Fix: deconstructor of Operator for PW base

Author: dyzheng

source/module_hamilt/ks_pw/ekinetic_pw.h

@@ -16,6 +16,8 @@ class Ekinetic : public T
         const int gk2_dim_in
     );
 
+    virtual ~Ekinetic(){};
+
     virtual void act
     (
         const psi::Psi<std::complex<double>> *psi_in, 

source/module_hamilt/ks_pw/meta_pw.h

@@ -19,6 +19,8 @@ class Meta : public T
         ModulePW::PW_Basis_K* wfcpw
     );
 
+    virtual ~Meta(){};
+
     virtual void act
     (
         const psi::Psi<std::complex<double>> *psi_in, 

source/module_hamilt/ks_pw/nonlocal_pw.h

@@ -20,6 +20,8 @@ class Nonlocal : public T
         const UnitCell_pseudo* ucell_in
     );
 
+    virtual ~Nonlocal(){};
+
     virtual void init(const int ik_in)override;
 
     virtual void act

source/module_hamilt/ks_pw/operator_pw.h

@@ -9,6 +9,7 @@ namespace hamilt
 class OperatorPW : public Operator
 {
     public:
+    virtual ~OperatorPW(){};
 
     //in PW code, different operators donate hPsi independently
     //run this->act function for the first operator and run all act() for other nodes in chain table  
@@ -29,11 +30,17 @@ class OperatorPW : public Operator
             node = (OperatorPW*)(node->next_op);
         }
 
+        //during recursive call of hPsi, delete the input psi
+        if(this->recursive) delete std::get<0>(input);
+
         ModuleBase::timer::tick("OperatorPW", "hPsi");
 
         return hpsi_info(this->hpsi, psi::Range(1, 0, 0, n_npwx/std::get<0>(input)->npol));
     }
 
+    //main function which should be modified in Operator for PW base
+    //do operation : |hpsi_choosed> = V|psi_choosed>
+    //V is the target operator act on choosed psi, the consequence should be added to choosed hpsi
     virtual void act
     (
         const psi::Psi<std::complex<double>> *psi_in, 

source/module_hamilt/ks_pw/veff_pw.h

@@ -18,6 +18,8 @@ class Veff : public T
         ModulePW::PW_Basis_K* wfcpw_in
     );
 
+    virtual ~Veff(){};
+
     virtual void act
     (
         const psi::Psi<std::complex<double>> *psi_in, 

source/module_hamilt/operator.h

@@ -12,21 +12,18 @@ class Operator
 {
     public:
     Operator(){};
-    ~Operator()
+    virtual ~Operator()
     { 
         if(this->hpsi != nullptr) delete this->hpsi;
-        this->release();
         Operator* last = this->next_op;
         if(last != nullptr) 
         {
-            last->release();
             Operator* node_delete = last;
             last = last->next_op;
             node_delete->next_op = nullptr;
             delete node_delete;
         } 
     }
-    virtual void release(){return;}
 
     typedef std::tuple<const psi::Psi<std::complex<double>>*, const psi::Range> hpsi_info;
     virtual hpsi_info hPsi(const hpsi_info& input)const {return hpsi_info(nullptr, 0);}
@@ -63,6 +60,8 @@ class Operator
     protected:
     int ik = 0;
 
+    mutable bool recursive = false;
+
     //calculation type, only different type can be in main chain table 
     int cal_type = 0;
     Operator* next_op = nullptr;
@@ -73,10 +72,21 @@ class Operator
     std::complex<double>* get_hpsi(const hpsi_info& info)const
     {
         const int nbands_range = (std::get<1>(info).range_2 - std::get<1>(info).range_1 + 1);
-        if(this->hpsi != nullptr)
+        //recursive call of hPsi, hpsi inputs as new psi, 
+        //create a new hpsi and delete old hpsi later
+        if(this->hpsi != std::get<0>(info) )
+        {
+            this->recursive = false;
+            if(this->hpsi != nullptr)
+            {
+                delete this->hpsi;
+            }
+        }
+        else
         {
-            delete this->hpsi;
+            this->recursive = true;
         }
+        //create a new hpsi
         this->hpsi = new psi::Psi<std::complex<double>>(std::get<0>(info)[0], 1, nbands_range);
 
         std::complex<double>* pointer_hpsi = this->hpsi->get_pointer();