fix a atom self must on last bug

Author: goodchong

source/module_cell/module_neighbor/sltk_grid.cpp

@@ -294,7 +294,7 @@ void Grid::Construct_Adjacent_final(const FAtom& fatom1,
 
     double dr = delta_x * delta_x + delta_y * delta_y + delta_z * delta_z;
 
-    if (dr <= this->sradius2)
+    if (dr != 0.0 && dr <= this->sradius2)
     {
         all_adj_info[fatom1.type][fatom1.natom].push_back(fatom2);
     }

source/module_cell/module_neighbor/sltk_grid_driver.cpp

@@ -22,8 +22,9 @@ Grid_Driver::~Grid_Driver()
 {
 }
 
-void Grid_Driver::Find_atom(const int& ntype,
-                            const int& nnumber,
+void Grid_Driver::Find_atom(const UnitCell& ucell,
+                            const int ntype,
+                            const int nnumber,
                             AdjacentAtomInfo* adjs)
 {
     ModuleBase::timer::tick("Grid_Driver", "Find_atom");
@@ -42,8 +43,10 @@ void Grid_Driver::Find_atom(const int& ntype,
         local_adjs->adjacent_tau.push_back(ModuleBase::Vector3<double>(atom->x, atom->y, atom->z));
         local_adjs->adj_num++;
     }
-    local_adjs->adj_num--;
-
+	local_adjs->ntype.push_back(ntype);
+	local_adjs->natom.push_back(nnumber);
+	local_adjs->box.push_back(ModuleBase::Vector3<int>(0, 0, 0));
+	local_adjs->adjacent_tau.push_back(ModuleBase::Vector3<double>(ucell.atoms[ntype].tau[nnumber].x, ucell.atoms[ntype].tau[nnumber].y, ucell.atoms[ntype].tau[nnumber].z));
     ModuleBase::timer::tick("Grid_Driver", "Find_atom");
     return;
 }

source/module_cell/module_neighbor/sltk_grid_driver.h

@@ -63,8 +63,9 @@ class Grid_Driver : public Grid
     // 2. And store results into parameter adjs when adjs is
     //     NOT NULL
     //==========================================================
-    void Find_atom(const int& ntype,
-                   const int& nnumber,
+    void Find_atom(const UnitCell& ucell,
+                   const int ntype,
+                   const int nnumber,
                    AdjacentAtomInfo* adjs = nullptr);
 
     // cartesian_posi and ucell is deprecated 20241204 zhanghaochong
@@ -75,7 +76,7 @@ class Grid_Driver : public Grid
                    const int& nnumber,
                    AdjacentAtomInfo* adjs = nullptr)
     {
-        this->Find_atom(ntype, nnumber, adjs);
+        this->Find_atom(ucell, ntype, nnumber, adjs);
     }
 
     //==========================================================