diff --git a/src/DIPOLE/pair_lj_sf_dipole_sf.cpp b/src/DIPOLE/pair_lj_sf_dipole_sf.cpp index be18f50822..7d88513910 100644 --- a/src/DIPOLE/pair_lj_sf_dipole_sf.cpp +++ b/src/DIPOLE/pair_lj_sf_dipole_sf.cpp @@ -19,8 +19,6 @@ #include "pair_lj_sf_dipole_sf.h" -#include -#include #include "atom.h" #include "neighbor.h" #include "neigh_list.h" @@ -28,9 +26,11 @@ #include "force.h" #include "memory.h" #include "error.h" - #include "update.h" +#include +#include + using namespace LAMMPS_NS; static int warn_single = 0; @@ -303,9 +303,13 @@ void PairLJSFDipoleSF::allocate() int n = atom->ntypes; memory->create(setflag,n+1,n+1,"pair:setflag"); - for (int i = 1; i <= n; i++) - for (int j = i; j <= n; j++) + memory->create(scale,n+1,n+1,"pair:scale"); + for (int i = 1; i <= n; i++) { + for (int j = i; j <= n; j++) { setflag[i][j] = 0; + scale[i][j] = 1.0; + } + } memory->create(cutsq,n+1,n+1,"pair:cutsq"); @@ -319,7 +323,6 @@ void PairLJSFDipoleSF::allocate() memory->create(lj2,n+1,n+1,"pair:lj2"); memory->create(lj3,n+1,n+1,"pair:lj3"); memory->create(lj4,n+1,n+1,"pair:lj4"); - memory->create(scale,n+1,n+1,"pair:scale"); } /* ---------------------------------------------------------------------- @@ -639,5 +642,6 @@ void *PairLJSFDipoleSF::extract(const char *str, int &dim) if (strcmp(str,"epsilon") == 0) return (void *) epsilon; if (strcmp(str,"sigma") == 0) return (void *) sigma; if (strcmp(str,"scale") == 0) return (void *) scale; + if (strcmp(str,"cut_coul") == 0) return (void *) cut_coul; return nullptr; } diff --git a/src/pair_coul_cut.cpp b/src/pair_coul_cut.cpp index e07ff41f9c..ea29358174 100644 --- a/src/pair_coul_cut.cpp +++ b/src/pair_coul_cut.cpp @@ -134,14 +134,16 @@ void PairCoulCut::allocate() int n = atom->ntypes; memory->create(setflag,n+1,n+1,"pair:setflag"); - for (int i = 1; i <= n; i++) - for (int j = i; j <= n; j++) + memory->create(scale,n+1,n+1,"pair:scale"); + for (int i = 1; i <= n; i++) { + for (int j = i; j <= n; j++) { setflag[i][j] = 0; + scale[i][j] = 1.0; + } + } memory->create(cutsq,n+1,n+1,"pair:cutsq"); - memory->create(cut,n+1,n+1,"pair:cut"); - memory->create(scale,n+1,n+1,"pair:scale"); } /* ---------------------------------------------------------------------- @@ -341,7 +343,7 @@ double PairCoulCut::single(int i, int j, int /*itype*/, int /*jtype*/, void *PairCoulCut::extract(const char *str, int &dim) { dim = 2; - if (strcmp(str,"cut_coul") == 0) return (void *) &cut; + if (strcmp(str,"cut_coul") == 0) return (void *) cut; if (strcmp(str,"scale") == 0) return (void *) scale; return nullptr; }