fix: memory leak

1. void getfftixy2is(int*), and add unit test for this function
2. forget to delete pw_wfc in ESolver_KS

Author: Qianruipku

source/module_esolver/esolver.cpp

@@ -45,7 +45,7 @@ namespace ModuleESolver
 
     void clean_esolver(ESolver*& pesolver)
     {
-        if (pesolver != NULL)
+        if (pesolver != nullptr)
         {
             delete pesolver;
         }

source/module_esolver/esolver_fp.cpp

@@ -14,7 +14,7 @@ namespace ModuleESolver
     }
     ESolver_FP::~ESolver_FP()
     {
-        if(pw_rho!=NULL)    delete pw_rho;
+        if(pw_rho!=nullptr)    delete pw_rho;
     }
     void ESolver_FP::Init(Input& inp, UnitCell_pseudo& cell)
     {

source/module_esolver/esolver_ks.cpp

@@ -36,6 +36,14 @@ namespace ModuleESolver
         tmp->setbxyz(INPUT.bx,INPUT.by,INPUT.bz);
     }
 
+    ESolver_KS::~ESolver_KS()
+    {
+        if(this->pw_wfc != nullptr)   delete this->pw_wfc;
+        if(this->pelec != nullptr)    delete this->pelec;
+        if(this->phami != nullptr)    delete this->phami;
+        if(this->phsol != nullptr)    delete this->phsol;
+    }
+
     void ESolver_KS::Init(Input& inp, UnitCell_pseudo& ucell)
     {
         ESolver_FP::Init(inp,ucell);

source/module_esolver/esolver_ks.h

@@ -16,6 +16,7 @@ namespace ModuleESolver
     {
     public:
         ESolver_KS();
+        virtual ~ESolver_KS();
         // HSolver* phsol;
         double diag_ethr; // diag threshold
         double scf_thr;   // scf threshold

source/module_esolver/esolver_ks_pw.cpp

@@ -48,18 +48,6 @@ namespace ModuleESolver
     }
     ESolver_KS_PW::~ESolver_KS_PW()
     {
-        if(this->pelec!=nullptr)
-        {
-            delete this->pelec;
-        }
-        if(this->phami!=nullptr)
-        {
-            delete this->phami;
-        }
-        if(this->phsol!=nullptr)
-        {
-            delete this->phsol;
-        }
     }
 
     void ESolver_KS_PW::Init(Input& inp, UnitCell_pseudo& ucell)

source/module_pw/pw_basis.cpp

@@ -191,7 +191,7 @@ void PW_Basis::getfftixy2is(int * fftixy2is)
 //Note: please assert when is1 >= is2, fftixy2is[is1] >= fftixy2is[is2]!
     for(int ixy = 0 ; ixy < this->fftnxy ; ++ixy)   fftixy2is[ixy] = -1;
     int ixy = 0;
-    for(int is = 0; is < this->nst+1; ++is)
+    for(int is = 0; is < this->nst; ++is)
     {
         for(; ixy < this->fftnxy ; ++ixy)
         {

source/module_pw/test/test1-1-1.cpp

@@ -216,6 +216,13 @@ TEST_F(PWTEST,test1_1_1)
     {
         EXPECT_NEAR(pwtest.gg[ig], pwtest.gg_uniq[pwtest.ig2igg[ig]],1e-8);
     }
+    int * irindex = new int [pwtest.fftnxy];
+    pwtest.getfftixy2is(irindex);
+    for(int is = 0 ; is < pwtest.nst ;++is)
+    {
+        EXPECT_EQ(irindex[pwtest.is2fftixy[is]],is);
+    }
+    delete[] irindex;
 
 
 }