change uninit memeber value in module_md and module_relax

Author: A-006

source/module_io/unk_overlap_lcao.h

@@ -29,9 +29,9 @@ class unkOverlap_lcao
     std::vector<std::vector<std::vector<double>>> psi_psi;
     std::vector<std::vector<std::vector<ModuleBase::Vector3<double>>>> psi_r_psi;
     bool allocate_flag;                      // translate: Used to initialize the array
-    int** cal_tag;                           // Used for parallel scheme
+    int** cal_tag=nullptr;                           // Used for parallel scheme
 
-    int kpoints_number;
+    int kpoints_number=0;
 
     std::vector<double> rcut_orb_; // real space cutoffs of LCAO orbitals' radial functions
 

source/module_md/fire.h

@@ -41,7 +41,7 @@ class FIRE : public MD_base
      */
     void check_fire(void);
 
-    double max;         ///< max force
+    double max=0.0;         ///< max force
     double alpha_start; ///< alpha_start begin
     double alpha;       ///< alpha begin
     double finc;        ///< finc begin

source/module_md/md_base.h

@@ -82,13 +82,13 @@ class MD_base
     ModuleBase::Vector3<double>* force; ///< force of each atom
     ModuleBase::matrix virial;          ///< virial for this lattice
     ModuleBase::matrix stress;          ///< stress for this lattice
-    double potential;                   ///< potential energy
+    double potential=0.0;               ///< potential energy
     double kinetic;                     ///< kinetic energy
 
   protected:
     const MD_para& mdp; ///< input parameters used in md
-    UnitCell& ucell; ///< unitcell information
-    double energy_;  ///< total energy of the system
+    UnitCell& ucell;    ///< unitcell information
+    double energy_=0.0; ///< total energy of the system
 
     bool cal_stress;  ///< whether calculate stress
     int my_rank;      ///< MPI rank of the processor

source/module_md/msst.h

@@ -59,8 +59,8 @@ class MSST : public MD_base
     double v0;                            ///< initial volume
     double e0;                            ///< initial energy
     double totmass;                       ///< total mass of the cell
-    double lag_pos;                       ///< Lagrangian location of cell
-    double vsum;                          ///< sum over v^2
+    double lag_pos=0.0;                   ///< Lagrangian location of cell
+    double vsum=0.0;                      ///< sum over v^2
     double msst_vel;                      ///< shock msst_vel (\AA/fs)
     double msst_qmass;                    ///< cell mass-like parameter (mass^2/length^4)
     double msst_vis;                      ///< artificial msst_vis (mass/length/time)

source/module_md/nhchain.h

@@ -71,33 +71,33 @@ class Nose_Hoover : public MD_base
     const static int nys = 7; ///< the number of scale evolution operator
     double w[nys];            ///< scale evolution operator
 
-    int tdof;         ///< particle degree of freedom
-    double t_target;  ///< target temperature
-    double* mass_eta; ///< mass of thermostats coupled with particles
-    double* eta;      ///< position of thermostats coupled with particles
-    double* v_eta;    ///< velocity of thermostats coupled with particles
-    double* g_eta;    ///< acceleration of thermostats coupled with particles
+    int tdof;           ///< particle degree of freedom
+    double t_target=0.0;///< target temperature
+    double* mass_eta;   ///< mass of thermostats coupled with particles
+    double* eta;        ///< position of thermostats coupled with particles
+    double* v_eta;      ///< velocity of thermostats coupled with particles
+    double* g_eta;      ///< acceleration of thermostats coupled with particles
 
