Fix: adjust loop boundary in ESolver_LJ to include all adjacent atoms (#6477)

kirk0830 · kirk0830 · commit b67dc4acff12 · 2025-10-29T12:02:21.000+08:00
diff --git a/source/source_esolver/esolver_lj.cpp b/source/source_esolver/esolver_lj.cpp
@@ -56,7 +56,7 @@ void ESolver_LJ::runner(UnitCell& ucell, const int istep)
         {
             tau1 = atom1->tau[ia];
             grid_neigh.Find_atom(ucell, tau1, it, ia);
-            for (int ad = 0; ad < grid_neigh.getAdjacentNum(); ++ad)
+            for (int ad = 0; ad < grid_neigh.getAdjacentNum() + 1; ++ad)
             {
                 tau2 = grid_neigh.getAdjacentTau(ad);
                 int it2 = grid_neigh.getType(ad);

Original file line number	Diff line number	Diff line change
`@@ -56,7 +56,7 @@ void ESolver_LJ::runner(UnitCell& ucell, const int istep)`
`56`	`56`	`{`
`57`	`57`	`tau1 = atom1->tau[ia];`
`58`	`58`	`grid_neigh.Find_atom(ucell, tau1, it, ia);`
`59`		`- for (int ad = 0; ad < grid_neigh.getAdjacentNum(); ++ad)`
	`59`	`+ for (int ad = 0; ad < grid_neigh.getAdjacentNum() + 1; ++ad)`
`60`	`60`	`{`
`61`	`61`	`tau2 = grid_neigh.getAdjacentTau(ad);`
`62`	`62`	`int it2 = grid_neigh.getType(ad);`