module_dftu: pass nspin and onsite_radius explicitly, removing the two test access hacks it caused

source/source_lcao/force_stress_lcao.cpp

@@ -468,7 +468,9 @@ void Force_Stress_LCAO<T>::getForceStress(UnitCell& ucell,
                                                                    &gd,
                                                                    two_center_bundle.overlap_orb_onsite.get(),
                                                                    orb.cutoffs(),
-                                                                   &dftu);
+                                                                   &dftu,
+                                                                   PARAM.inp.nspin,
+                                                                   PARAM.inp.onsite_radius);
 
             tmpu.cal_force_stress(isforce, isstress, force_u, stress_u);
         }

source/source_lcao/hamilt_lcao.cpp

@@ -241,7 +241,9 @@ HamiltLCAO<TK, TR>::HamiltLCAO(const UnitCell& ucell,
                                                       &grid_d,
                                                       two_center_bundle.overlap_orb_onsite.get(),
                                                       orb.cutoffs(),
-                                                      p_dftu);
+                                                      p_dftu,
+                                                      PARAM.inp.nspin,
+                                                      PARAM.inp.onsite_radius);
             }
             this->getOperator()->add(plus_u);
         }
@@ -399,7 +401,9 @@ HamiltLCAO<TK, TR>::HamiltLCAO(const UnitCell& ucell,
                                                       &grid_d,
                                                       two_center_bundle.overlap_orb_onsite.get(),
                                                       orb.cutoffs(),
-                                                      p_dftu);
+                                                      p_dftu,
+                                                      PARAM.inp.nspin,
+                                                      PARAM.inp.onsite_radius);
             }
             this->getOperator()->add(plus_u);
         }

source/source_lcao/module_dftu/dftu_nao_op.cpp

@@ -4,7 +4,6 @@
 #include "source_base/tool_title.h"
 #include "source_cell/module_neighbor/sltk_grid_driver.h"
 #include "source_lcao/module_operator_lcao/operator_lcao.h"
-#include "source_io/module_parameter/parameter.h"
 #include "source_base/parallel_reduce.h"
 
 // Include the free function implementations for force/stress in real space
@@ -18,7 +17,9 @@ hamilt::DFTU<hamilt::OperatorLCAO<TK, TR>>::DFTU(HS_Matrix_K<TK>* hsk_in,
                                                  const Grid_Driver* GridD_in,
                                                  const TwoCenterIntegrator* intor,
                                                  const std::vector<double>& orb_cutoff,
-                                                 Plus_U* p_dftu)
+                                                 Plus_U* p_dftu,
+                                                 const int nspin_in,
+                                                 const double onsite_radius)
     : hamilt::OperatorLCAO<TK, TR>(hsk_in, kvec_d_in, hR_in), intor_(intor), orb_cutoff_(orb_cutoff)
 {
     this->cal_type = calculation_type::lcao_dftu;
@@ -28,9 +29,9 @@ hamilt::DFTU<hamilt::OperatorLCAO<TK, TR>>::DFTU(HS_Matrix_K<TK>* hsk_in,
     assert(this->ucell != nullptr);
 #endif
     // initialize HR to allocate sparse Nonlocal matrix memory
-    this->initialize_HR(GridD_in);
+    this->initialize_HR(GridD_in, onsite_radius);
     // set nspin
-    this->nspin = PARAM.inp.nspin;
+    this->nspin = nspin_in;
 }
 
 // destructor
@@ -41,7 +42,7 @@ hamilt::DFTU<hamilt::OperatorLCAO<TK, TR>>::~DFTU()
 
 // initialize_HR()
 template <typename TK, typename TR>
-void hamilt::DFTU<hamilt::OperatorLCAO<TK, TR>>::initialize_HR(const Grid_Driver* GridD)
+void hamilt::DFTU<hamilt::OperatorLCAO<TK, TR>>::initialize_HR(const Grid_Driver* GridD, const double onsite_radius)
 {
     ModuleBase::TITLE("DFTU", "initialize_HR");
     ModuleBase::timer::start("DFTU", "initialize_HR");
@@ -75,7 +76,7 @@ void hamilt::DFTU<hamilt::OperatorLCAO<TK, TR>>::initialize_HR(const Grid_Driver
             // When equal, the theoretical value of matrix element is zero,
             // but the calculated value is not zero due to the numerical error, which would lead to result changes.
             if (this->ucell->cal_dtau(iat0, iat1, R_index1).norm() * this->ucell->lat0
-                < orb_cutoff_[T1] + PARAM.inp.onsite_radius)
+                < orb_cutoff_[T1] + onsite_radius)
             {
                 is_adj[ad1] = true;
             }

source/source_lcao/module_dftu/dftu_nao_op.h

@@ -45,7 +45,9 @@ class DFTU<OperatorLCAO<TK, TR>> : public OperatorLCAO<TK, TR>
                                const Grid_Driver* gridD_in,
                                const TwoCenterIntegrator* intor,
                                const std::vector<double>& orb_cutoff,
-                               Plus_U* p_dftu);
+                               Plus_U* p_dftu,
+                               const int nspin_in,
+                               const double onsite_radius);
     ~DFTU<OperatorLCAO<TK, TR>>();
 
