replace new-delete with stl::vector in H_Ewald_pw.cpp (#3996)

* replace new-delete with stl::vector in H_Ewald_pw.cpp * Another 2 more edit
deepmodeling · Apr 17, 2024 · 58aac37 · 58aac37
1 parent 64f4ccd
commit 58aac37
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Showing 3 changed files with 16 additions and 15 deletions.
diff --git a/source/module_esolver/esolver_dp.cpp b/source/module_esolver/esolver_dp.cpp
@@ -166,7 +166,7 @@ namespace ModuleESolver
             std::ifstream ifs(dp_file);
             std::string word;
             int ntype_dp = 0;
-            std::string* label = nullptr;
+            //std::string* label = nullptr;
 
             if (ifs)
             {
@@ -200,7 +200,9 @@ namespace ModuleESolver
                     GlobalV::ofs_running << "Determine the type map from DP model" << std::endl;
                     GlobalV::ofs_running << "ntype read from DP model: " << ntype_dp << std::endl;
 
-                    label = new std::string[ntype_dp];
+                    //label = new std::string[ntype_dp];
+                    std::vector<std::string> label_vec(ntype_dp);
+                    std::string* label = label_vec.data();
                     for (int it = 0; it < ntype_dp; ++it)
                     {
                         ss >> label[it];
@@ -224,7 +226,6 @@ namespace ModuleESolver
                             ModuleBase::WARNING_QUIT("ESolver_DP", "Unsupported atom types for the DP model");
                         }
                     }
-                    delete[] label;
                 }
             }
             ifs.close();

diff --git a/source/module_hamilt_general/module_ewald/H_Ewald_pw.cpp b/source/module_hamilt_general/module_ewald/H_Ewald_pw.cpp
@@ -37,8 +37,6 @@ double H_Ewald_pw::compute_ewald(const UnitCell& cell,
     double ewalds=0.0;
 
     ModuleBase::Vector3<double> dtau ;
-    ModuleBase::Vector3<double> *r;
-    double *r2;
     double rmax=0.0;
     double rr=0.0;
     double upperbound=0.0;
@@ -55,9 +53,15 @@ double H_Ewald_pw::compute_ewald(const UnitCell& cell,
     // used to optimize alpha
 
 	if(GlobalV::test_energy)ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"mxr",mxr);
-    r  = new ModuleBase::Vector3<double>[mxr];
-    r2 = new double[mxr];
-    int* irr = new int[mxr];
+    //r  = new ModuleBase::Vector3<double>[mxr];
+    //r2 = new double[mxr];
+    //int* irr = new int[mxr];
+    std::vector<ModuleBase::Vector3<double>> vec_r(mxr);
+    std::vector<double> vec_r2(mxr);
+    std::vector<int> vec_irr(mxr);
+    int* irr = vec_irr.data();
+    ModuleBase::Vector3<double>* r = vec_r.data();
+    double* r2 = vec_r2.data();
 
     // (1) calculate total ionic charge
     double charge = 0.0;
@@ -231,10 +235,6 @@ double H_Ewald_pw::compute_ewald(const UnitCell& cell,
         ModuleBase::GlobalFunc::OUT("ewalds",ewalds);
     }
 
-    delete[] irr;
-    delete[] r;
-    delete[] r2;
-
     ModuleBase::timer::tick("H_Ewald_pw","compute_ewald");
     return ewalds;
 } // end function ewald

diff --git a/source/module_hamilt_pw/hamilt_pwdft/stress_func_us.cpp b/source/module_hamilt_pw/hamilt_pwdft/stress_func_us.cpp
@@ -35,7 +35,9 @@ void Stress_PW<FPTYPE, Device>::stress_us(ModuleBase::matrix& sigma,
     ModuleBase::matrix ylmk0(ppcell_in->lmaxq * ppcell_in->lmaxq, npw);
     ModuleBase::YlmReal::Ylm_Real(ppcell_in->lmaxq * ppcell_in->lmaxq, npw, rho_basis->gcar, ylmk0);
 
-    double* qnorm = new double[npw];
+    //double* qnorm = new double[npw];
+    std::vector<double> qnorm_vec(npw);
+    double* qnorm = qnorm_vec.data();
     for (int ig = 0; ig < npw; ig++)
     {
         qnorm[ig] = rho_basis->gcar[ig].norm() * ucell.tpiba;
@@ -175,8 +177,6 @@ void Stress_PW<FPTYPE, Device>::stress_us(ModuleBase::matrix& sigma,
     }
     sigma += stressus;
 
-    delete[] qnorm;
-
     ModuleBase::timer::tick("Stress_Func", "stress_us");
     return;
 }