Vector instead of New, changed by Linbo Cao (#3975)

* Vector instead of New, changed by Linbo Cao

* Vector instead of New changed by Linbo Cao version2

Author: LinboCao

source/module_io/write_cube.cpp

@@ -1,5 +1,6 @@
 #include "module_base/element_name.h"
 #include "module_io/cube_io.h"
+#include<vector>
 
 void ModuleIO::write_cube(
 #ifdef __MPI
@@ -126,8 +127,8 @@ void ModuleIO::write_cube(
 	{
 		/// for cube file
 		int nxyz = nx * ny * nz;
-		double* data_cube = new double[nxyz];
-		ModuleBase::GlobalFunc::ZEROS(data_cube, nxyz);
+		std::vector<double> data_cube(nxyz);
+		ModuleBase::GlobalFunc::ZEROS(data_cube.data(), nxyz);
 		/// for cube file
 
 		// num_z: how many planes on processor 'ip'
@@ -149,8 +150,8 @@ void ModuleIO::write_cube(
     		}
 
 		// which_ip: found iz belongs to which ip.
-		int *which_ip = new int[nz];
-		ModuleBase::GlobalFunc::ZEROS(which_ip, nz);
+		std::vector<int> which_ip(nz);
+		ModuleBase::GlobalFunc::ZEROS(which_ip.data(), nz);
 		for(int iz=0; iz<nz; iz++)
 		{
 			for(int ip=0; ip<GlobalV::NPROC_IN_POOL; ip++)
@@ -172,14 +173,14 @@ void ModuleIO::write_cube(
 
 		int count=0;
 		int nxy = nx * ny;
-		double* zpiece = new double[nxy];
+		std::vector<double> zpiece(nxy);
 
 		// save the rho one z by one z.
 		for(int iz=0; iz<nz; iz++)
 		{
 			// std::cout << "\n iz=" << iz << std::endl;
 			// tag must be different for different iz.
-			ModuleBase::GlobalFunc::ZEROS(zpiece, nxy);
+			ModuleBase::GlobalFunc::ZEROS(zpiece.data(), nxy);
 			int tag = iz;
 			MPI_Status ierror;
 
@@ -205,14 +206,14 @@ void ModuleIO::write_cube(
 					zpiece[ir] = data[ir*nplane+iz-startz_current];
 					// GlobalV::ofs_running << "\n get zpiece[" << ir << "]=" << zpiece[ir] << " ir*rhopw->nplane+iz=" << ir*rhopw->nplane+iz;
 				}
-				MPI_Send(zpiece, nxy, MPI_DOUBLE, 0, tag, POOL_WORLD);
+				MPI_Send(zpiece.data(), nxy, MPI_DOUBLE, 0, tag, POOL_WORLD);
 			}
 
 			// case 2: > first part rho: processor 0 receive the rho
 			// from other processors
 			else if(GlobalV::RANK_IN_POOL==0)
 			{
-				MPI_Recv(zpiece, nxy, MPI_DOUBLE, which_ip[iz], tag, POOL_WORLD, &ierror);
+				MPI_Recv(zpiece.data(), nxy, MPI_DOUBLE, which_ip[iz], tag, POOL_WORLD, &ierror);
 				// GlobalV::ofs_running << "\n Receieve First number = " << zpiece[0];
 			}
 
@@ -226,8 +227,6 @@ void ModuleIO::write_cube(
 				/// for cube file
 			}
 		}// end iz
-		delete[] zpiece;
-		delete[] which_ip;
 		delete[] num_z;
 		delete[] start_z;
 		// for cube file
@@ -246,7 +245,6 @@ void ModuleIO::write_cube(
 				}
 			}
 		}
-		delete[] data_cube;
 		/// for cube file
 	}
 	MPI_Barrier(MPI_COMM_WORLD);

source/module_relax/relax_old/bfgs_basic.cpp

@@ -3,6 +3,7 @@
 #include "ions_move_basic.h"
 #include "module_base/global_function.h"
 #include "module_base/global_variable.h"
+#include<vector>
 using namespace Ions_Move_Basic;
 
 double BFGS_Basic::relax_bfgs_w1 = -1.0; // default is 0.01
@@ -66,10 +67,10 @@ void BFGS_Basic::update_inverse_hessian(const double &lat0)
     //  ModuleBase::TITLE("Ions_Move_BFGS","update_inverse_hessian");
     assert(dim > 0);
 
