update the ucell in set func

Author: A-006

source/module_cell/klist.cpp

@@ -64,6 +64,7 @@ void K_Vectors::set(const ModuleSymmetry::Symmetry& symm,
                     const int& nspin_in,
                     const ModuleBase::Matrix3& reciprocal_vec,
                     const ModuleBase::Matrix3& latvec,
+                    const UnitCell& ucell,
                     std::ofstream& ofs)
 {
     ModuleBase::TITLE("K_Vectors", "set");
@@ -113,7 +114,7 @@ void K_Vectors::set(const ModuleSymmetry::Symmetry& symm,
     {
         bool match = true;
         // calculate kpoints in IBZ and reduce kpoints according to symmetry
-        this->ibz_kpoint(symm, ModuleSymmetry::Symmetry::symm_flag, skpt1, GlobalC::ucell, match);
+        this->ibz_kpoint(symm, ModuleSymmetry::Symmetry::symm_flag, skpt1, ucell, match);
 #ifdef __MPI
         Parallel_Common::bcast_bool(match);
 #endif
@@ -128,7 +129,7 @@ void K_Vectors::set(const ModuleSymmetry::Symmetry& symm,
                 std::cout << "Automatically set symmetry to 0 and continue ..." << std::endl;
                 ModuleSymmetry::Symmetry::symm_flag = 0;
                 match = true;
-                this->ibz_kpoint(symm, ModuleSymmetry::Symmetry::symm_flag, skpt1, GlobalC::ucell, match);
+                this->ibz_kpoint(symm, ModuleSymmetry::Symmetry::symm_flag, skpt1, ucell, match);
             } else {
                 ModuleBase::WARNING_QUIT("K_Vectors::ibz_kpoint",
                                          "Possible solutions: \n \

source/module_cell/klist.h

@@ -55,6 +55,7 @@ class K_Vectors
         const int& nspin,
         const ModuleBase::Matrix3& reciprocal_vec,
         const ModuleBase::Matrix3& latvec,
+        const UnitCell& ucell,
         std::ofstream& ofs);
 
     /**

source/module_cell/test/klist_test_para.cpp

@@ -235,7 +235,7 @@ TEST_F(KlistParaTest, Set)
                                 GlobalV::RANK_IN_POOL,
                                 GlobalV::MY_POOL);
     ModuleSymmetry::Symmetry::symm_flag = 1;
-    kv->set(symm, k_file, kv->nspin, GlobalC::ucell.G, GlobalC::ucell.latvec, GlobalV::ofs_running);
+    kv->set(symm, k_file, kv->nspin, GlobalC::ucell.G, GlobalC::ucell.latvec, GlobalC::ucell, GlobalV::ofs_running);
     EXPECT_EQ(kv->get_nkstot(), 35);
     EXPECT_TRUE(kv->kc_done);
     EXPECT_TRUE(kv->kd_done);
@@ -292,7 +292,7 @@ TEST_F(KlistParaTest, SetAfterVC)
                                 GlobalV::RANK_IN_POOL,
                                 GlobalV::MY_POOL);
     ModuleSymmetry::Symmetry::symm_flag = 1;
-    kv->set(symm, k_file, kv->nspin, GlobalC::ucell.G, GlobalC::ucell.latvec, GlobalV::ofs_running);
+    kv->set(symm, k_file, kv->nspin, GlobalC::ucell.G, GlobalC::ucell.latvec, GlobalC::ucell,GlobalV::ofs_running);
     EXPECT_EQ(kv->get_nkstot(), 35);
     EXPECT_TRUE(kv->kc_done);
     EXPECT_TRUE(kv->kd_done);

source/module_esolver/esolver_gets.cpp

@@ -38,7 +38,7 @@ void ESolver_GetS::before_all_runners(UnitCell& ucell, const Input_para& inp)
     }
 
     // 1.3) Setup k-points according to symmetry.
-    this->kv.set(ucell.symm, inp.kpoint_file, inp.nspin, ucell.G, ucell.latvec, GlobalV::ofs_running);
+    this->kv.set(ucell.symm, inp.kpoint_file, inp.nspin, ucell.G, ucell.latvec, ucell,GlobalV::ofs_running);
     ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "INIT K-POINTS");
 
     ModuleIO::setup_parameters(ucell, this->kv);

source/module_esolver/esolver_ks.cpp

@@ -209,7 +209,7 @@ void ESolver_KS<T, Device>::before_all_runners(UnitCell& ucell, const Input_para
     }
 
     //! 6) Setup the k points according to symmetry.
-    this->kv.set(ucell.symm, PARAM.inp.kpoint_file, PARAM.inp.nspin, ucell.G, ucell.latvec, GlobalV::ofs_running);
+    this->kv.set(ucell.symm, PARAM.inp.kpoint_file, PARAM.inp.nspin, ucell.G, ucell.latvec,ucell, GlobalV::ofs_running);
 
     ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "INIT K-POINTS");
 

source/module_esolver/esolver_of.cpp

@@ -89,7 +89,7 @@ void ESolver_OF::before_all_runners(UnitCell& ucell, const Input_para& inp)
     }
 
     // Setup the k points according to symmetry.
-    kv.set(ucell.symm, PARAM.inp.kpoint_file, PARAM.inp.nspin, ucell.G, ucell.latvec, GlobalV::ofs_running);
+    kv.set(ucell.symm, PARAM.inp.kpoint_file, PARAM.inp.nspin, ucell.G, ucell.latvec,ucell, GlobalV::ofs_running);
     ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "INIT K-POINTS");
 
     // print information

source/module_lr/esolver_lrtd_lcao.cpp

@@ -258,7 +258,7 @@ LR::ESolver_LR<T, TR>::ESolver_LR(const Input_para& inp, UnitCell& ucell) : inpu
         GlobalC::ucell.symm.analy_sys(ucell.lat, ucell.st, ucell.atoms, GlobalV::ofs_running);
         ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "SYMMETRY");
     }
-    this->kv.set(ucell.symm, PARAM.inp.kpoint_file, PARAM.inp.nspin, ucell.G, ucell.latvec, GlobalV::ofs_running);
+    this->kv.set(ucell.symm, PARAM.inp.kpoint_file, PARAM.inp.nspin, ucell.G, ucell.latvec, ucell,GlobalV::ofs_running);
     ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "INIT K-POINTS");
     ModuleIO::setup_parameters(ucell, this->kv);