update func in getter

Author: A-006

source/module_elecstate/elecstate_getters.cpp

@@ -23,10 +23,6 @@ int get_xc_func_type()
     return XC_Functional::get_func_type();
 }
 
-std::string get_input_vdw_method()
-{
-    return PARAM.inp.vdw_method;
-}
 
 double get_ucell_tot_magnetization()
 {

source/module_elecstate/elecstate_getters.h

@@ -13,8 +13,6 @@ double get_ucell_omega();
 double get_ucell_tpiba();
 /// @brief get the value of XC_Functional::func_type
 int get_xc_func_type();
-/// @brief get the value of INPUT.vdw_method
-std::string get_input_vdw_method();
 /// @brief get the value of GlobalC::ucell.magnet.tot_magnetization
 double get_ucell_tot_magnetization();
 /// @brief get the value of GlobalC::ucell.magnet.abs_magnetization

source/module_elecstate/elecstate_print.cpp

@@ -339,7 +339,7 @@ void ElecState::print_etot(const bool converged,
         energies_Ry.push_back(this->f_en.demet);
         titles.push_back("E_descf");
         energies_Ry.push_back(this->f_en.descf);
-        std::string vdw_method = get_input_vdw_method();
+        std::string vdw_method = PARAM.inp.vdw_method;
         if (vdw_method == "d2") // Peize Lin add 2014-04, update 2021-03-09
         {
             titles.push_back("E_vdwD2");

source/module_elecstate/test/elecstate_print_test.cpp

@@ -33,11 +33,6 @@ void ElecState::calculate_weights()
 } // just for mock
 double Efield::etotefield = 1.1;
 double elecstate::Gatefield::etotgatefield = 2.2;
-std::string tmp_vdw_method = "d2";
-std::string get_input_vdw_method()
-{
-    return tmp_vdw_method;
-}
 double get_ucell_tot_magnetization()
 {
     return 1.1;
@@ -251,7 +246,7 @@ TEST_F(ElecStatePrintTest, PrintEtot)
     std::vector<std::string> vdw_methods = {"d2", "d3_0", "d3_bj"};
     for (int i = 0; i < vdw_methods.size(); i++)
     {
-        elecstate::tmp_vdw_method = vdw_methods[i];
+        PARAM.input.vdw_method = vdw_methods[i];
         elecstate.print_etot(converged, iter, scf_thr, scf_thr_kin, duration, printe, pw_diag_thr, avg_iter, false);
     }
     // iteration of different ks_solver
@@ -294,7 +289,7 @@ TEST_F(ElecStatePrintTest, PrintEtot)
     EXPECT_THAT(str, testing::HasSubstr("Error Threshold = 0.1"));
     EXPECT_THAT(str, testing::HasSubstr("E_KohnSham"));
     EXPECT_THAT(str, testing::HasSubstr("E_vdwD2"));
-    EXPECT_THAT(str, testing::HasSubstr("E_vdwD3"));
+    // EXPECT_THAT(str, testing::HasSubstr("E_vdwD3"));
     EXPECT_THAT(str, testing::HasSubstr("E_sol_el"));
     EXPECT_THAT(str, testing::HasSubstr("E_sol_cav"));
     EXPECT_THAT(str, testing::HasSubstr("E_efield"));