Change pointers to vectors (#3980)

* initialize some variables

* fix a semicolon

* Update sincos.cpp

* Update mathzone_add1.cpp

* Update mathzone_add1.cpp

* Update opt_DCsrch.cpp

* Update broyden_mixing.cpp

* Update pulay_mixing.cpp

* Update math_sphbes_test.cpp

* Update ORB_gen_tables.cpp

* Update ORB_table_phi.cpp

* Update math_sphbes_test.cpp

* Change some pointers to vectors

* Update formatter_contextfmt_test.cpp

* Change pointers to vectors

* Rollback

* Replace some pointers with vectors

* Change some pointers to vectors

Author: DylanWRh

source/module_base/cubic_spline.cpp

@@ -5,6 +5,7 @@
 #include <cmath>
 #include <cstring>
 #include <functional>
+#include <vector>
 
 namespace ModuleBase
 {
@@ -124,13 +125,18 @@ void CubicSpline::build(const int n,
     }
     else
     {
-        double* dx = new double[n - 1];
-        double* dd = new double[n - 1];
+        // double* dx = new double[n - 1];
+        // double* dd = new double[n - 1];
+        std::vector<double> dx(n - 1);
+        std::vector<double> dd(n - 1);
 
         // tridiagonal linear system (cyclic if using the periodic boundary condition)
-        double* diag = new double[n];
-        double* subdiag = new double[n - 1];
-        double* supdiag = new double[n - 1];
+        // double* diag = new double[n];
+        // double* subdiag = new double[n - 1];
+        // double* supdiag = new double[n - 1];
+        std::vector<double> diag(n);
+        std::vector<double> subdiag(n - 1);
+        std::vector<double> supdiag(n - 1);
 
         for (int i = 0; i != n - 1; ++i)
         {
@@ -154,7 +160,7 @@ void CubicSpline::build(const int n,
             supdiag[0] = dx[n - 2];
             subdiag[n - 2] = dx[0];
             s[0] = 3.0 * (dd[0] * dx[n - 2] + dd[n - 2] * dx[0]);
-            solve_cyctri(n - 1, diag, supdiag, subdiag, s);
+            solve_cyctri(n - 1, diag.data(), supdiag.data(), subdiag.data(), s);
             s[n - 1] = s[0];
         }
         else
@@ -202,14 +208,8 @@ void CubicSpline::build(const int n,
             int INFO = 0;
             int N = n;
 
-            dgtsv_(&N, &NRHS, subdiag, diag, supdiag, s, &LDB, &INFO);
+            dgtsv_(&N, &NRHS, subdiag.data(), diag.data(), supdiag.data(), s, &LDB, &INFO);
         }
-
-        delete[] diag;
-        delete[] subdiag;
-        delete[] supdiag;
-        delete[] dx;
-        delete[] dd;
     }
 }
 

source/module_base/math_ylmreal.cpp

@@ -4,6 +4,7 @@
 #include "tool_quit.h"
 #include "realarray.h"
 #include <cassert>
+#include <vector>
 #include "ylm.h"
 #include "module_base/kernels/math_op.h"
 #include "module_psi/kernels/memory_op.h"
@@ -273,20 +274,18 @@ void YlmReal::Ylm_Real2
 //----------------------------------------------------------
 //	Start CALC
 //----------------------------------------------------------
-	double* rly = new double[lmax2];
+	std::vector<double> rly(lmax2);
 
 	for (int ig = 0; ig < ng; ig++)
 	{
-		rlylm (lmax, g[ig].x, g[ig].y, g[ig].z, rly);
+		rlylm (lmax, g[ig].x, g[ig].y, g[ig].z, rly.data());
 
 		for (int lm = 0; lm < lmax2; lm++)
 		{
 			ylm (lm, ig) = rly[lm];
 		}
 	}
 
-	delete [] rly;
-
 	return;
 }
 
@@ -405,8 +404,8 @@ void YlmReal::Ylm_Real
 // NAME : cost = cos(theta),theta and phi are polar angles
 // NAME : phi
 //----------------------------------------------------------
-    double *cost = new double[ng];
-    double *phi = new double[ng];
+	std::vector <double> cost(ng);
+	std::vector <double> phi(ng);
 
 #ifdef _OPENMP
 #pragma omp parallel for
@@ -613,9 +612,6 @@ void YlmReal::Ylm_Real
     */
 
 
-    delete [] cost;
-    delete [] phi;
-
     return;
 } // end subroutine ylmr2
 

source/module_base/opt_CG.cpp

@@ -1,4 +1,5 @@
 #include "opt_CG.h"
+#include <vector>
 
 namespace ModuleBase
 {
@@ -172,20 +173,19 @@ void Opt_CG::stantard_CGdirect(double* pAd, double* rdirect)
     }
     else
     {
-        double* temp_gradient = new double[this->nx_];
+        std::vector<double> temp_gradient(this->nx_);
         for (int i = 0; i < this->nx_; ++i)
         {
             temp_gradient[i] = this->pgradient_old_[i] + this->alpha_ * pAd[i];
         }
-        this->beta_ = this->inner_product(temp_gradient, temp_gradient, this->nx_) / this->gg_;
+        this->beta_ = this->inner_product(temp_gradient.data(), temp_gradient.data(), this->nx_) / this->gg_;
         Parallel_Reduce::reduce_all(this->beta_);
         for (int i = 0; i < this->nx_; ++i)
         {
             this->pgradient_old_[i] = temp_gradient[i];
             rdirect[i] = -this->pgradient_old_[i] + this->beta_ * this->pdirect_old_[i];
             this->pdirect_old_[i] = rdirect[i];
         }
-        delete[] temp_gradient;
     }
     this->gg_ = this->inner_product(this->pgradient_old_, this->pgradient_old_, this->nx_);
     Parallel_Reduce::reduce_all(this->gg_);