Fix : fix leak of memories (#2027)

* fix: reduce memory when maxniter > 0

* fix leak of memories; leak in scalapack have not be solved yet

* fix bug caused by merge

* fix part of leak of memories in cblacs

Author: Qianruipku

source/module_base/blacs_connector.h

@@ -35,4 +35,5 @@ extern "C"
 	void Cblacs_gridinfo(int icontxt, int* nprow, int *npcol, int *myprow, int *mypcol);
 	int  Cblacs_pnum(int icontxt, int prow, int pcol);
 	void Cblacs_pcoord(int icontxt, int pnum, int *prow, int *pcol);
+	void Cblacs_exit(int icontxt);
 }

source/module_cell/module_neighbor/sltk_atom_arrange.cpp

@@ -179,6 +179,7 @@ void atom_arrange::delete_vector(
 		}
 
 		delete[] grid_d.Cell;
+		grid_d.init_cell_flag = false;
 	}
 	return;
 }

source/module_elecstate/module_charge/charge_extra.h

@@ -35,13 +35,13 @@ class Charge_Extra
     int rho_extr;
 
     // for the second-order extrapolation
-    ModuleBase::Vector3<double> *pos_old1;
-    ModuleBase::Vector3<double> *pos_old2;
-    ModuleBase::Vector3<double> *pos_now;
-    ModuleBase::Vector3<double> *pos_next;
+    ModuleBase::Vector3<double> *pos_old1 = nullptr;
+    ModuleBase::Vector3<double> *pos_old2 = nullptr;
+    ModuleBase::Vector3<double> *pos_now = nullptr;
+    ModuleBase::Vector3<double> *pos_next = nullptr;
 
-    double** delta_rho1;
-    double** delta_rho2;
+    double** delta_rho1 = nullptr;
+    double** delta_rho2 = nullptr;
 
     double alpha,beta;
 

source/module_esolver/esolver_ks_pw_tool.cpp

@@ -79,7 +79,6 @@ void ESolver_KS_PW<FPTYPE, Device>:: jjcorr_ks(const int ik, const int nt, const
     char transc = 'C';
     const int ndim = 3;
     const int npwx = GlobalC::wf.npwx;
-    const double tpiba = GlobalC::ucell.tpiba;
     const int nbands = GlobalV::NBANDS;
     const double ef = this->pelec->ef;
     const int npw = GlobalC::kv.ngk[ik];
@@ -208,7 +207,7 @@ void ESolver_KS_PW<FPTYPE, Device>::calcondw(const int nt,
     }
     cout << setprecision(6) << "DC electrical conductivity: " << cw11[0] - (cw11[1] - cw11[0]) * 0.5 << " Sm^-1"
          << endl;
-    cout << setprecision(6) << "Thermal conductivity: " << kappa[0] - (kappa[1] - kappa[0]) * 0.5 << " Wm^-1" << endl;
+    cout << setprecision(6) << "Thermal conductivity: " << kappa[0] - (kappa[1] - kappa[0]) * 0.5 << " W(mK)^-1" << endl;
     ;
     ofscond.close();
 

source/module_hamilt_pw/hamilt_pwdft/stress_func_nl.cpp

@@ -292,11 +292,11 @@ void Stress_Func<FPTYPE, Device>::stress_nl(ModuleBase::matrix& sigma, const Mod
     delmem_complex_op()(this->ctx, pvkb0);
     delmem_complex_op()(this->ctx, dbecp);
     delmem_complex_op()(this->ctx, dbecp_noevc);
+	delmem_var_h_op()(this->cpu_ctx, sigmanlc);
     if (this->device == psi::GpuDevice) {
         delmem_var_op()(this->ctx, d_wg);
         delmem_var_op()(this->ctx, gcar);
         delmem_var_op()(this->ctx, kvec_c);
-        delmem_var_h_op()(this->cpu_ctx, sigmanlc);
         delmem_int_op()(this->ctx, atom_nh);
         delmem_int_op()(this->ctx, atom_na);
         delmem_complex_op()(this->ctx, pvkb2);

source/module_io/to_wannier90.cpp

@@ -36,6 +36,12 @@ toWannier90::~toWannier90()
         delete[] exclude_bands;
     if (GlobalV::BASIS_TYPE == "lcao")
         delete unk_inLcao;
+    delete[] R_centre;
+    delete[] L;
+    delete[] m;
+    delete[] rvalue;
+    delete[] alfa;
+    delete[] tag_cal_band;
 }
 
 void toWannier90::init_wannier(const ModuleBase::matrix& ekb, const psi::Psi<std::complex<double>> *psi)
@@ -225,6 +231,8 @@ void toWannier90::read_nnkp()
                 nnkp_read >> x_axis[count].x >> x_axis[count].y >> x_axis[count].z;
                 ModuleBase::GlobalFunc::READ_VALUE(nnkp_read, alfa[count]);
             }
+            delete[] z_axis;
+            delete[] x_axis;
         }
     }
     else
@@ -1380,6 +1388,7 @@ void toWannier90::produce_trial_in_pw(const int &ik, ModuleBase::ComplexMatrix &
             }
         }
     }
+    delete[] gk;
 }
 
 void toWannier90::get_trial_orbitals_lm_k(const int wannier_index,

source/module_io/to_wannier90.h

@@ -43,15 +43,15 @@ class toWannier90
     std::vector<std::vector<ModuleBase::Vector3<double>>> nncell;
     int nntot = 0;
     int num_wannier;
-    int *L;
-    int *m;
-    int *rvalue;
-    double *alfa;
-    ModuleBase::Vector3<double> *R_centre;
+    int *L = nullptr;
+    int *m = nullptr;
+    int *rvalue = nullptr;
+    double *alfa = nullptr;
+    ModuleBase::Vector3<double> *R_centre = nullptr;
     std::string wannier_file_name = "seedname";
     int num_exclude_bands = 0;
-    int *exclude_bands;
-    bool *tag_cal_band;
+    int *exclude_bands = nullptr;
+    bool *tag_cal_band = nullptr;
     int num_bands;
     bool gamma_only_wannier = false;
     std::string wannier_spin = "up";
@@ -105,7 +105,7 @@ class toWannier90
     void get_lcao_wfc_global_ik(std::complex<double> **ctot, std::complex<double> **cc);
 
   private:
-    std::complex<double> ***wfc_k_grid;
+    std::complex<double> ***wfc_k_grid = nullptr;
 };
 
 #endif

source/module_orbital/ORB_control.cpp

@@ -3,6 +3,7 @@
 #include "module_base/timer.h"
 #include "module_base/parallel_common.h"
 #include "module_base/lapack_connector.h"
+#include "module_base/blacs_connector.h"
 #include "module_base/memory.h"
 
 //#include "build_st_pw.h"
@@ -39,7 +40,9 @@ ORB_control::ORB_control() :
     setup_2d(false)
 {}
 ORB_control::~ORB_control()
-{}
+{
+    Cblacs_exit(1); //delete global variables in cblacs but do not close MPI
+}
 
 void ORB_control::read_orb_first(
     std::ofstream& ofs_in,