change test hsolver_pw

Author: A-006

source/module_hsolver/hsolver_lcaopw.cpp

@@ -64,7 +64,7 @@ void HSolverLIP<T>::paw_func_in_kloop(const UnitCell& ucell, const int ik)
                                     this->wfc_basis->get_ig2iy(ik).data(),
                                     this->wfc_basis->get_ig2iz(ik).data(),
                                     (const double**)kpg,
-                                    GlobalC::ucell.tpiba,
+                                    ucell.tpiba,
                                     (const double**)gcar);
 
         std::vector<double>().swap(kpt);
@@ -131,7 +131,7 @@ void HSolverLIP<T>::paw_func_after_kloop(const UnitCell& ucell, psi::Psi<T>& psi
                                         this->wfc_basis->get_ig2iy(ik).data(),
                                         this->wfc_basis->get_ig2iz(ik).data(),
                                         (const double**)kpg,
-                                        GlobalC::ucell.tpiba,
+                                        ucell.tpiba,
                                         (const double**)gcar);
 
             std::vector<double>().swap(kpt);
@@ -164,7 +164,7 @@ void HSolverLIP<T>::paw_func_after_kloop(const UnitCell& ucell, psi::Psi<T>& psi
         {
             GlobalC::paw_cell.get_rhoijp(rhoijp, rhoijselect, nrhoijsel);
 
-            for (int iat = 0; iat < GlobalC::ucell.nat; iat++)
+            for (int iat = 0; iat < ucell.nat; iat++)
             {
                 GlobalC::paw_cell.set_rhoij(iat,
                                             nrhoijsel[iat],
@@ -176,7 +176,7 @@ void HSolverLIP<T>::paw_func_after_kloop(const UnitCell& ucell, psi::Psi<T>& psi
 #else
         GlobalC::paw_cell.get_rhoijp(rhoijp, rhoijselect, nrhoijsel);
 
-        for (int iat = 0; iat < GlobalC::ucell.nat; iat++)
+        for (int iat = 0; iat < ucell.nat; iat++)
         {
             GlobalC::paw_cell.set_rhoij(iat,
                                         nrhoijsel[iat],

source/module_hsolver/test/test_hsolver_pw.cpp

@@ -32,9 +32,16 @@
  *  - 8. solve()
  *      - lcao_in_pw specific implementation
  */
+Magnetism::Magnetism(){};
+Magnetism::~Magnetism(){};
+InfoNonlocal::InfoNonlocal(){};
+InfoNonlocal::~InfoNonlocal(){};
+UnitCell::UnitCell(){};
+UnitCell::~UnitCell(){};
 class TestHSolverPW : public ::testing::Test {
   public:
     ModulePW::PW_Basis_K pwbk;
+    UnitCell ucell;
     hsolver::HSolverPW<std::complex<float>, base_device::DEVICE_CPU> hs_f
         = hsolver::HSolverPW<std::complex<float>, base_device::DEVICE_CPU>(&pwbk,
                                                                            "scf",
@@ -249,8 +256,12 @@ TEST_F(TestHSolverPW, SolveLcaoInPW) {
         = hsolver::HSolverLIP<std::complex<float>>(&pwbk);
     hsolver::HSolverLIP<std::complex<double>> hs_d_lip
         = hsolver::HSolverLIP<std::complex<double>>(&pwbk);
-    hs_f_lip.solve(&hamilt_test_f, psi_test_cf, &elecstate_test,
-        transform_test_cf, true);
+    hs_f_lip.solve(&hamilt_test_f, 
+                   psi_test_cf, 
+                   &elecstate_test, 
+                   ucell,
+                   transform_test_cf, 
+                   true);
     EXPECT_DOUBLE_EQ(hsolver::DiagoIterAssist<std::complex<float>>::avg_iter, 0.0);
     for (int i = 0; i < psi_test_cf.size(); i++)
     {
@@ -261,7 +272,12 @@ TEST_F(TestHSolverPW, SolveLcaoInPW) {
 
     elecstate_test.ekb.c[0] = 1.0;
     elecstate_test.ekb.c[1] = 2.0;
-    hs_d_lip.solve(&hamilt_test_d, psi_test_cd, &elecstate_test, transform_test_cd, true);
+    hs_d_lip.solve(&hamilt_test_d, 
+                    psi_test_cd, 
+                    &elecstate_test, 
+                    ucell,
+                    transform_test_cd, 
+                    true);
     EXPECT_DOUBLE_EQ(hsolver::DiagoIterAssist<std::complex<double>>::avg_iter, 0.0);
     for (int i = 0; i < psi_test_cd.size(); i++)
     {