Refactor: decrease uninitialized member values and the risk of memory leaks in abacus

source/module_base/intarray.h

@@ -141,9 +141,14 @@ class IntArray
     }
 
   private:
-    int size;
-    int dim;
-    int bound1, bound2, bound3, bound4, bound5, bound6;
+    int size=0;
+    int dim=0;
+    int bound1=0;
+    int bound2=0; 
+    int bound3=0;
+    int bound4=0; 
+    int bound5=0; 
+    int bound6=0;
     static int arrayCount;
     void freemem();
 };

source/module_base/inverse_matrix.h

@@ -20,13 +20,13 @@ class Inverse_Matrix_Complex
 	void init( const int &dim_in);
 
 	private:
-	int dim;
-	double *e;
-	int lwork;
-	std::complex<double> *work2;
-	double* rwork;
-	int info;
-	bool allocate; //mohan add 2012-04-02
+	int dim=0;
+	double *e=nullptr;
+	int lwork=0;
+	std::complex<double> *work2=nullptr;
+	double* rwork=nullptr;
+	int info=0;
+	bool allocate=false; //mohan add 2012-04-02
 
 	ModuleBase::ComplexMatrix EA;
 };

source/module_base/memory.cpp

@@ -436,6 +436,7 @@ void Memory::print_all(std::ofstream &ofs)
 #if defined(__CUDA) || defined(__ROCM)
 	if(!init_flag_gpu) 
 	{
+		delete[] print_flag;
 		return;
 	}
 

source/module_basis/module_ao/ORB_nonlocal.cpp

@@ -7,6 +7,7 @@ Numerical_Nonlocal::Numerical_Nonlocal()
 	//question remains
 	this->type = 0;
 	this->lmax = 0;
+	this->rcut_max = 0.0;
 	this->Proj = new Numerical_Nonlocal_Lm[1];
 	this->nproj = -1;
 	//zhengdy-soc, for optimize nonlocal part
@@ -49,6 +50,7 @@ void Numerical_Nonlocal::set_type_info
 //----------------------------------------------------------
 	//only store radial function
 	delete[] Proj;
+	this->Proj = nullptr;
 	this->Proj = new Numerical_Nonlocal_Lm[this->nproj];
 
 	for (int p1=0; p1<nproj; p1++)

source/module_basis/module_ao/ORB_nonlocal.h

@@ -44,20 +44,20 @@ class Numerical_Nonlocal
 
 	Numerical_Nonlocal_Lm* Proj; ///< length: nproj(only store radial function )
 
-	const double& get_rcut_max(void) const { return rcut_max; }
+	const double& get_rcut_max() const { return rcut_max; }
     const int& get_nproj() const { return nproj; }
 
 	private:
 
-	std::string label; /// <element label
+	std::string label=""; /// <element label
 
 	int type; ///< element index
 
 	int lmax; ///< max value of L angular momentum
 
-	double rcut_max;
+	double rcut_max=0.0;
 
-	std::string type_ps; ///<local or nonlocal
+	std::string type_ps=""; ///<local or nonlocal
 
 	int nproj;
 

source/module_basis/module_ao/ORB_nonlocal_lm.cpp

@@ -16,6 +16,7 @@ Numerical_Nonlocal_Lm::Numerical_Nonlocal_Lm()
 	label = "";
 	index_atom_type = 0;
 	angular_momentum_l = 0;
+	index_proj = 0;
 
 	nr = 1;
 	nk = 1;
@@ -34,7 +35,7 @@ Numerical_Nonlocal_Lm::~Numerical_Nonlocal_Lm()
 	this->freemem();
 }
 
-void Numerical_Nonlocal_Lm::renew(void)
+void Numerical_Nonlocal_Lm::renew()
 {
 	assert(nr_uniform>0);
 	assert(nr>0);
@@ -55,7 +56,7 @@ void Numerical_Nonlocal_Lm::renew(void)
 	ModuleBase::GlobalFunc::ZEROS(beta_k, nk);
 }
 
-void Numerical_Nonlocal_Lm::freemem(void)
+void Numerical_Nonlocal_Lm::freemem()
 {
 	delete[] this->r_radial;
 	delete[] this->rab;
@@ -246,7 +247,7 @@ void Numerical_Nonlocal_Lm::extra_uniform(const double &dr_uniform_in)
 }
 */
 
-void Numerical_Nonlocal_Lm::get_kradial(void)
+void Numerical_Nonlocal_Lm::get_kradial()
 {
     //ModuleBase::TITLE("Numerical_Nonlocal_Lm","get_kradial");
     double *jl = new double[nr];

source/module_basis/module_ao/parallel_orbitals.cpp

@@ -6,12 +6,20 @@
 
 Parallel_Orbitals::Parallel_Orbitals()
 {
-    loc_sizes = nullptr;
-
+    this->loc_sizes = nullptr;
     // in multi-k, 2D-block-division variables for FT (R<->k)
-    nnr = 1;
-    nlocdim = nullptr;
-    nlocstart = nullptr;
+    this->nlocdim = nullptr;
+    this->nlocstart = nullptr;
+    this->nnr = 1;
+    this->ncol_bands = 0;
+    this->nrow_bands=0;
+    this->nloc_wfc=0;
+    this->nloc_Eij=0;
+    this->lastband_in_proc=0;
+    this->lastband_number=0;
+    this->loc_size=0;
+    this->nbands = 0;
+
 }
 
