modify the mpi_flag_ as flase

Author: A-006

source/module_basis/module_pw/pw_basis.h

@@ -101,7 +101,7 @@ class PW_Basis
 //===============================================
 public:
 #ifdef __MPI
-    MPI_Comm pool_world;
+    MPI_Comm pool_world=MPI_COMM_NULL;
 #endif
 
     int *ig2isz=nullptr; // map ig to (is, iz).
@@ -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_ = false;            ///< 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/pw_init.cpp

@@ -10,21 +10,12 @@ void PW_Basis:: initmpi(
     MPI_Comm pool_world_in
 )
 {
-    if (mpi_flag_)
-    {
         this->poolnproc = poolnproc_in;
         this->poolrank = poolrank_in;
         this->pool_world = pool_world_in;
-    }else
-    {
-        ModuleBase::WARNING_QUIT("PW_Basis","to use MPI_ FFT, please set the mpi_flag as true");
-    }
+        mpi_flag_ = ((this->poolnproc>1) || !(this->pool_world == MPI_COMM_NULL));
 }
 #endif
-void PW_Basis::set_mpi(const bool mpi_flag_in)
-{
-    this->mpi_flag_ = mpi_flag_in;
-}
 /// 
 /// Init the grids for FFT
 /// Input: lattice vectors of the cell, Energy cut off for G^2/2

source/module_basis/module_pw/test_gpu/pw_basis_C2C.cpp

@@ -24,7 +24,7 @@ TEST_F(PWTEST, recip_to_real_C2C_double)
     bool xprime = false;
 
     // init
-    pwtest.set_mpi(false); 
+    pwtest.initmpi(1,0,MPI_COMM_NULL);
     pwtest.initgrids(lat0, latvec, wfcecut);
     pwtest.initparameters(gamma_only, wfcecut, distribution_type, xprime);
     pwtest.setuptransform();
@@ -161,7 +161,7 @@ TEST_F(PWTEST, recip_to_real_C2C_float)
     int distribution_type = 1;
     bool xprime = false;
 
-    pwtest.set_mpi(false); 
+    pwtest.initmpi(1,0,MPI_COMM_NULL);
     pwtest.initgrids(lat0, latvec, wfcecut);
     pwtest.initparameters(gamma_only, wfcecut, distribution_type, xprime);
     pwtest.setuptransform();

source/module_basis/module_pw/test_gpu/pw_basis_C2R.cpp

@@ -27,7 +27,7 @@ TEST_F(PWTEST, recip_to_real_double)
     bool xprime = false;
 
     // init
-    pwtest.set_mpi(false); 
+    pwtest.initmpi(1,0,MPI_COMM_NULL);
     pwtest.initgrids(lat0, latvec, wfcecut);
     pwtest.initparameters(gamma_only, wfcecut, distribution_type, xprime);
     pwtest.setuptransform();
@@ -164,7 +164,7 @@ TEST_F(PWTEST, recip_to_real_float)
     int distribution_type = 1;
     bool xprime = false;
 
-    pwtest.set_mpi(false); 
+    pwtest.initmpi(1,0,MPI_COMM_NULL);
     pwtest.initgrids(lat0, latvec, wfcecut);
     pwtest.initparameters(gamma_only, wfcecut, distribution_type, xprime);
     pwtest.setuptransform();

source/module_basis/module_pw/test_gpu/pw_basis_k_C2C.cpp

@@ -24,8 +24,8 @@ TEST_F(PWTEST, pw_basis_k_C2C_double)
     int distribution_type = 1;
     bool xprime = false;
     //--------------------------------------------------
-    pwtest.set_mpi(false); 
     // init //real parameter
+    pwtest.initmpi(1,0,MPI_COMM_NULL);
     pwtest.initgrids(lat0, latvec, 4 * wfcecut);
     pwtest.initparameters(gamma_only, wfcecut, nks, kvec_d, distribution_type, xprime);
     pwtest.setuptransform();
@@ -162,8 +162,8 @@ TEST_F(PWTEST, pw_basis_k_C2C_float)
     int distribution_type = 1;
     bool xprime = false;
     //--------------------------------------------------
-    pwtest.set_mpi(false); 
     // init //real parameter
+    pwtest.initmpi(1,0,MPI_COMM_NULL);
     pwtest.initgrids(lat0, latvec, 4 * wfcecut);
     pwtest.initparameters(gamma_only, wfcecut, nks, kvec_d, distribution_type, xprime);
     pwtest.setuptransform();

source/module_basis/module_pw/test_serial/pw_basis_k_test.cpp

@@ -39,8 +39,6 @@ class PWBasisKTEST: public testing::Test
 	ModulePW::PW_Basis_K basis_k;
 	void SetUp()
 	{
-		// basis_k= ModuleBase::PW_Basis_k(device_flag,preci)
-		basis_k.set_mpi(false);
 	}
 };
 

source/module_basis/module_pw/test_serial/pw_basis_test.cpp

@@ -50,7 +50,6 @@ class PWBasisTEST: public testing::Test
 	ModulePW::PW_Basis pwb1;
 	void SetUp()
 	{
-		pwb.set_mpi(false);
 	} 
 };
 

source/module_elecstate/test/charge_mixing_test.cpp

@@ -82,12 +82,10 @@ 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

@@ -80,7 +80,6 @@ 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

@@ -117,7 +117,6 @@ 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()
@@ -579,7 +578,6 @@ 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();
@@ -629,7 +627,6 @@ 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);