diff --git a/source/api_cc/src/DeepPot.cc b/source/api_cc/src/DeepPot.cc index d1126d3844..8bf212e520 100644 --- a/source/api_cc/src/DeepPot.cc +++ b/source/api_cc/src/DeepPot.cc @@ -61,6 +61,8 @@ run_model (ENERGYTYPE & dener, for (unsigned ii = 0; ii < nall * 3; ++ii){ dforce[ii] = of(ii); } + // set dvirial to zero, prevent input vector is not zero (#1123) + std::fill(dvirial.begin(), dvirial.end(), 0.); for (int ii = 0; ii < nall; ++ii) { dvirial[0] += 1.0 * oav(9*ii+0); dvirial[1] += 1.0 * oav(9*ii+1); @@ -136,6 +138,8 @@ static void run_model (ENERGYTYPE & dener, for (int ii = 0; ii < nall * 9; ++ii) { datom_virial[ii] = oav(ii); } + // set dvirial to zero, prevent input vector is not zero (#1123) + std::fill(dvirial.begin(), dvirial.end(), 0.); for (int ii = 0; ii < nall; ++ii) { dvirial[0] += 1.0 * datom_virial[9*ii+0]; dvirial[1] += 1.0 * datom_virial[9*ii+1];