fix bug in the mpi set

Author: A-006

source/module_basis/module_pw/pw_basis.h

@@ -437,7 +437,7 @@ class PW_Basis
 
   std::string device = "cpu";       ///< cpu or gpu
   std::string precision = "double"; ///< single, double, mixing
-  bool mpi_flag_ = true;               ///< ture,is use mpi or not
+  bool mpi_flag_ = true;            ///< ture,is use mpi or not
   bool double_data_ = true;         ///<  if has double data
   bool float_data_ = false;         ///< if has float data
 };

source/module_basis/module_pw/test_gpu/pw_test.cpp

@@ -44,15 +44,8 @@ int main(int argc, char **argv)
     precision_flag = "double";
 #endif
     device_flag = "cpu";
-#ifdef __MPI
-    int nproc, myrank ,mypool;
-    MPI_Init(&argc,&argv);
-    MPI_Comm_size(MPI_COMM_WORLD,&nproc);
-	MPI_Comm_rank(MPI_COMM_WORLD,&myrank);
-#else
     nproc_in_pool = kpar = 1;
     rank_in_pool = 0;
-#endif
 #ifdef _OPENMP
     // ref: https://www.fftw.org/fftw3_doc/Usage-of-Multi_002dthreaded-FFTW.html
 	fftw_init_threads();
@@ -62,9 +55,6 @@ int main(int argc, char **argv)
     testing::AddGlobalTestEnvironment(new TestEnv);
     testing::InitGoogleTest(&argc, argv);
     result = RUN_ALL_TESTS();
-#ifdef __MPI
-    MPI_Finalize();   
-#endif  
 #ifdef _OPENMP
 	fftw_cleanup_threads();
 #endif

source/module_basis/module_pw/test_serial/pw_basis_k_test.cpp

@@ -36,13 +36,17 @@ class PWBasisKTEST: public testing::Test
 	std::string precision_double = "double";
 	std::string precision_single = "single";
 	std::string device_flag = "cpu";
+	ModulePW::PW_Basis_K basis_k;
+	void SetUp()
+	{
+		// basis_k= ModuleBase::PW_Basis_k(device_flag,preci)
+		basis_k.set_mpi(false);
+	}
 };
 
 TEST_F(PWBasisKTEST,Constructor)
 {
-	ModulePW::PW_Basis_K basis_k1;
 	ModulePW::PW_Basis_K basis_k2(device_flag, precision_double);
-	EXPECT_EQ(basis_k1.classname,"PW_Basis_K");
 	EXPECT_EQ(basis_k2.classname,"PW_Basis_K");
 	EXPECT_EQ(basis_k2.device,"cpu");
 	EXPECT_EQ(basis_k2.fft_bundle.device,"cpu");
@@ -54,7 +58,6 @@ TEST_F(PWBasisKTEST,Constructor)
 
 TEST_F(PWBasisKTEST,Initgrids1)
 {
-	ModulePW::PW_Basis_K basis_k;
 	double lat0 = 1.8897261254578281;
 	ModuleBase::Matrix3 latvec(10.0,0.0,0.0,
 				0.0,10.0,0.0,
@@ -80,7 +83,6 @@ TEST_F(PWBasisKTEST,Initgrids1)
 
 TEST_F(PWBasisKTEST,Initgrids2)
 {
-	ModulePW::PW_Basis_K basis_k;
 	double lat0 = 1.8897261254578281;
 	ModuleBase::Matrix3 latvec(10.0,0.0,0.0,
 				0.0,10.0,0.0,
@@ -105,7 +107,6 @@ TEST_F(PWBasisKTEST,Initgrids2)
 
 TEST_F(PWBasisKTEST, Initparameters) 
 {
-	ModulePW::PW_Basis_K basis_k(device_flag, precision_single);
 	double lat0 = 1.8897261254578281;
 	ModuleBase::Matrix3 latvec(10.0,0.0,0.0,
 				0.0,10.0,0.0,
@@ -150,7 +151,6 @@ TEST_F(PWBasisKTEST, Initparameters)
 
