deepmodeling · mohanchen · Jul 19, 2024 · Jul 18, 2024 · Jul 18, 2024 · Jul 19, 2024
diff --git a/source/module_base/global_file.cpp b/source/module_base/global_file.cpp
@@ -9,7 +9,7 @@
 #endif
 
 #include <unistd.h>
-
+#include <sstream>
 #include "global_function.h"
 #include "global_variable.h"
 #include "module_base/parallel_common.h"

diff --git a/source/module_base/global_file.h b/source/module_base/global_file.h
@@ -10,7 +10,6 @@
 #include <string>
 #include <fstream>
 #include <iostream>
-#include <sstream>
 #include <iomanip>
 
 //==========================================================

diff --git a/source/module_base/global_variable.h b/source/module_base/global_variable.h
@@ -8,7 +8,6 @@
 #include <fstream>
 #include <iomanip>
 #include <iostream>
-#include <sstream>
 #include <string>
 #include <vector>
 

diff --git a/source/module_base/test/memory_test.cpp b/source/module_base/test/memory_test.cpp
@@ -27,6 +27,7 @@ namespace GlobalV
 
 #define private public
 #include "../memory.h"
+#undef private
 
 class MemoryTest : public testing::Test
 {
@@ -151,4 +152,3 @@ TEST_F(MemoryTest, finish)
 	ofs.close();
 	EXPECT_FALSE(ModuleBase::Memory::init_flag);
 }
-#undef private
diff --git a/source/module_base/timer.h b/source/module_base/timer.h
@@ -6,7 +6,6 @@
 #include <iomanip>
 #include <iostream>
 #include <map>
-#include <sstream>
 #include <string>
 
 namespace ModuleBase

diff --git a/source/module_base/tool_check.cpp b/source/module_base/tool_check.cpp
@@ -1,5 +1,4 @@
 #include "tool_check.h"
-
 #include "tool_quit.h"
 
 namespace ModuleBase

diff --git a/source/module_base/tool_check.h b/source/module_base/tool_check.h
@@ -6,7 +6,6 @@
 #include <fstream>
 #include <iomanip>
 #include <iostream>
-#include <sstream>
 #include <string>
 #include <valarray>
 #include <vector>

diff --git a/source/module_base/tool_quit.h b/source/module_base/tool_quit.h
@@ -6,7 +6,6 @@
 #include <fstream>
 #include <iomanip>
 #include <iostream>
-#include <sstream>
 #include <string>
 #include <valarray>
 #include <vector>

diff --git a/source/module_base/tool_title.h b/source/module_base/tool_title.h
@@ -6,7 +6,6 @@
 #include <string>
 #include <fstream>
 #include <iostream>
-#include <sstream>
 #include <iomanip>
 #include <complex>
 #include <cassert>

diff --git a/source/module_basis/module_pw/test_serial/pw_basis_k_test.cpp b/source/module_basis/module_pw/test_serial/pw_basis_k_test.cpp
@@ -28,6 +28,9 @@
 #include "../pw_basis_k.h"
 #include "../pw_basis.h"
 #include "../fft.h"
+#undef private
+#undef protected
+
 class PWBasisKTEST: public testing::Test
 {
 public:
@@ -188,5 +191,4 @@ TEST_F(PWBasisKTEST, CollectLocalPW)
 	EXPECT_EQ(basis_k.npwk_max,2721);
 }
 
