Fix: Fix the memory leak in integrated test case 919_OF_out_elf (#5211)

* Fix: Fix the memory leak caused by tau_vW

* Fix the file name of spin polarised ELF
Add a reference for epsilon defined in write_elf

Author: sunliang98

source/module_hamilt_pw/hamilt_ofdft/kedf_vw.cpp

@@ -129,9 +129,9 @@ void KEDF_vW::tau_vw(const double* const* prho, ModulePW::PW_Basis* pw_rho, doub
     {
         std::vector<std::vector<double>> nabla_rho(3, std::vector<double>(pw_rho->nrxx, 0.));
 
-        std::complex<double> *recip_rho = new std::complex<double>[pw_rho->npw];
-        std::complex<double> *recip_nabla_rho = new std::complex<double>[pw_rho->npw];
-        pw_rho->real2recip(prho[is], recip_rho);
+        std::vector<std::complex<double>> recip_rho(pw_rho->npw, 0.);
+        std::vector<std::complex<double>> recip_nabla_rho(pw_rho->npw, 0.);
+        pw_rho->real2recip(prho[is], recip_rho.data());
 
         std::complex<double> img(0.0, 1.0);
         for (int j = 0; j < 3; ++j)
@@ -141,7 +141,7 @@ void KEDF_vW::tau_vw(const double* const* prho, ModulePW::PW_Basis* pw_rho, doub
                 recip_nabla_rho[ip] = img * pw_rho->gcar[ip][j] * recip_rho[ip] * pw_rho->tpiba;
             }
 
-            pw_rho->recip2real(recip_nabla_rho, nabla_rho[j].data());
+            pw_rho->recip2real(recip_nabla_rho.data(), nabla_rho[j].data());
 
             for (int ir = 0; ir < pw_rho->nrxx; ++ir)
             {

source/module_io/write_elf.cpp

@@ -69,7 +69,7 @@ void write_elf(
     }
 
     // 3) calculate the enhancement factor F = (tau_KS - tau_vw) / tau_TF, and then ELF = 1 / (1 + F^2)
-    double eps = 1.0e-5; // suppress the numerical instability in LCAO
+    double eps = 1.0e-5; // suppress the numerical instability in LCAO (Ref: Acta Phys. -Chim. Sin. 2011, 27(12), 2786-2792. doi: 10.3866/PKU.WHXB20112786)
     for (int is = 0; is < nspin; ++is)
     {
         for (int ir = 0; ir < rho_basis->nrxx; ++ir)
@@ -112,7 +112,7 @@ void write_elf(
     {
         for (int is = 0; is < nspin; ++is)
         {
-            std::string fn_temp = out_dir + "/ELF_SPIN" + std::to_string(is) + ".cube";
+            std::string fn_temp = out_dir + "/ELF_SPIN" + std::to_string(is + 1) + ".cube";
             int ispin = is + 1;
 
             ModuleIO::write_cube(