fix memory leak

Author: Qianruipku

source/module_cell/atom_spec.cpp

@@ -142,6 +142,7 @@ void Atom::bcast_atom(void)
     {
         assert(na!=0);
         delete[] tau;
+        delete[] tau_original;
 		delete[] taud;
 	    delete[] vel;
         delete[] mag;

source/module_cell/read_atoms.cpp

@@ -567,6 +567,7 @@ bool UnitCell_pseudo::read_atom_positions(std::ifstream &ifpos, std::ofstream &o
 			if (na > 0)
 			{
        			delete[] atoms[it].tau;
+				delete[] atoms[it].tau_original;
 				delete[] atoms[it].taud;
 				delete[] atoms[it].vel;
        			delete[] atoms[it].mbl;

source/module_esolver/esolver_sdft_pw.cpp

@@ -144,7 +144,6 @@ void ESolver_SDFT_PW::postprocess()
 {
     GlobalC::en.print_occ();
 
-    ((hsolver::HSolverPW_SDFT*)phsol)->stoiter.cleanchiallorder();//release lots of memories
     if(this->maxniter == 0)
     {
         int iter = 1;
@@ -153,6 +152,7 @@ void ESolver_SDFT_PW::postprocess()
         hsolver::DiagoIterAssist::PW_DIAG_THR = std::max(std::min(1e-5, 0.1 * GlobalV::SCF_THR / std::max(1.0, GlobalC::CHR.nelec)),1e-12);
         hsolver::DiagoIterAssist::need_subspace = false;
         this->phsol->solve(this->phami, this->psi[0], this->pelec,this->stowf,istep, iter, GlobalV::KS_SOLVER, true);
+        ((hsolver::HSolverPW_SDFT*)phsol)->stoiter.cleanchiallorder();//release lots of memories
     }
     int nche_test = 0;
     if(INPUT.cal_cond)  nche_test = std::max(nche_test, INPUT.cond_nche);

source/src_pw/sto_iter.cpp

@@ -11,10 +11,10 @@
 
 double vTMv(const double *v, const double * M, const int n)
 {
-    char normal = 'N';
-    double one = 1;
-    int inc = 1;
-    double zero = 0;
+    const char normal = 'N';
+    const double one = 1;
+    const int inc = 1;
+    const double zero = 0;
     double *y = new double [n];
     dgemv_(&normal,&n,&n,&one,M,&n,v,&inc,&zero,y,&inc);
     double result = BlasConnector::dot(n,y,1,v,1);
@@ -200,11 +200,12 @@ void Stochastic_Iter::check_precision(const double ref, const double thr, const
 #ifdef __MPI
     MPI_Allreduce(MPI_IN_PLACE, &error, 1, MPI_DOUBLE, MPI_SUM , MPI_COMM_WORLD);
 #endif
-    GlobalV::ofs_running<<info<<" Chebyshev Precision: "<<abs(error/ref)*1e9<<"E-09"<<std::endl;
-    if(error/ref > thr)
+    double relative_error = abs(error/ref);
+    GlobalV::ofs_running<<info<<" Chebyshev Precision: "<<relative_error*1e9<<"E-09"<<std::endl;
+    if(relative_error > thr)
     {
         stringstream ss;
-        ss<<abs(error/ref);
+        ss<<relative_error;
         string fractxt,tartxt;
         ss>>fractxt;
         ss.clear();