fix unit test mask error

Author: goodchong

source/module_cell/module_neighbor/sltk_grid.cpp

@@ -294,6 +294,12 @@ void Grid::Construct_Adjacent_final(const FAtom& fatom1,
 
     double dr = delta_x * delta_x + delta_y * delta_y + delta_z * delta_z;
 
+
+    // 20241204 zhanghaochong
+    // dr == 0 means the same atom
+    // the atom itself is neighbour atom, but the order itself must on last in the list.
+    // so we will add itself on find atom function, and skip here.
+    // I dont know why, but if we add self here, test 701_LJ_MD_Anderson will assert
     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

@@ -43,13 +43,25 @@ void Grid_Driver::Find_atom(const UnitCell& ucell,
         local_adjs->adjacent_tau.push_back(ModuleBase::Vector3<double>(atom->x, atom->y, atom->z));
         local_adjs->adj_num++;
     }
+    // 20241204 zhanghaochong
+    // for some unknown reason, the last neighbour atom must be it self
+    // is self must in last, the order cannot be changed.
+    // if self not in last, test 701_LJ_MD_Anderson will assert
 	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;
 }
+void Grid_Driver::Find_atom(const UnitCell& ucell,
+                   const ModuleBase::Vector3<double>& cartesian_posi,
+                   const int& ntype,
+                   const int& nnumber,
+                   AdjacentAtomInfo* adjs)
+{
+    this->Find_atom(ucell, ntype, nnumber, adjs);
+}
 
 // filter_adjs delete not adjacent atoms in adjs
 void filter_adjs(const std::vector<bool>& is_adj, AdjacentAtomInfo& adjs)

source/module_cell/module_neighbor/sltk_grid_driver.h

@@ -74,11 +74,7 @@ class Grid_Driver : public Grid
                    const ModuleBase::Vector3<double>& cartesian_posi,
                    const int& ntype,
                    const int& nnumber,
-                   AdjacentAtomInfo* adjs = nullptr)
-    {
-        this->Find_atom(ucell, ntype, nnumber, adjs);
-    }
-
+                   AdjacentAtomInfo* adjs = nullptr);
     //==========================================================
     // EXPLAIN : The adjacent information for the input
     // cartesian_pos