diff --git a/src/MANYBODY/pair_airebo.cpp b/src/MANYBODY/pair_airebo.cpp index 67e1e5262a..d05558eb19 100644 --- a/src/MANYBODY/pair_airebo.cpp +++ b/src/MANYBODY/pair_airebo.cpp @@ -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,