mem_leak

Author: LKFEIYI

source/source_estate/module_pot/efield.cpp

@@ -227,7 +227,7 @@ double Efield::cal_induced_dipole(const UnitCell& cell,
 
     Parallel_Reduce::reduce_pool(induced_dipole);
     induced_dipole *= cell.lat0 / bmod * ModuleBase::FOUR_PI / rho_basis->nxyz;
-
+    delete[] induced_rho;
     return induced_dipole;
 }
 

source/source_hamilt/module_surchem/cal_vel.cpp

@@ -3,9 +3,33 @@
 #include "source_io/module_parameter/parameter.h"
 #include "surchem.h"
 
-void shape_gradn(const double* PS_TOTN_real, const ModulePW::PW_Basis* rho_basis, double* eprime)
+
+static void local_grad_rho_vel(const UnitCell& ucell,
+                               const ModulePW::PW_Basis* rho_basis,
+                               const std::complex<double>* rho_G, // G 
+                               ModuleBase::Vector3<double>* grad_R, // R 
+                               std::complex<double>* aux_G,       // 
+                               double* aux_R)                     // 
 {
+    for (int i = 0; i < 3; ++i)
+    {
+        // 1. iG * rho(G)
+        for (int ig = 0; ig < rho_basis->npw; ig++) {
+            aux_G[ig] = ModuleBase::IMAG_UNIT * rho_G[ig] * rho_basis->gcar[ig][i];
+        }
 
+        // 2. FFT: G -> R
+        rho_basis->recip2real(aux_G, aux_R);
+
+        // 3. 2pi/a
+        for (int ir = 0; ir < rho_basis->nrxx; ir++) {
+            grad_R[ir][i] = aux_R[ir] * ucell.tpiba; 
+        }
+    }
+}
+
+void shape_gradn(const double* PS_TOTN_real, const ModulePW::PW_Basis* rho_basis, double* eprime)
+{
     double epr_c = 1.0 / sqrt(ModuleBase::TWO_PI) / PARAM.inp.sigma_k;
     double epr_z = 0;
     double min = 1e-10;
@@ -16,6 +40,25 @@ void shape_gradn(const double* PS_TOTN_real, const ModulePW::PW_Basis* rho_basis
     }
 }
 
+static void local_grad_rho_vel_tpiba(const double tpiba,
+                                     const ModulePW::PW_Basis* rho_basis,
+                                     const std::complex<double>* rho_G, 
+                                     ModuleBase::Vector3<double>* grad_R,
+                                     std::complex<double>* aux_G,       
+                                     double* aux_R)                     
+{
+    for (int i = 0; i < 3; ++i)
+    {
+        for (int ig = 0; ig < rho_basis->npw; ig++) {
+            aux_G[ig] = ModuleBase::IMAG_UNIT * rho_G[ig] * rho_basis->gcar[ig][i];
+        }
+        rho_basis->recip2real(aux_G, aux_R);
+        for (int ir = 0; ir < rho_basis->nrxx; ir++) {
+            grad_R[ir][i] = aux_R[ir] * tpiba; 
+        }
+    }
+}
+
 void eps_pot(const double* PS_TOTN_real,
              const double& tpiba,
              const std::complex<double>* phi,
@@ -36,8 +79,21 @@ void eps_pot(const double* PS_TOTN_real,
     ModuleBase::Vector3<double> *nabla_phi = new ModuleBase::Vector3<double>[rho_basis->nrxx];
     double *phisq = new double[rho_basis->nrxx];
 
-    // nabla phi
-    XC_Functional::grad_rho(phi, nabla_phi, rho_basis, tpiba);
+
+
+    std::complex<double> *aux_G = new std::complex<double>[rho_basis->npw];
+    double *aux_R = new double[rho_basis->nrxx];
+
+
+    local_grad_rho_vel_tpiba(tpiba, rho_basis, phi, nabla_phi, aux_G, aux_R);
+
+
+    delete[] aux_G;
+    delete[] aux_R;
+
+    // ========================================================
+    // 修复结束
+    // ========================================================
 
     for (int ir = 0; ir < rho_basis->nrxx; ir++)
     {
@@ -120,6 +176,7 @@ void surchem::cal_vel(const UnitCell& cell,
     this->Ael *= cell.omega / rho_basis->nxyz;
 
     // the 2nd item of tmp_Vel
+    // eps_pot internally calls shape_gradn and now the SAFE local_grad_rho_vel_tpiba
     eps_pot(PS_TOTN_real, cell.tpiba, Sol_phi, rho_basis, epsilon, epspot);
 
     for (int i = 0; i < rho_basis->nrxx; i++)
@@ -162,4 +219,4 @@ void surchem::cal_vel(const UnitCell& cell,
 
     ModuleBase::timer::tick("surchem", "cal_vel");
     return;
-}
+}

source/source_hamilt/module_surchem/surchem.cpp

@@ -50,6 +50,9 @@ void surchem::clear()
     this->TOTN_real = nullptr;
     this->delta_phi = nullptr;
     this->epspot = nullptr;
+
+    this->Vcav.create(0, 0); 
+    this->Vel.create(0, 0);
 }
 
 surchem::~surchem()