add log

Author: goodchong

source/module_cell/module_neighbor/sltk_atom_arrange.cpp

@@ -113,15 +113,17 @@ void atom_arrange::search(const bool pbc_flag,
 
                 ofs_in << " " << std::setw(5) << it << std::setw(5) << ia << std::setw(8) << grid_d.getAdjacentNum() + 1
                        << std::endl;
-
+                std::cout << " adjacent atoms of " << ucell.atoms[it].label + std::to_string(ia + 1) << ":" << std::endl;
+                std::cout << "getAdjacentNum: " << grid_d.getAdjacentNum() + 1 << std::endl;
+                /*
                 for (int ad = 0; ad < grid_d.getAdjacentNum() + 1; ad++)
                 {
                     ModuleBase::Vector3<double> tau = grid_d.getAdjacentTau(ad);
                     ModuleBase::Vector3<int> box = grid_d.getBox(ad);
                     std::cout << std::setw(8) << ucell.atoms[it].label + std::to_string(ia + 1) << std::setw(15)
                               << tau.x << " " << std::setw(15) << tau.y << " " << std::setw(15) << tau.z << " "
                               << std::setw(8) << box.x << std::setw(8) << box.y << std::setw(8) << box.z << std::endl;
-                }
+                }*/
             }
         }
         ofs_in << "search neighboring atoms done." << std::endl;

source/module_cell/module_neighbor/sltk_grid.cpp

@@ -26,6 +26,9 @@ void Grid::init(std::ofstream& ofs_in, const UnitCell& ucell, const double radiu
     ModuleBase::GlobalFunc::OUT(ofs_in, "Radius(unit:lat0)", sradius);
 
     this->Check_Expand_Condition(ucell);
+    ModuleBase::GlobalFunc::OUT(ofs_in, "glayer", glayerX, glayerY, glayerZ);
+    ModuleBase::GlobalFunc::OUT(ofs_in, "glayer_minus", glayerX_minus, glayerY_minus, glayerZ_minus);
+
     this->setMemberVariables(ofs_in, ucell);
     this->Construct_Adjacent(ucell);
     ModuleBase::timer::tick("atom_arrange", "grid_d.init");
@@ -137,6 +140,7 @@ void Grid::Check_Expand_Condition(const UnitCell& ucell)
     glayerY_minus = extend_d22;
     glayerZ_minus = extend_d33;
     // End, 2016-09-05, LiuXh
+
 }