-    double *s = new double[dim];
-    double *y = new double[dim];
-    ModuleBase::GlobalFunc::ZEROS(s, dim);
-    ModuleBase::GlobalFunc::ZEROS(y, dim);
+    std::vector<double> s(dim);
+    std::vector<double> y(dim);
+    ModuleBase::GlobalFunc::ZEROS(s.data(), dim);
+    ModuleBase::GlobalFunc::ZEROS(y.data(), dim);
 
     for (int i = 0; i < dim; i++)
     {
@@ -94,12 +95,12 @@ void BFGS_Basic::update_inverse_hessian(const double &lat0)
         return;
     }
 
-    double *Hs = new double[dim];
-    double *Hy = new double[dim];
-    double *yH = new double[dim];
-    ModuleBase::GlobalFunc::ZEROS(Hs, dim);
-    ModuleBase::GlobalFunc::ZEROS(Hy, dim);
-    ModuleBase::GlobalFunc::ZEROS(yH, dim);
+    std::vector<double> Hs(dim);
+    std::vector<double> Hy(dim);
+    std::vector<double> yH(dim);
+    ModuleBase::GlobalFunc::ZEROS(Hs.data(), dim);
+    ModuleBase::GlobalFunc::ZEROS(Hy.data(), dim);
+    ModuleBase::GlobalFunc::ZEROS(yH.data(), dim);
 
     for (int i = 0; i < dim; i++)
     {
@@ -127,11 +128,6 @@ void BFGS_Basic::update_inverse_hessian(const double &lat0)
         }
     }
 
-    delete[] s;
-    delete[] y;
-    delete[] Hs;
-    delete[] Hy;
-    delete[] yH;
     return;
 }
 

source/module_relax/relax_old/ions_move_sd.cpp

@@ -3,6 +3,7 @@
 #include "ions_move_basic.h"
 #include "module_base/global_function.h"
 #include "module_base/global_variable.h"
+#include<vector>
 
 using namespace Ions_Move_Basic;
 
@@ -38,18 +39,18 @@ void Ions_Move_SD::start(UnitCell& ucell, const ModuleBase::matrix& force, const
     assert(grad_saved != 0);
     assert(pos_saved != 0);
 
-    double* pos = new double[dim];
-    double* grad = new double[dim];
-    double* move = new double[dim];
-    ModuleBase::GlobalFunc::ZEROS(pos, dim);
-    ModuleBase::GlobalFunc::ZEROS(grad, dim);
-    ModuleBase::GlobalFunc::ZEROS(move, dim);
+    std::vector<double> pos(dim);
+    std::vector<double> grad(dim);
+    std::vector<double> move(dim);
+    ModuleBase::GlobalFunc::ZEROS(pos.data(), dim);
+    ModuleBase::GlobalFunc::ZEROS(grad.data(), dim);
+    ModuleBase::GlobalFunc::ZEROS(move.data(), dim);
 
     // 1: ediff = 0
     // 0: ediff < 0
     bool judgement = 0;
     setup_etot(etot_in, judgement);
-    setup_gradient(ucell, force, pos, grad);
+    setup_gradient(ucell, force, pos.data(), grad.data());
 
     if (istep == 1 || etot_in <= energy_saved)
     {
@@ -70,7 +71,7 @@ void Ions_Move_SD::start(UnitCell& ucell, const ModuleBase::matrix& force, const
         }
     }
 
-    Ions_Move_Basic::check_converged(ucell, grad);
+    Ions_Move_Basic::check_converged(ucell, grad.data());
     if (Ions_Move_Basic::converged)
     {
         Ions_Move_Basic::terminate(ucell);
@@ -82,14 +83,10 @@ void Ions_Move_SD::start(UnitCell& ucell, const ModuleBase::matrix& force, const
         {
             move[i] = -grad_saved[i] * trust_radius;
         }
-        move_atoms(ucell, move, pos_saved);
+        move_atoms(ucell, move.data(), pos_saved);
         Ions_Move_Basic::update_iter++;
     }
 
-    delete[] pos;
-    delete[] grad;
-    delete[] move;
-
     return;
 }