gint : fixed bug in passing pointer

Author: wenfei-li

source/src_lcao/gint_gamma_fvl.cpp

@@ -611,9 +611,9 @@ void Gint_Gamma::gamma_force(const double*const vlocal) const
                                 DGridV_22, DGridV_23, DGridV_33, drr);
 
 					free(vldr3);		vldr3=nullptr;
-					free(block_iw);		block_iw=nullptr;
-					free(block_index);	block_index=nullptr;
-					free(block_size);	block_size=nullptr;
+					delete[] block_iw;
+					delete[] block_index;
+					delete[] block_size;
                 }// k
             }// j
         }// i

source/src_lcao/gint_gamma_rho.cpp

@@ -238,9 +238,9 @@ Gint_Tools::Array_Pool<double> Gint_Gamma::gamma_charge(const double*const*const
 							cal_flag, psir_ylm.ptr_2D, vindex, DM, rho);
 
 						free(vindex);			vindex=nullptr;
-						free(block_size);		block_size=nullptr;
-						free(block_iw);			block_iw=nullptr;
-						free(block_index);		block_index=nullptr;
+                        delete[] block_iw;
+                        delete[] block_index;
+                        delete[] block_size;
 
 						for(int ib=0; ib<GlobalC::pw.bxyz; ++ib)
 							free(cal_flag[ib]);

source/src_lcao/gint_gamma_vl.cpp

@@ -407,9 +407,9 @@ Gint_Tools::Array_Pool<double> Gint_Gamma::gamma_vlocal(const double*const vloca
 							vldr3, psir_ylm.ptr_2D, psir_vlbr3.ptr_2D, lgd_now, GridVlocal_thread.ptr_2D);
 
 						free(vldr3);		vldr3=nullptr;
-						free(block_iw);		block_iw=nullptr;
-						free(block_index);		block_index=nullptr;
-						free(block_size);		block_size=nullptr;
+                        delete[] block_iw;
+                        delete[] block_index;
+                        delete[] block_size;
 
 						for(int ib=0; ib<GlobalC::pw.bxyz; ++ib)
 							free(cal_flag[ib]);

source/src_lcao/gint_tools.cpp

@@ -40,14 +40,14 @@ namespace Gint_Tools
 	void get_block_info(
 		const int na_grid,
 		const int grid_index,
-		int * block_iw,
-		int * block_index,
-		int * block_size		
+		int * &block_iw,
+		int * &block_index,
+		int * &block_size	
 	)
 	{
-		block_iw = (int*)malloc(na_grid*sizeof(int));
-		block_index = (int*)malloc((na_grid+1)*sizeof(int));
-		block_size = (int*)malloc(na_grid*sizeof(int));
+		block_iw = new int[na_grid];
+		block_index = new int[na_grid+1];
+		block_size = new int[na_grid];
 
 		block_index[0] = 0;
 		for (int id=0; id<na_grid; id++)

source/src_lcao/gint_tools.h

@@ -31,9 +31,9 @@ namespace Gint_Tools
 	void get_block_info(
 		const int na_grid,
 		const int grid_index,
-		int * block_iw,
-		int * block_index,
-		int * block_size
+		int * &block_iw,
+		int * &block_index,
+		int * &block_size
 	);
 
 	// whether the atom-grid distance is larger than cutoff