-    int npt_flag;         ///< whether NPT ensemble
-    double mass_omega[6]; ///< mass of lattice component
-    double v_omega[6];    ///< velocity of lattice component
-    double pstart[6];     ///< initial stress components
-    double pstop[6];      ///< final stress components
-    double pfreq[6];      ///< Oscillation frequency, used to determine qmass of thermostats coupled with barostat
-    int pflag[6];         ///< control stress components
-    int pdim;             ///< pdim = pflag[0] + pflag[1] + pflag[2], number of barostatted dims
-    double p_target[6];   ///< target stress components
-    double p_hydro;       ///< target hydrostatic target pressure
-    double p_current[6];  ///< current stress after coupled
-    double* mass_peta;    ///< mass of thermostats coupled with barostat
-    double* peta;         ///< position of thermostats coupled with barostat
-    double* v_peta;       ///< velocity of thermostats coupled with barostat
-    double* g_peta;       ///< acceleration of thermostats coupled with barostat
-    double mtk_term;      ///< mtk correction
-    double md_tfreq;      ///< Oscillation frequency, used to determine qmass of thermostats coupled with particles
-    double md_pfirst;     ///< Initial pressure
-    double md_plast;      ///< Final pressure
-    double md_pfreq;      ///< Oscillation frequency, used to determine qmass of thermostats coupled with barostat
+    int npt_flag;                ///< whether NPT ensemble
+    double mass_omega[6];        ///< mass of lattice component
+    double v_omega[6];           ///< velocity of lattice component
+    double pstart[6];            ///< initial stress components
+    double pstop[6];             ///< final stress components
+    double pfreq[6];             ///< Oscillation frequency, used to determine qmass of thermostats coupled with barostat
+    int pflag[6];                ///< control stress components
+    int pdim;                    ///< pdim = pflag[0] + pflag[1] + pflag[2], number of barostatted dims
+    double p_target[6];          ///< target stress components
+    double p_hydro = 0.0;        ///< target hydrostatic target pressure
+    double p_current[6] = {0.0}; ///< current stress after coupled
+    double* mass_peta;           ///< mass of thermostats coupled with barostat
+    double* peta;                ///< position of thermostats coupled with barostat
+    double* v_peta;              ///< velocity of thermostats coupled with barostat
+    double* g_peta;              ///< acceleration of thermostats coupled with barostat
+    double mtk_term=0;           ///< mtk correction
+    double md_tfreq;             ///< Oscillation frequency, used to determine qmass of thermostats coupled with particles
+    double md_pfirst;            ///< Initial pressure
+    double md_plast;             ///< Final pressure
+    double md_pfreq;             ///< Oscillation frequency, used to determine qmass of thermostats coupled with barostat
 };
 
 #endif

source/module_relax/relax_old/bfgs_basic.h

@@ -39,15 +39,15 @@ class BFGS_Basic
     static double relax_bfgs_w2; // fixed: parameters for Wolfe conditions.
 
   protected:
-    bool save_flag;
-    bool tr_min_hit; //.TRUE. if the trust_radius has already been set
+    bool save_flag=false;
+    bool tr_min_hit=false; //.TRUE. if the trust_radius has already been set
                      // to the minimum value at the previous step
 
     // mohan add 2010-07-27
     double check_move(const double& lat0, const double& pos, const double& pos_p);
 
   private:
-    bool wolfe_flag;
+    bool wolfe_flag=false;
     ModuleBase::matrix inv_hess;
 
     int bfgs_ndim;

source/module_relax/relax_old/ions_move_cg.h

@@ -13,15 +13,15 @@ class Ions_Move_CG
     void start(UnitCell &ucell, const ModuleBase::matrix &force, const double &etot);
 
     static double RELAX_CG_THR;
-    int sd_step;
-    int cg_step;
+    int sd_step=0;
+    int cg_step=0;
 
   private:
     double *pos0;
     double *grad0;
     double *cg_grad0;
     double *move0;
-    double e0;
+    double e0=0.0;
     // setup gradients.
     void setup_cg_grad(double *grad,
                        const double *grad0,

source/module_relax/relax_old/lattice_change_cg.h

@@ -18,7 +18,7 @@ class Lattice_Change_CG
     double *grad0;
     double *cg_grad0;
     double *move0;
-    double e0;
+    double e0=0.0;
 
     // setup gradients.
     void setup_cg_grad(double *grad,