     /**
@@ -93,7 +95,7 @@ class DFTU<OperatorLCAO<TK, TR>> : public OperatorLCAO<TK, TR>
      * the size of HR will not change in DFTU,
      * because I don't want to expand HR larger than Nonlocal operator caused by DFTU
      */
-    void initialize_HR(const Grid_Driver* gridD_in);
+    void initialize_HR(const Grid_Driver* gridD_in, const double onsite_radius);
 
     /**
      * @brief calculate the <phi|alpha^I> overlap values and save them in this->nlm_tot

source/source_lcao/module_dftu/test/dftu_lcao_test.cpp

@@ -2,9 +2,6 @@
 #include <chrono>
 
 // mock of DFTU
-#define private public
-#include "source_io/module_parameter/parameter.h"
-#undef private
 #include "../dftu_nao_op.h"
 #include "source_lcao/module_dftu/dftu_nao.h"
 
@@ -99,8 +96,6 @@ class DFTUTest : public ::testing::Test
         }
         dftu.u_current = {U_test};
         dftu.orbital_corr = {orbital_c_test};
-
-        PARAM.input.onsite_radius = 1.0;
     }
 
     void TearDown() override
@@ -147,13 +142,14 @@ class DFTUTest : public ::testing::Test
     int my_rank = 0;
     double U_test = 1.0;
     int orbital_c_test = 2;
+    double onsite_radius_test = 1.0;
 };
 
 // using TEST_F to test DFTU
 TEST_F(DFTUTest, constructHRd2d)
 {
     // test for nspin=1
-    PARAM.input.nspin = 1;
+    const int nspin = 1;
     std::vector<ModuleBase::Vector3<double>> kvec_d_in(1, ModuleBase::Vector3<double>(0.0, 0.0, 0.0));
     hamilt::HS_Matrix_K<double> hsk(paraV, true);
     hsk.set_zero_hk();
@@ -167,7 +163,7 @@ TEST_F(DFTUTest, constructHRd2d)
     }
     std::chrono::high_resolution_clock::time_point start_time = std::chrono::high_resolution_clock::now();
     hamilt::DFTU<hamilt::OperatorLCAO<double, double>>
-        op(&hsk, kvec_d_in, HR, ucell, &gd, &intor_, {1.0}, &dftu);
+        op(&hsk, kvec_d_in, HR, ucell, &gd, &intor_, {1.0}, &dftu, nspin, onsite_radius_test);
     std::chrono::high_resolution_clock::time_point end_time = std::chrono::high_resolution_clock::now();
     std::chrono::duration<double> elapsed_time
         = std::chrono::duration_cast<std::chrono::duration<double>>(end_time - start_time);
@@ -219,7 +215,7 @@ TEST_F(DFTUTest, constructHRd2d)
 TEST_F(DFTUTest, constructHRd2cd)
 {
     // test for nspin=2
-    PARAM.input.nspin = 2;
+    const int nspin = 2;
     std::vector<ModuleBase::Vector3<double>> kvec_d_in(2, ModuleBase::Vector3<double>(0.0, 0.0, 0.0));
     hamilt::HS_Matrix_K<std::complex<double>> hsk(paraV, true);
     hsk.set_zero_hk();
@@ -232,7 +228,7 @@ TEST_F(DFTUTest, constructHRd2cd)
         HR->get_wrapper()[i] = 0.0;
     }
     hamilt::DFTU<hamilt::OperatorLCAO<std::complex<double>, double>>
-        op(&hsk, kvec_d_in, HR, ucell, &gd, &intor_, {1.0}, &dftu);
+        op(&hsk, kvec_d_in, HR, ucell, &gd, &intor_, {1.0}, &dftu, nspin, onsite_radius_test);
     op.contributeHR();
     // check the occupations of dftu for spin-up
     for (int iat = 0; iat < test_size; iat++)

source/source_lcao/module_dftu/test/dftu_pw_test.cpp

@@ -1,9 +1,6 @@
 #include "gtest/gtest.h"
 #include <complex>
 #include <vector>
-#define private public
-#include "source_io/module_parameter/parameter.h"
-#undef private
 #include "source_base/matrix.h"
 #include "source_pw/module_pwdft/dftu_base_tools.h"
 
@@ -40,15 +37,14 @@ TEST_F(DftuPwTest, EnergyWeightsAllNspin)
     struct Case { int nspin; double expected_weight; double expected_diag; };
     Case cases[] = {{1, 1.0, 0.5}, {2, 0.5, 0.5}, {4, 0.25, 1.0}};
     for (const auto& c : cases) {
-        PARAM.input.nspin = c.nspin;
         double weight_eu = 1;
-        switch (PARAM.inp.nspin) {
+        switch (c.nspin) {
             case 1: weight_eu = 1.0; break;
             case 2: weight_eu = 0.5; break;
             case 4: weight_eu = 0.25; break;
             default: break;
         }
-        const double diag_coeff = PARAM.inp.nspin == 4 ? 1.0 : 0.5;
+        const double diag_coeff = c.nspin == 4 ? 1.0 : 0.5;
         EXPECT_DOUBLE_EQ(weight_eu, c.expected_weight);
         EXPECT_DOUBLE_EQ(diag_coeff, c.expected_diag);
     }