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add sqrt after dot
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source/lib/src/NNPInter.cc

Lines changed: 3 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -1700,11 +1700,11 @@ compute_relative_std_f (vector<VALUETYPE> &std,
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for (unsigned ii = 0; ii < nloc; ++ii){
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const VALUETYPE * tmp_avg = &(avg[ii*3]);
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VALUETYPE vdiff[3];
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vdiff[0] = tmp_avg[0];
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vdiff[0] = tmp_avg[0];
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vdiff[1] = tmp_avg[1];
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vdiff[2] = tmp_avg[2];
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VALUETYPE f_norm = MathUtilities::dot(vdiff, vdiff);
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// relative std = std/(abs(f)+eps)
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VALUETYPE f_norm = sqrt(MathUtilities::dot(vdiff, vdiff));
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// relative std = std/(abs(f)+eps)
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std[ii] /= f_norm + eps;
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}
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}

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