Refactor: decrease uninitialized member values and the risk of memory leaks in abacus (#5755)

* init variable and fix memory leak bug in module_base

* fix uninit member var in module_basis

* chang logic bug and uninit memeber value in the module cell

* chang logic bug and uninit memeber value in the module_elecstate

* chang logic bug and uninit memeber value in the module_eslover

* chang memory leak risk and uninit memeber value in the module_hamilt_general

* chang  uninit memeber value in the module_hamilt_lcao

* chang  uninit memeber value in the module_hamilt_pwdft

* fix in klist

* [pre-commit.ci lite] apply automatic fixes

* fix useless assert

* revert change in read_pp_upf100.cpp

* change uninit memeber value in module_hamilt_pw

* change uninit memeber value in module_hsolver

* change uninit memeber value in module_io

* change uninit memeber value in module_md and module_relax

* [pre-commit.ci lite] apply automatic fixes

* update nnr init data

* fix uninit member value

* update value in elecstate_energy.cpp

* add init parameter for construct in sto_func

* add value in the construct file

* [pre-commit.ci lite] apply automatic fixes

* change magnetism.cpp

* [pre-commit.ci lite] apply automatic fixes

* modify logic of elecstate_energy.cpp

---------

Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com>

Author: A-006

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,