Loading src/MANYBODY/pair_tersoff.cpp +1 −1 Original line number Diff line number Diff line Loading @@ -226,7 +226,7 @@ void PairTersoff::compute(int eflag, int vflag) f[k][1] += fk[1]; f[k][2] += fk[2]; if (evflag) ev_tally3(i,j,k,evdwl,0.0,fj,fk,delr1,delr2); if (evflag) ev_tally3(i,j,k,0.0,0.0,fj,fk,delr1,delr2); } } } Loading src/pair.cpp +3 −0 Original line number Diff line number Diff line Loading @@ -487,6 +487,7 @@ void Pair::ev_tally_xyz(int i, int j, int nlocal, int newton_pair, tally eng_vdwl and virial into global and per-atom accumulators called by SW and Tersoff potentials, newton_pair is always on virial = riFi + rjFj + rkFk = (rj-ri) Fj + (rk-ri) Fk = drij*fj + drik*fk could just pass ri,rj,rk since coords are already unwrapped by PBC ------------------------------------------------------------------------- */ void Pair::ev_tally3(int i, int j, int k, double evdwl, double ecoul, Loading Loading @@ -527,6 +528,7 @@ void Pair::ev_tally3(int i, int j, int k, double evdwl, double ecoul, /* ---------------------------------------------------------------------- tally virial into per-atom accumulators called by airebo potential, newton_pair is always on could just pass ri,rj,rk since coords are already unwrapped by PBC ------------------------------------------------------------------------- */ void Pair::v_tally3(int i, int j, int k, Loading @@ -552,6 +554,7 @@ void Pair::v_tally3(int i, int j, int k, /* ---------------------------------------------------------------------- tally virial into per-atom accumulators called by airebo potential, newton_pair is always on could just pass ri,rj,rk,rm since coords are already unwrapped by PBC ------------------------------------------------------------------------- */ void Pair::v_tally4(int i, int j, int k, int m, Loading Loading
src/MANYBODY/pair_tersoff.cpp +1 −1 Original line number Diff line number Diff line Loading @@ -226,7 +226,7 @@ void PairTersoff::compute(int eflag, int vflag) f[k][1] += fk[1]; f[k][2] += fk[2]; if (evflag) ev_tally3(i,j,k,evdwl,0.0,fj,fk,delr1,delr2); if (evflag) ev_tally3(i,j,k,0.0,0.0,fj,fk,delr1,delr2); } } } Loading
src/pair.cpp +3 −0 Original line number Diff line number Diff line Loading @@ -487,6 +487,7 @@ void Pair::ev_tally_xyz(int i, int j, int nlocal, int newton_pair, tally eng_vdwl and virial into global and per-atom accumulators called by SW and Tersoff potentials, newton_pair is always on virial = riFi + rjFj + rkFk = (rj-ri) Fj + (rk-ri) Fk = drij*fj + drik*fk could just pass ri,rj,rk since coords are already unwrapped by PBC ------------------------------------------------------------------------- */ void Pair::ev_tally3(int i, int j, int k, double evdwl, double ecoul, Loading Loading @@ -527,6 +528,7 @@ void Pair::ev_tally3(int i, int j, int k, double evdwl, double ecoul, /* ---------------------------------------------------------------------- tally virial into per-atom accumulators called by airebo potential, newton_pair is always on could just pass ri,rj,rk since coords are already unwrapped by PBC ------------------------------------------------------------------------- */ void Pair::v_tally3(int i, int j, int k, Loading @@ -552,6 +554,7 @@ void Pair::v_tally3(int i, int j, int k, /* ---------------------------------------------------------------------- tally virial into per-atom accumulators called by airebo potential, newton_pair is always on could just pass ri,rj,rk,rm since coords are already unwrapped by PBC ------------------------------------------------------------------------- */ void Pair::v_tally4(int i, int j, int k, int m, Loading