 Parallel_Orbitals::~Parallel_Orbitals()

source/module_basis/module_ao/parallel_orbitals.h

@@ -29,7 +29,7 @@ class Parallel_Orbitals : public Parallel_2D
     /// number of elements(basis-pairs) in this processon
     /// on all adjacent atoms-pairs(2D division)
     ///---------------------------------------
-    int nnr;
+    int nnr=1;
 	int *nlocdim;
 	int *nlocstart;
 
@@ -80,7 +80,7 @@ class Parallel_Orbitals : public Parallel_2D
 
     int get_nbands() const;
 
-    int nbands = 0;
+    int nbands;
 
     /**
      * @brief gather global indexes of orbitals in this processor

source/module_basis/module_pw/pw_basis_big.h

@@ -34,10 +34,12 @@ class PW_Basis_Big : public PW_Basis_Sup
         bxyz = bx * by * bz;
     }
     int bx = 1, by = 1, bz = 1, bxyz = 1;
-    int nbx, nby, nbz;
-    int nbzp;
-    int nbxx;
-    int nbzp_start;
+    int nbx=0;
+    int nby=0;
+    int nbz=0;
+    int nbzp=0;
+    int nbxx=0;
+    int nbzp_start=0;
 
     void autoset_big_cell_size(int& b_size, const int& nc_size, const int nproc = 0)
     {

source/module_basis/module_pw/pw_basis_k.h

@@ -94,9 +94,9 @@ class PW_Basis_K : public PW_Basis
     double *gk2=nullptr; // modulus (G+K)^2 of G vectors [npwk_max*nks]
 
     // liuyu add 2023-09-06
-    double erf_ecut;   // the value of the constant energy cutoff
-    double erf_height; // the height of the energy step for reciprocal vectors
-    double erf_sigma;  // the width of the energy step for reciprocal vectors
+    double erf_ecut=0.0;   // the value of the constant energy cutoff
+    double erf_height=0.0; // the height of the energy step for reciprocal vectors
+    double erf_sigma=0.0;  // the width of the energy step for reciprocal vectors
 
     //collect gdirect, gcar, gg
     void collect_local_pw(const double& erf_ecut_in = 0.0,

source/module_basis/module_pw/pw_basis_k_big.h

@@ -30,8 +30,13 @@ class PW_Basis_K_Big: public PW_Basis_K
         by = by_in;
         bz = bz_in;
     }
-    int bx,by,bz;
-    int nbx, nby, nbz;
+    int bx=0;
+    int by=0;
+    int bz=0;
+    int nbx=0;
+    int nby=0;
+    int nbz=0;
+
     virtual void distribute_r()
     {
         bx = (bx == 0) ? 2 : bx;
@@ -51,7 +56,8 @@ class PW_Basis_K_Big: public PW_Basis_K
         for(int ip = 0 ; ip < this->poolnproc ; ++ip)
         {
             this->numz[ip] = npbz*this->bz;
-            if(ip < modbz)   this->numz[ip]+=this->bz;
+            if(ip < modbz) {   this->numz[ip]+=this->bz;
+}
             if(ip < this->poolnproc - 1)   this->startz[ip+1] = this->startz[ip] + numz[ip];
             if(ip == this->poolrank) 
             {

source/module_cell/klist.cpp

@@ -15,34 +15,18 @@
 
 K_Vectors::K_Vectors()
 {
-#ifdef _MCD_CHECK
-    FILE* out;
-    out = fopen("1_Memory", "w");
-    if (out == NULL)
-    {
-        std::cout << "\n Can't open file!";
-        ModuleBase::QUIT();
-    }
-    _MCD_RealTimeLog(out);
-    _MCD_MemStatLog(out);
-//	showMemStats();
-#endif
 
     nspin = 0; // default spin.
     kc_done = false;
     kd_done = false;
-
+    nkstot_full = 0;
     nks = 0;
     nkstot = 0;
     k_nkstot = 0; // LiuXh add 20180619
 }
 
 K_Vectors::~K_Vectors()
 {
-//	ModuleBase::TITLE("K_Vectors","~K_Vectors");
-#ifdef _MCD_CHECK
-    showMemStats();
-#endif
 }
 
 int K_Vectors::get_ik_global(const int& ik, const int& nkstot)
@@ -963,7 +947,8 @@ void K_Vectors::ibz_kpoint(const ModuleSymmetry::Symmetry& symm,
                         break;
                     }
                 }
-                if (exist_number != -1) break;
+                if (exist_number != -1) { break;
+}
             }
             this->kstars[exist_number].insert(std::make_pair(isym, kvec_d[i]));
         }

source/module_cell/klist.h

@@ -19,7 +19,7 @@ class K_Vectors
     std::vector<int> ngk; /// ngk, number of plane waves for each k point
     std::vector<int> isk; /// distinguish spin up and down k points
 
