add new find atom interface

Author: goodchong

source/module_cell/module_neighbor/sltk_grid.h

@@ -35,19 +35,7 @@ class Grid
     double x_max;
     double y_max;
     double z_max;
-/*
-    // If there is no cells expansion, this would be 1, 1, 1.
-    // If a cell is expanded, it indicates the number of unit cells in each direction, 
-    // including the original unit cell. For example, 3, 3, 3 would mean 27 unit cells.
-    int cell_nx;
-    int cell_ny;
-    int cell_nz;
 
-    // true cell means the index of original cell. cell index start from 0 to (nx-1)
-    int true_cell_x;
-    int true_cell_y;
-    int true_cell_z;
-*/
     // The algorithm for searching neighboring atoms uses a "box" partitioning method. 
     // Each box has an edge length of sradius, and the number of boxes in each direction is recorded here.
     double box_edge_length;
@@ -120,8 +108,6 @@ class Grid
     int glayerY_minus;
     int glayerZ;
     int glayerZ_minus;
-
-
 };
 
 #endif

source/module_cell/module_neighbor/sltk_grid_driver.cpp

@@ -22,9 +22,7 @@ Grid_Driver::~Grid_Driver()
 {
 }
 
-void Grid_Driver::Find_atom(const UnitCell& ucell,
-                            const ModuleBase::Vector3<double>& cartesian_pos,
-                            const int& ntype,
+void Grid_Driver::Find_atom(const int& ntype,
                             const int& nnumber,
                             AdjacentAtomInfo* adjs)
 {

source/module_cell/module_neighbor/sltk_grid_driver.h

@@ -63,11 +63,20 @@ 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,
+                   AdjacentAtomInfo* adjs = nullptr);
+
+    // cartesian_posi and ucell is deprecated 20241204 zhanghaochong
+    // this interface is deprecated, please use Find_atom above
     void Find_atom(const UnitCell& ucell,
                    const ModuleBase::Vector3<double>& cartesian_posi,
                    const int& ntype,
                    const int& nnumber,
-                   AdjacentAtomInfo* adjs = nullptr);
+                   AdjacentAtomInfo* adjs = nullptr)
+    {
+        this->Find_atom(ntype, nnumber, adjs);
+    }
 
     //==========================================================
     // EXPLAIN : The adjacent information for the input