-#undef private
-#undef protected
+
diff --git a/source/module_basis/module_pw/test_serial/pw_basis_test.cpp b/source/module_basis/module_pw/test_serial/pw_basis_test.cpp
@@ -39,6 +39,9 @@
 #define private public
 #include "../pw_basis.h"
 #include "../fft.h"
+#undef private
+#undef protected
+
 class PWBasisTEST: public testing::Test
 {
 public:
@@ -360,5 +363,3 @@ TEST_F(PWBasisTEST,CollectUniqgg)
 	pwb.collect_uniqgg();
 	EXPECT_EQ(pwb.ngg,78);
 }
-#undef private
-#undef protected
diff --git a/source/module_cell/module_neighbor/test/sltk_grid_test.cpp b/source/module_cell/module_neighbor/test/sltk_grid_test.cpp
@@ -4,7 +4,7 @@
 #define private public
 #include "../sltk_grid.h"
 #include "prepare_unitcell.h"
-
+#undef private
 #ifdef __LCAO
 InfoNonlocal::InfoNonlocal()
 {
@@ -174,5 +174,3 @@ TEST_F(SltkGridTest, InitNoExpand)
     ofs.close();
 }
 */
-
-#undef private
diff --git a/source/module_cell/module_paw/paw_element.cpp b/source/module_cell/module_paw/paw_element.cpp
@@ -1,6 +1,7 @@
 #include "paw_element.h"
 #include "module_base/tool_title.h"
 #include "module_base/tool_quit.h"
+#include <sstream>
 
 void Paw_Element::init_paw_element(const double ecutwfc_in, const double cell_factor_in)
 {
@@ -172,7 +173,7 @@ std::string Paw_Element::scan_file(std::ifstream &ifs, std::string pattern)
     }
 
     ModuleBase::WARNING_QUIT("Paw_Element::scan_file","pattern not found in xml file!");
-    return 0;    
+    return nullptr;    
 }
 
 double Paw_Element::extract_double(std::string line, std::string key)
@@ -212,7 +213,7 @@ std::string Paw_Element::extract_string(std::string line, std::string key)
         ModuleBase::WARNING_QUIT("Paw_Element::extract_double","key not found in line!");
     }
 
-    return 0;
+    return nullptr;
 }
 
 int Paw_Element::extract_int(std::string line, std::string key)

diff --git a/source/module_cell/module_paw/paw_element.h b/source/module_cell/module_paw/paw_element.h
@@ -9,7 +9,6 @@
 #include <vector>
 #include <string>
 #include <fstream>
-#include <sstream>
 #include <iostream>
 
 class Paw_Element

diff --git a/source/module_cell/test/atom_pseudo_test.cpp b/source/module_cell/test/atom_pseudo_test.cpp
@@ -25,7 +25,7 @@
 #include "module_cell/read_pp.h"
 #include "module_cell/pseudo.h"
 #include "module_cell/atom_pseudo.h"
-
+#undef private
 class AtomPseudoTest : public testing::Test
 {
 protected:
@@ -99,4 +99,3 @@ int main(int argc, char **argv)
 	return result;
 }
 #endif
-#undef private
diff --git a/source/module_cell/test/atom_spec_test.cpp b/source/module_cell/test/atom_spec_test.cpp
@@ -30,7 +30,7 @@
 #include "module_cell/pseudo.h"
 #include "module_cell/atom_pseudo.h"
 #include "module_cell/atom_spec.h"
-
+#undef private
 class AtomSpecTest : public testing::Test
 {
 protected:
@@ -218,4 +218,4 @@ int main(int argc, char **argv)
 	return result;
 }
 #endif
-#undef private
+
diff --git a/source/module_cell/test/klist_test.cpp b/source/module_cell/test/klist_test.cpp
@@ -19,8 +19,8 @@
 #include "module_hamilt_pw/hamilt_pwdft/VNL_in_pw.h"
 #include "module_hamilt_pw/hamilt_pwdft/parallel_grid.h"
 #include "module_io/berryphase.h"
-
-bool berryphase::berry_phase_flag = 0;
+#undef private
+bool berryphase::berry_phase_flag = false;
 
 pseudo::pseudo()
 {
@@ -296,7 +296,7 @@ TEST_F(KlistTest, MP)
 
 TEST_F(KlistTest, ReadKpointsGammaOnlyLocal)
 {
-    GlobalV::GAMMA_ONLY_LOCAL = 1;
+    GlobalV::GAMMA_ONLY_LOCAL = true;
     std::string kfile = "KPT_GO";
     kv->nspin = 1;
     kv->read_kpoints(kfile);
@@ -305,7 +305,7 @@ TEST_F(KlistTest, ReadKpointsGammaOnlyLocal)
     EXPECT_THAT(str, testing::HasSubstr("Gamma"));
     EXPECT_THAT(str, testing::HasSubstr("1 1 1 0 0 0"));
     ifs.close();
-    GlobalV::GAMMA_ONLY_LOCAL = 0; // this is important for the following tests because it is global
+    GlobalV::GAMMA_ONLY_LOCAL = false; // this is important for the following tests because it is global
 }
 