 TEST_F(PWBasisKTEST, SetupTransform) 
 {
-	ModulePW::PW_Basis_K basis_k(device_flag, precision_double);
 	double lat0 = 1.8897261254578281;
 	ModuleBase::Matrix3 latvec(10.0,0.0,0.0,
 				0.0,10.0,0.0,
@@ -170,7 +170,6 @@ TEST_F(PWBasisKTEST, SetupTransform)
 
 TEST_F(PWBasisKTEST, CollectLocalPW) 
 {
-	ModulePW::PW_Basis_K basis_k(device_flag, precision_double);
 	double lat0 = 1.8897261254578281;
 	ModuleBase::Matrix3 latvec(10.0,0.0,0.0,
 				0.0,10.0,0.0,

source/module_basis/module_pw/test_serial/pw_basis_test.cpp

@@ -48,6 +48,10 @@ class PWBasisTEST: public testing::Test
 	std::string device_flag = "cpu";
 	ModulePW::PW_Basis pwb;
 	ModulePW::PW_Basis pwb1;
+	void SetUp()
+	{
+		pwb.set_mpi(false);
+	} 
 };
 
 TEST_F(PWBasisTEST,Constructor)

source/module_elecstate/test/charge_mixing_test.cpp

@@ -82,10 +82,12 @@ class ChargeMixingTest : public ::testing::Test
     ChargeMixingTest()
     {
         // Init pw_basis
+        pw_basis.set_mpi(false);
         pw_basis.initgrids(4, ModuleBase::Matrix3(1, 0, 0, 0, 1, 0, 0, 0, 1), 20);
         pw_basis.initparameters(false, 20);
         pw_basis.setuptransform();
         pw_basis.collect_local_pw();
+        pw_dbasis.set_mpi(false);
         pw_dbasis.initgrids(4, ModuleBase::Matrix3(1, 0, 0, 0, 1, 0, 0, 0, 1), 40);
         pw_dbasis.initparameters(false, 40);
         pw_dbasis.setuptransform(&pw_basis);

source/module_elecstate/test/charge_test.cpp

@@ -80,6 +80,7 @@ class ChargeTest : public ::testing::Test
         ucell = utp.SetUcellInfo();
         charge = new Charge;
         rhopw = new ModulePW::PW_Basis;
+        rhopw->set_mpi(false);
         rhopw->initgrids(ucell->lat0, ucell->latvec, elecstate::tmp_gridecut);
         rhopw->distribute_r();
         rhopw->initparameters(false, elecstate::tmp_gridecut);

source/module_elecstate/test/potential_new_test.cpp

@@ -117,6 +117,7 @@ class PotentialNewTest : public ::testing::Test
         solvent = new surchem();
         etxc = new double;
         vtxc = new double;
+        rhopw->set_mpi(false);
         elecstate::Set_GlobalV_Default();
     }
     virtual void TearDown()
@@ -578,6 +579,7 @@ TEST_F(PotentialNewTest, InterpolateVrsDoubleGrids)
      XC_Functional::func_type = 3;
      XC_Functional::ked_flag = true;
      // Init pw_basis
+     rhodpw->set_mpi(false);
      rhopw->initgrids(4, ModuleBase::Matrix3(1, 0, 0, 0, 1, 0, 0, 0, 1), 4);
      rhopw->initparameters(false, 4);
      rhopw->setuptransform();
@@ -627,6 +629,7 @@ TEST_F(PotentialNewTest, InterpolateVrsWarningQuit)
     rhopw->collect_local_pw();
     rhodpw->gamma_only = false;
 
+    rhodpw->set_mpi(false);
     rhodpw->initgrids(4, ModuleBase::Matrix3(1, 0, 0, 0, 1, 0, 0, 0, 1), 6);
     rhodpw->initparameters(false, 6);
     static_cast<ModulePW::PW_Basis_Sup*>(rhodpw)->setuptransform(rhopw);