Loading src/MANYBODY/pair_airebo.cpp +8 −0 Original line number Diff line number Diff line Loading @@ -2105,6 +2105,14 @@ accordingly zero. This function should be kept in sync with bondorder(), i.e. changes there probably also need to be performed here. The OpenKIM Fortran implementation chooses option (1) instead, which means that the internal values computed by the two codes are not directly comparable. Note that of 7/2017 the OpenKIM code contains an issue where the it assumes dt2dij[] to be zero (since it is a r_ij derivative). This is incorrect since dt2dij is not a derivative of the scalar distance r_ij, but of the vector r_ij. */ double PairAIREBO::bondorderLJ(int i, int j, double rij_mod[3], double rijmag_mod, Loading Loading
src/MANYBODY/pair_airebo.cpp +8 −0 Original line number Diff line number Diff line Loading @@ -2105,6 +2105,14 @@ accordingly zero. This function should be kept in sync with bondorder(), i.e. changes there probably also need to be performed here. The OpenKIM Fortran implementation chooses option (1) instead, which means that the internal values computed by the two codes are not directly comparable. Note that of 7/2017 the OpenKIM code contains an issue where the it assumes dt2dij[] to be zero (since it is a r_ij derivative). This is incorrect since dt2dij is not a derivative of the scalar distance r_ij, but of the vector r_ij. */ double PairAIREBO::bondorderLJ(int i, int j, double rij_mod[3], double rijmag_mod, Loading
