gint : unify cal_psir a little bit

Author: wenfei-li

source/src_lcao/gint_gamma_rho.cpp

@@ -226,10 +226,12 @@ Gint_Tools::Array_Pool<double> Gint_Gamma::gamma_charge(const double*const*const
 						// set up band matrix psir_ylm and psir_DM
 						const int LD_pool = max_size*GlobalC::ucell.nwmax;
 
-						const Gint_Tools::Array_Pool<double> psir_ylm = Gint_Tools::cal_psir_ylm(
-							na_grid, LD_pool, grid_index, delta_r,
+						Gint_Tools::Array_Pool<double> psir_ylm(GlobalC::pw.bxyz, LD_pool);
+                        Gint_Tools::cal_psir_ylm(
+							na_grid, grid_index, delta_r,
 							block_index, block_size, 
-							cal_flag);
+							cal_flag,
+                            psir_ylm.ptr_2D);
 
 						this->cal_band_rho(na_grid, LD_pool, block_iw, block_size, block_index,
 							cal_flag, psir_ylm.ptr_2D, vindex, DM, rho);

source/src_lcao/gint_gamma_vl.cpp

@@ -329,9 +329,12 @@ Gint_Tools::Array_Pool<double> Gint_Gamma::gamma_vlocal(const double*const vloca
 						//------------------------------------------------------------------
 						// compute atomic basis phi(r) with both radial and angular parts
 						//------------------------------------------------------------------
-						const Gint_Tools::Array_Pool<double> psir_ylm = Gint_Tools::cal_psir_ylm(
-							na_grid, LD_pool, grid_index, delta_r,
-							block_index, block_size, cal_flag);
+						Gint_Tools::Array_Pool<double> psir_ylm(GlobalC::pw.bxyz, LD_pool);
+                        Gint_Tools::cal_psir_ylm(
+							na_grid, grid_index, delta_r,
+							block_index, block_size, 
+							cal_flag,
+                            psir_ylm.ptr_2D);
 
 						//------------------------------------------------------------------
 						// extract the local potentials.

source/src_lcao/gint_tools.cpp

@@ -111,16 +111,15 @@ namespace Gint_Tools
 		return cal_flag;
 	}
 
-	Array_Pool<double> cal_psir_ylm(
+	void cal_psir_ylm(
 		const int na_grid, 					// number of atoms on this grid 
-		const int LD_pool,
 		const int grid_index, 				// 1d index of FFT index (i,j,k) 
 		const double delta_r, 				// delta_r of the uniform FFT grid
 		const int*const block_index,  		// block_index[na_grid+1], count total number of atomis orbitals
 		const int*const block_size, 		// block_size[na_grid],	number of columns of a band
-		const bool*const*const cal_flag) 	// cal_flag[GlobalC::pw.bxyz][na_grid],	whether the atom-grid distance is larger than cutoff
+		const bool*const*const cal_flag,
+		double*const*const psir_ylm) 	// cal_flag[GlobalC::pw.bxyz][na_grid],	whether the atom-grid distance is larger than cutoff
 	{
-		Array_Pool<double> psir_ylm(GlobalC::pw.bxyz, LD_pool);
 		for (int id=0; id<na_grid; id++)
 		{
 			// there are two parameters we want to know here:
@@ -147,7 +146,7 @@ namespace Gint_Tools
 			// number of grids in each big cell (bxyz)
 			for(int ib=0; ib<GlobalC::pw.bxyz; ib++)
 			{
-				double *p=&psir_ylm.ptr_2D[ib][block_index[id]];
+				double *p=psir_ylm[ib][block_index[id]];
 				if(!cal_flag[ib][id]) 
 				{
 					ModuleBase::GlobalFunc::ZEROS(p, block_size[id]);
@@ -204,7 +203,7 @@ namespace Gint_Tools
 				}// end distance<=(GlobalC::ORB.Phi[it].getRcut()-1.0e-15)
 			}// end ib
 		}// end id
-		return psir_ylm;
+		return;
 	}
 
 	void cal_dpsir_ylm(

source/src_lcao/gint_tools.h

@@ -49,14 +49,14 @@ namespace Gint_Tools
 		const int grid_index);		
 
 	// psir_ylm[pw.bxyz][LD_pool]
-	Array_Pool<double> cal_psir_ylm(
+	void cal_psir_ylm(
 		const int na_grid, // number of atoms on this grid 
-		const int LD_pool,
 		const int grid_index, // 1d index of FFT index (i,j,k) 
 		const double delta_r, // delta_r of the uniform FFT grid
 		const int*const block_index,  // count total number of atomis orbitals
 		const int*const block_size, 
-		const bool*const*const cal_flag); // whether the atom-grid distance is larger than cutoff
+		const bool*const*const cal_flag,
+		double*const*const psir_ylm); // whether the atom-grid distance is larger than cutoff
 
 	void cal_dpsir_ylm(
 		const int na_grid, 					// number of atoms on this grid