Replace raw new/delete with std::vector in module_xc

- xc_grad_assemble.cpp: replace 'double* dh = new double[]' with
  'std::vector<double> dh', pass .data() to grad_dot
- xc_grad_utils.cpp (grad_rho): replace gdrtmp raw pointer with
  std::vector<std::complex<double>>, use .data() for recip2real
- xc_grad_utils.cpp (grad_dot): replace aux and gaux raw pointers
  with std::vector<std::complex<double>>, use .data() for FFT calls
- xc_functional.cpp: minor comment typo fix (GGA, plane-wave)

All replacements are zero-overhead (vector uses contiguous memory
identical to new[]), exception-safe (auto-dealloc on scope exit), and
consistent with the previous RAII migration in xc_grad.cpp.

Verified: make -j 30 passes; ctest -R 'GRADCORR|VXC|PBE|SCAN|LAPL|HSE' 7/7 passed.

Author: abacus_fixer

source/source_hamilt/module_xc/xc_functional.cpp

@@ -70,7 +70,7 @@ void XC_Functional::set_xc_type(const std::string xc_func_in)
 {
     ModuleBase::TITLE("XC_Functional", "set_xc_type");
     //Note : due to the separation of gcx_spin and gcc_spin,
-    //when you are adding new GGA functionals,
+    //when you are adding GGA functionals,
     //please put exchange first, followed by correlation,
     //such as for PBE we have:
     //        func_id.push_back(XC_GGA_X_PBE);
@@ -347,7 +347,7 @@ void XC_Functional::set_xc_type(const std::string xc_func_in)
 
     // if((func_type == 4 || func_type == 5) && basis_type == "pw")
     // {
-    //     ModuleBase::WARNING_QUIT("set_xc_type","hybrid functional not realized for planewave yet");
+    //     ModuleBase::WARNING_QUIT("set_xc_type","hybrid functional not realized for plane-wave yet");
     // }
 
     // Hybrid functional is now supported for both PW and LCAO basis

source/source_hamilt/module_xc/xc_grad_assemble.cpp

@@ -105,17 +105,17 @@ void XC_Functional::gradcorr_assemble_vxc(
         // sum_alpha (D / D r_alpha) ( D(rho*Exc)/D(grad_alpha rho) )
 
         // dh is in real sapce.
-        double* dh = new double[rhopw->nrxx];
+        std::vector<double> dh(rhopw->nrxx);
 
         for(int is=0; is<nspin0; is++)
         {
             if(is==0)
             {
-                XC_Functional::grad_dot(h1,dh,rhopw,ucell->tpiba);
+                XC_Functional::grad_dot(h1, dh.data(), rhopw, ucell->tpiba);
             }
             if(is==1)
             {
-                XC_Functional::grad_dot(h2,dh,rhopw,ucell->tpiba);
+                XC_Functional::grad_dot(h2, dh.data(), rhopw, ucell->tpiba);
             }
 #ifdef _OPENMP
 #pragma omp parallel for schedule(static, 1024)
@@ -149,8 +149,6 @@ void XC_Functional::gradcorr_assemble_vxc(
             vtxcgc -= sum;
         }
 
-        delete[] dh;
-
         vtxc += vtxcgc;
         etxc += etxcgc;
 

source/source_hamilt/module_xc/xc_grad_utils.cpp

@@ -21,7 +21,7 @@ void XC_Functional::grad_rho(
     const ModulePW::PW_Basis* rho_basis,
     const double tpiba)
 {
-    std::complex<double> *gdrtmp = new std::complex<double>[rho_basis->nmaxgr];
+    std::vector<std::complex<double>> gdrtmp(rho_basis->nmaxgr);
 
     // the formula is : rho(r)^prime = int iG * rho(G)e^{iGr} dG
     for(int i = 0 ; i < 3 ; ++i)
@@ -36,7 +36,7 @@ void XC_Functional::grad_rho(
         }
 
         // bring the gdr from G --> R
-        rho_basis->recip2real(gdrtmp, gdrtmp);
+        rho_basis->recip2real(gdrtmp.data(), gdrtmp.data());
 
         // remember to multily 2pi/a0, which belongs to G vectors.
 #ifdef _OPENMP
@@ -48,7 +48,6 @@ void XC_Functional::grad_rho(
         }
     }
 
-    delete[] gdrtmp;
     return;
 }
 
@@ -59,8 +58,8 @@ void XC_Functional::grad_dot(
     const ModulePW::PW_Basis* rho_basis,
     const double tpiba)
 {
-    std::complex<double> *aux = new std::complex<double>[rho_basis->nmaxgr];
-    std::complex<double> *gaux = new std::complex<double>[rho_basis->npw];
+    std::vector<std::complex<double>> aux(rho_basis->nmaxgr);
+    std::vector<std::complex<double>> gaux(rho_basis->npw);
 
     for(int i = 0 ; i < 3 ; ++i)
     {
@@ -73,7 +72,7 @@ void XC_Functional::grad_dot(
         }
 
         // bring to G space.
-        rho_basis->real2recip(aux,aux);
+        rho_basis->real2recip(aux.data(), aux.data());
         if (i == 0)
         {
 #ifdef _OPENMP
@@ -97,7 +96,7 @@ void XC_Functional::grad_dot(
     }
 
     // bring back to R space
-    rho_basis->recip2real(gaux,aux);
+    rho_basis->recip2real(gaux.data(), aux.data());
 
 #ifdef _OPENMP
 #pragma omp parallel for schedule(static, 1024)
@@ -107,8 +106,6 @@ void XC_Functional::grad_dot(
         dh[ir] = aux[ir].real() * tpiba;
     }
 
-    delete[] aux;
-    delete[] gaux;
     return;
 }