-    int nmp[3];                 /// Number of Monhorst-Pack
+    int nmp[3]={0};                 /// Number of Monhorst-Pack
     std::vector<int> kl_segids; /// index of kline segment
 
     /// @brief equal k points to each ibz-kpont, corresponding to a certain symmetry operations. 
@@ -163,7 +163,7 @@ class K_Vectors
     int nspin;
     bool kc_done;
     bool kd_done;
-    double koffset[3];   // used only in automatic k-points.
+    double koffset[3]={0.0};   // used only in automatic k-points.
     std::string k_kword; // LiuXh add 20180619
     int k_nkstot;        // LiuXh add 20180619
     bool is_mp = false;  // Monkhorst-Pack

source/module_cell/module_neighbor/sltk_atom.cpp

@@ -9,4 +9,7 @@ FAtom::FAtom()
 	z = 0.0;
 	type = 0;
 	natom = 0;
+	cell_x = 0;
+	cell_y = 0;
+	cell_z = 0;
 }

source/module_cell/module_neighbor/sltk_grid.h

@@ -26,24 +26,24 @@ class Grid
     void init(std::ofstream& ofs, const UnitCell& ucell, const double radius_in, const bool boundary = true);
 
     // Data
-    bool pbc; // When pbc is set to false, periodic boundary conditions are explicitly ignored.
-    double sradius2; // searching radius squared (unit:lat0)
-    double sradius;  // searching radius (unit:lat0)
+    bool pbc=false; // When pbc is set to false, periodic boundary conditions are explicitly ignored.
+    double sradius2=0.0; // searching radius squared (unit:lat0)
+    double sradius=0.0;  // searching radius (unit:lat0)
 
     // coordinate range of the input atom (unit:lat0)
-    double x_min;
-    double y_min;
-    double z_min;
-    double x_max;
-    double y_max;
-    double z_max;
+    double x_min=0.0;
+    double y_min=0.0;
+    double z_min=0.0;
+    double x_max=0.0;
+    double y_max=0.0;
+    double z_max=0.0;
 
     // The algorithm for searching neighboring atoms uses a "box" partitioning method. 
     // Each box has an edge length of sradius, and the number of boxes in each direction is recorded here.
-    double box_edge_length;
-    int box_nx;
-    int box_ny;
-    int box_nz;
+    double box_edge_length=0.0;
+    int box_nx=0;
+    int box_ny=0;
+    int box_nz=0;
 
     void getBox(int& bx, int& by, int& bz, const double& x, const double& y, const double& z)
     {
@@ -104,12 +104,12 @@ class Grid
     void Construct_Adjacent_final(const FAtom& fatom1, FAtom* fatom2);
 
     void Check_Expand_Condition(const UnitCell& ucell);
-    int glayerX;
-    int glayerX_minus;
-    int glayerY;
-    int glayerY_minus;
-    int glayerZ;
-    int glayerZ_minus;
+    int glayerX=0;
+    int glayerX_minus=0;
+    int glayerY=0;
+    int glayerY_minus=0;
+    int glayerZ=0;
+    int glayerZ_minus=0;
 };
 
 #endif

source/module_cell/module_paw/paw_element.cpp

@@ -67,7 +67,7 @@ void Paw_Element::read_paw_xml(std::string filename)
         this->lstate[istate] = this->extract_int(line,"l=");
         lmax = std::max(lmax, lstate[istate]);
 
-        int pos = line.find("f=");
+        size_t pos = line.find("f=");
         if(pos!=std::string::npos)
         {
             this->lstate_occ[istate] = this->extract_double(line,"f=");
@@ -178,7 +178,7 @@ std::string Paw_Element::scan_file(std::ifstream &ifs, std::string pattern)
 
 double Paw_Element::extract_double(std::string line, std::string key)
 {
-    int index = line.find(key);
+    size_t index = line.find(key);
     if (index != std::string::npos)
     {
         std::stringstream tmp;
@@ -198,7 +198,7 @@ double Paw_Element::extract_double(std::string line, std::string key)
 
 std::string Paw_Element::extract_string(std::string line, std::string key)
 {
-    int index = line.find(key);
+    size_t index = line.find(key);
     if (index != std::string::npos)
     {
         std::stringstream tmp;
@@ -218,7 +218,7 @@ std::string Paw_Element::extract_string(std::string line, std::string key)
 
 int Paw_Element::extract_int(std::string line, std::string key)
 {
-    int index = line.find(key);
+    size_t index = line.find(key);
     if (index != std::string::npos)
     {
         std::stringstream tmp;