diff --git a/include/tadah/mlip/descriptors_calc.hpp b/include/tadah/mlip/descriptors_calc.hpp index 7f334d870c150b72dd3395fc5bb8ad29d99606b6..2f1ab7febb4a1bb11c9e51f9b8bbea85aea5ebb4 100644 --- a/include/tadah/mlip/descriptors_calc.hpp +++ b/include/tadah/mlip/descriptors_calc.hpp @@ -272,18 +272,7 @@ void DescriptorsCalc<D2,D3,DM,C2,C3,CM>::calc(const Structure &st, StDescriptors // CALCULATE MANY-BODY TERM if (rij_sq <= rcut_mb_sq && initmb) { rho_type& rhoi = st_d.get_rho(i); - int mode = dm.calc_dXijdri(Zj,rij,rij_sq,delij,rhoi,fd_ij); - if (mode==0) { - // some dm compute x-dir only, similarly to d2 above - for (size_t n=size2b+bias; n<size2b+sizemb+bias; ++n) { - fd_ij(n,0) *= rij_inv; - fd_ij(n,1) = fd_ij(n,0); - fd_ij(n,2) = fd_ij(n,0); - fd_ij(n,0) *= delij[0]; - fd_ij(n,1) *= delij[1]; - fd_ij(n,2) *= delij[2]; - } - } + dm.calc_dXijdri(Zj,rij,rij_sq,delij,rhoi,fd_ij); } } else {