 TEST_F(KlistTest, ReadKpointsKspacing)
@@ -651,9 +651,9 @@ TEST_F(KlistTest, SetBothKvecFinalSCF)
     kv->kvec_c[0].y = 0.0;
     kv->kvec_c[0].z = 0.0;
     std::string skpt;
-    GlobalV::FINAL_SCF = 1;
-    kv->kd_done = 0;
-    kv->kc_done = 0;
+    GlobalV::FINAL_SCF = true;
+    kv->kd_done = false;
+    kv->kc_done = false;
     // case 1
     kv->k_nkstot = 0;
     kv->set_both_kvec(GlobalC::ucell.G, GlobalC::ucell.latvec, skpt);
@@ -691,14 +691,14 @@ TEST_F(KlistTest, SetBothKvec)
     kv->kvec_d[0].x = 0.0;
     kv->kvec_d[0].y = 0.0;
     kv->kvec_d[0].z = 0.0;
-    kv->kc_done = 0;
-    kv->kd_done = 1;
+    kv->kc_done = false;
+    kv->kd_done = true;
     std::string skpt;
-    GlobalV::FINAL_SCF = 0;
+    GlobalV::FINAL_SCF = false;
     kv->set_both_kvec(GlobalC::ucell.G, GlobalC::ucell.latvec, skpt);
     EXPECT_TRUE(kv->kc_done);
-    kv->kc_done = 1;
-    kv->kd_done = 0;
+    kv->kc_done = true;
+    kv->kd_done = false;
     kv->set_both_kvec(GlobalC::ucell.G, GlobalC::ucell.latvec, skpt);
     EXPECT_TRUE(kv->kd_done);
 }
@@ -778,5 +778,3 @@ TEST_F(KlistTest, IbzKpointIsMP)
     ClearUcell();
     remove("tmp_klist_4");
 }
-
-#undef private
diff --git a/source/module_cell/test/klist_test_para.cpp b/source/module_cell/test/klist_test_para.cpp
@@ -19,8 +19,8 @@
 #include "module_hamilt_pw/hamilt_pwdft/VNL_in_pw.h"
 #include "module_hamilt_pw/hamilt_pwdft/parallel_grid.h"
 #include "module_io/berryphase.h"
-
-bool berryphase::berry_phase_flag = 0;
+#undef private
+bool berryphase::berry_phase_flag = false;
 
