Fix memory leaks in LCAO part (#1003)

* gint : remove old code in src_lcao

* fixed some memory leaks

* replace new XXX[1] by nullptr

* fix a bug introduced by previous commit

Co-authored-by: wenfei-li <[email protected]>

Author: wenfei-li

source/module_cell/atom_pseudo.cpp

@@ -6,8 +6,8 @@ Atom_pseudo::Atom_pseudo()
 	pseudo_fn = "not_init";
 	mass = 0.0;
 
-	for(int is=0;is<4;is++) this->index1_soc[is] = new int[1];
-	for(int is=0;is<4;is++) this->index2_soc[is] = new int[1];
+	for(int is=0;is<4;is++) this->index1_soc[is] = nullptr;
+	for(int is=0;is<4;is++) this->index2_soc[is] = nullptr;
 
 }
 

source/module_cell/pseudo_nc.cpp

@@ -4,25 +4,25 @@ pseudo_nc::pseudo_nc()
 {
 // pseudo_h
 	els = new std::string[1];
-	lchi = new int[1];
-	oc = new double[1];
-	jjj = new double[1];
-	jchi = new double[1];
-	nn = new int[1];
+	lchi = nullptr;
+	oc = nullptr;
+	jjj = nullptr;
+	jchi = nullptr;
+	nn = nullptr;
 	has_so = false;
 	zv = 0;
 
 // pseudo local parts
-	vloc_at =  new double[1];
+	vloc_at =  nullptr;
 
 // pseudo_atom
-	r = new double[1];
-	rab = new double[1];
-	rho_at = new double[1];
-	rho_atc = new double[1];
+	r = nullptr;
+	rab = nullptr;
+	rho_at = nullptr;
+	rho_atc = nullptr;
 
 // pseudo_nc
-	lll = new int[1];
+	lll = nullptr;
 }
 
 pseudo_nc::~pseudo_nc()

source/module_cell/read_pp.cpp

@@ -12,22 +12,22 @@ using namespace std;
 Pseudopot_upf::Pseudopot_upf()
 {
 	this->els = new std::string[1];
-	this->lchi = new int[1];
-	this->oc = new double[1];
+	this->lchi = nullptr;
+	this->oc = nullptr;
 
-	this->r = new double[1];
-	this->rab = new double[1];
-	this->vloc = new double[1];
+	this->r = nullptr;
+	this->rab = nullptr;
+	this->vloc = nullptr;
 
-	this->kkbeta = new int[1];
-	this->lll = new int[1];
+	this->kkbeta = nullptr;
+	this->lll = nullptr;
 
-	this->rho_at = new double[1];
-	this->rho_atc = new double[1];
+	this->rho_at = nullptr;
+	this->rho_atc = nullptr;
 
-	this->nn = new int[1];//zhengdy-soc
-	this->jchi = new double[1];
-	this->jjj = new double[1];
+	this->nn = nullptr;//zhengdy-soc
+	this->jchi = nullptr;
+	this->jjj = nullptr;
 
 	functional_error = 0;//xiaohui add 2015-03-24
 }

source/module_cell/read_pp_blps.cpp

@@ -9,8 +9,8 @@ int Pseudopot_upf::read_pseudo_blps(std::ifstream &ifs)
     this->nbeta = 0;
     delete[] kkbeta;
     delete[] lll;
-    this->kkbeta = new int[1];
-    this->lll = new int[1];
+    this->kkbeta = nullptr;
+    this->lll = nullptr;
     this->beta.create(1, 1);
     this->dion.create(1, 1);
 

source/module_cell/read_pp_upf100.cpp

@@ -281,8 +281,8 @@ void Pseudopot_upf::read_pseudo_nl(std::ifstream &ifs)
 	{
 		delete[] kkbeta;
 		delete[] lll;
-		this->kkbeta = new int[1];
-		this->lll = new int[1];
+		this->kkbeta = nullptr;
+		this->lll = nullptr;
 		this->beta.create(1, 1);
 		this->dion.create(1, 1);
 		return;

source/module_cell/setup_nonlocal.cpp

@@ -10,7 +10,7 @@
 InfoNonlocal::InfoNonlocal()
 {
     this->Beta = new Numerical_Nonlocal[1];
-	this->nproj = new int[1];
+	this->nproj = nullptr;
     this->nprojmax = 0;
     this->rcutmax_Beta = 0.0;
 }

source/module_cell/unitcell.cpp

@@ -44,7 +44,7 @@ UnitCell::UnitCell()
     omega = 0.0;
 
     atom_label = new string[1];
-    atom_mass = new double[1];
+    atom_mass = nullptr;
     pseudo_fn = new string[1];
 }
 

source/module_deepks/LCAO_deepks.cpp

@@ -31,9 +31,9 @@ LCAO_Deepks::LCAO_Deepks()
 {
     alpha_index = new ModuleBase::IntArray[1];
     inl_index = new ModuleBase::IntArray[1];
-    inl_l = new int[1];
-    H_V_delta = new double[1];
-    H_V_deltaR = new double[1];
+    inl_l = nullptr;
+    H_V_delta = nullptr;
+    H_V_deltaR = nullptr;
 }
 
 //Desctructor of the class

source/module_deepks/test/klist_1.cpp

@@ -11,8 +11,8 @@ namespace Test_Deepks
 		kvec_c = new ModuleBase::Vector3<double>[1];
 		kvec_d.resize(1);
 
-		wk = new double[1];
-		isk = new int[1];
+		wk = nullptr;
+		isk = nullptr;
 
 		nkstot = 0;
 	}

source/module_deepks/test/parallel_orbitals.cpp

@@ -5,8 +5,8 @@ namespace Test_Deepks
 
     Parallel_Orbitals::Parallel_Orbitals()
     {
-        trace_loc_row = new int[1];
-        trace_loc_col = new int[1];
+        trace_loc_row = nullptr;
+        trace_loc_col = nullptr;
     }
 
     Parallel_Orbitals::~Parallel_Orbitals()