fix bug

Author: A-006

source/module_basis/module_pw/test_serial/pw_basis_k_test.cpp

@@ -49,7 +49,7 @@ TEST_F(PWBasisKTEST,Constructor)
 	EXPECT_EQ(basis_k2.fft_bundle.precision,"double");
 	ModulePW::PW_Basis_K basis_k3(device_flag, precision_single);
 	EXPECT_EQ(basis_k3.precision,"single");
-	EXPECT_EQ(basis_k3.fft_bundle.precision,"mixing");
+	EXPECT_EQ(basis_k3.fft_bundle.precision,"single");
 }
 
 TEST_F(PWBasisKTEST,Initgrids1)

source/module_esolver/esolver_fp.cpp

@@ -27,7 +27,11 @@ ESolver_FP::ESolver_FP()
 
 ESolver_FP::~ESolver_FP()
 {
-    delete pw_rho;
+    if (pw_rho_flag == 1)
+    {
+        delete this->pw_rho;
+        this->pw_rho_flag = 0;
+    }
     if ( PARAM.globalv.double_grid)
     {
         delete pw_rhod;
@@ -60,6 +64,7 @@ void ESolver_FP::before_all_runners(UnitCell& ucell, const Input_para& inp)
         }
     #endif
     pw_rho = new ModulePW::PW_Basis_Big(fft_device, fft_precison);
+    pw_rho_flag = 1;
     if (PARAM.globalv.double_grid)
     {
         pw_rhod = new ModulePW::PW_Basis_Big(fft_device, fft_precison);

source/module_esolver/esolver_fp.h

@@ -95,6 +95,9 @@ class ESolver_FP: public ESolver
 
     //! solvent model
     surchem solvent;
+
+    int pw_rho_flag  = 0; ///< flag for pw_rho, 0: not initialized, 1: initialized
+
 };
 } // namespace ModuleESolver
 

source/module_lr/esolver_lrtd_lcao.cpp

@@ -226,7 +226,11 @@ LR::ESolver_LR<T, TR>::ESolver_LR(ModuleESolver::ESolver_KS_LCAO<T, TR>&& ks_sol
     this->gint_->reset_DMRGint(1);
 
     // move pw basis
-    delete this->pw_rho;    // newed in ESolver_FP::ESolver_FP
+    if (this->pw_rho_flag)
+    {
+        this->pw_rho_flag = 0;
+        delete this->pw_rho;    // newed in ESolver_FP::ESolver_FP
+    }
     this->pw_rho = ks_sol.pw_rho;
     ks_sol.pw_rho = nullptr;
     //init potential and calculate kernels using ground state charge