 pseudo::pseudo()
 {
@@ -213,8 +213,9 @@ TEST_F(KlistParaTest, Set)
     // construct cell and symmetry
     ModuleSymmetry::Symmetry symm;
     construct_ucell(stru_lib[0]);
-    if (GlobalV::MY_RANK == 0)
+    if (GlobalV::MY_RANK == 0) {
         GlobalV::ofs_running.open("tmp_klist_5");
+}
     symm.analy_sys(GlobalC::ucell.lat, GlobalC::ucell.st, GlobalC::ucell.atoms, GlobalV::ofs_running);
     // read KPT
     std::string k_file = "./support/KPT1";
@@ -242,14 +243,18 @@ TEST_F(KlistParaTest, Set)
     EXPECT_TRUE(kv->kd_done);
     if (GlobalV::NPROC == 4)
     {
-        if (GlobalV::MY_RANK == 0)
+        if (GlobalV::MY_RANK == 0) {
             EXPECT_EQ(kv->get_nks(), 18);
-        if (GlobalV::MY_RANK == 1)
+}
+        if (GlobalV::MY_RANK == 1) {
             EXPECT_EQ(kv->get_nks(), 18);
-        if (GlobalV::MY_RANK == 2)
+}
+        if (GlobalV::MY_RANK == 2) {
             EXPECT_EQ(kv->get_nks(), 17);
-        if (GlobalV::MY_RANK == 3)
+}
+        if (GlobalV::MY_RANK == 3) {
             EXPECT_EQ(kv->get_nks(), 17);
+}
     }
     ClearUcell();
     if (GlobalV::MY_RANK == 0)
@@ -265,8 +270,9 @@ TEST_F(KlistParaTest, SetAfterVC)
     // construct cell and symmetry
     ModuleSymmetry::Symmetry symm;
     construct_ucell(stru_lib[0]);
-    if (GlobalV::MY_RANK == 0)
+    if (GlobalV::MY_RANK == 0) {
         GlobalV::ofs_running.open("tmp_klist_6");
+}
     symm.analy_sys(GlobalC::ucell.lat, GlobalC::ucell.st, GlobalC::ucell.atoms, GlobalV::ofs_running);
     // read KPT
     std::string k_file = "./support/KPT1";
@@ -294,17 +300,21 @@ TEST_F(KlistParaTest, SetAfterVC)
     EXPECT_TRUE(kv->kd_done);
     if (GlobalV::NPROC == 4)
     {
-        if (GlobalV::MY_RANK == 0)
+        if (GlobalV::MY_RANK == 0) {
             EXPECT_EQ(kv->get_nks(), 35);
-        if (GlobalV::MY_RANK == 1)
+}
+        if (GlobalV::MY_RANK == 1) {
             EXPECT_EQ(kv->get_nks(), 35);
-        if (GlobalV::MY_RANK == 2)
+}
+        if (GlobalV::MY_RANK == 2) {
             EXPECT_EQ(kv->get_nks(), 35);
-        if (GlobalV::MY_RANK == 3)
+}
+        if (GlobalV::MY_RANK == 3) {
             EXPECT_EQ(kv->get_nks(), 35);
+}
     }
     // call set_after_vc here
-    kv->kc_done = 0;
+    kv->kc_done = false;
     kv->set_after_vc(kv->nspin, GlobalC::ucell.G, GlobalC::ucell.latvec);
     EXPECT_TRUE(kv->kc_done);
     EXPECT_TRUE(kv->kd_done);
@@ -331,4 +341,3 @@ int main(int argc, char** argv)
     return result;
 }
 #endif
-#undef private
diff --git a/source/module_cell/test/pseudo_nc_test.cpp b/source/module_cell/test/pseudo_nc_test.cpp
@@ -23,7 +23,7 @@
 #define private public
 #include "module_cell/read_pp.h"
 #include "module_cell/atom_pseudo.h"
-
+#undef private
 class NCPPTest : public testing::Test
 {
 protected:
@@ -126,4 +126,3 @@ TEST_F(NCPPTest, PrintNC)
 	ifs.close();
 	remove("./tmp_log");
 }
-#undef private
diff --git a/source/module_cell/test/read_pp_test.cpp b/source/module_cell/test/read_pp_test.cpp
@@ -62,7 +62,7 @@
 #define private public
 #include "module_cell/read_pp.h"
 #include "module_cell/atom_pseudo.h"
-
+#undef private
 class ReadPPTest : public testing::Test
 {
 protected:
@@ -807,4 +807,3 @@ TEST_F(ReadPPTest, AverageLSPINORB1)
 	EXPECT_EQ(upf->nbeta,6);
 	EXPECT_TRUE(upf->has_so); // has soc info
 }
-#undef private
diff --git a/source/module_elecstate/module_dm/test/test_dm_R_init.cpp b/source/module_elecstate/module_dm/test/test_dm_R_init.cpp
@@ -6,7 +6,7 @@
 #include "module_elecstate/module_dm/density_matrix.h"
 #include "module_hamilt_lcao/module_hcontainer/hcontainer.h"
 #include "module_cell/klist.h"
-
+#undef private
 K_Vectors::K_Vectors()
 {
 }

diff --git a/source/module_elecstate/test/charge_extra_test.cpp b/source/module_elecstate/test/charge_extra_test.cpp
@@ -5,7 +5,8 @@
 #define protected public
 #include "module_elecstate/module_charge/charge_extra.h"
 #include "prepare_unitcell.h"
-
+#undef private
+#undef protected
 // mock functions for UnitCell
 #ifdef __LCAO
 InfoNonlocal::InfoNonlocal()