = 3.0 * (fac1*erfcterm*h + fac3*expterm) * struc2/denom;
virdisp[0] += h1*h1*vterm - e;
virdisp[1] += h2*h2*vterm - e;
virdisp[2] += h3*h3*vterm - e;
virdisp[3] += h1*h2*vterm;
virdisp[4] += h1*h3*vterm;
virdisp[5] += h2*h3*vterm;
virdisp[0] -= h1*h1*vterm - e;
virdisp[1] -= h2*h2*vterm - e;
virdisp[2] -= h3*h3*vterm - e;
virdisp[3] -= h1*h2*vterm;
virdisp[4] -= h1*h3*vterm;
virdisp[5] -= h2*h3*vterm;
} else term1 = 0.0;
// NOTE: pre-calc this division only once
gridfft[n] *= -(term1/denom);