Merge branch 'develop' into develop

source/module_cell/parallel_kpoints.cpp

@@ -185,113 +185,17 @@ void Parallel_Kpoints::pool_collection(double &value, const double *wk, const in
 }
 
 
-void Parallel_Kpoints::pool_collection(double *valuea, double *valueb, const ModuleBase::realArray &a, const ModuleBase::realArray &b, const int &ik)
+void Parallel_Kpoints::pool_collection(double *value_re, double *value_im, const ModuleBase::realArray &re, const ModuleBase::realArray &im, const int &ik)
 {
-    const int dim2 = a.getBound2();
-    const int dim3 = a.getBound3();
-    const int dim4 = a.getBound4();
-    assert( a.getBound2() == b.getBound2() );
-    assert( a.getBound3() == b.getBound3() );
-    assert( a.getBound4() == b.getBound4() );
+    const int dim2 = re.getBound2();
+    const int dim3 = re.getBound3();
+    const int dim4 = re.getBound4();
+    assert( re.getBound2() == im.getBound2() );
+    assert( re.getBound3() == im.getBound3() );
+    assert( re.getBound4() == im.getBound4() );
     const int dim = dim2 * dim3 * dim4;
-#ifdef __MPI
-    const int ik_now = ik - this->startk_pool[this->my_pool];
-    const int begin = ik_now * dim2 * dim3 * dim4;
-    double* pa = &a.ptr[begin];
-    double* pb = &b.ptr[begin];
-
-    const int pool = this->whichpool[ik];
-
-	GlobalV::ofs_running << "\n ik=" << ik;
-
-    if (this->rank_in_pool==0)
-    {
-        if (this->my_pool==0)
-        {
-            if (pool==0)
-            {
-                for (int i=0; i<dim ; i++)
-                {
-                    valuea[i] = *pa;
-                    valueb[i] = *pb;
-                    ++pa;
-                    ++pb;
-                }
-            }
-            else
-            {
-				GlobalV::ofs_running << " receive data.";
-                MPI_Status ierror;
-                MPI_Recv(valuea, dim, MPI_DOUBLE, this->startpro_pool[pool], ik*2+0, MPI_COMM_WORLD,&ierror);
-                MPI_Recv(valueb, dim, MPI_DOUBLE, this->startpro_pool[pool], ik*2+1, MPI_COMM_WORLD,&ierror);
-            }
-        }
-        else
-        {
-            if (this->my_pool == pool)
-            {
-				GlobalV::ofs_running << " send data.";
-                MPI_Send(pa, dim, MPI_DOUBLE, 0, ik*2+0, MPI_COMM_WORLD);
-                MPI_Send(pb, dim, MPI_DOUBLE, 0, ik*2+1, MPI_COMM_WORLD);
-            }
-        }
-    }
-	else
-	{
-		GlobalV::ofs_running << "\n do nothing.";
-	}
-    MPI_Barrier(MPI_COMM_WORLD);
-
-    /*
-
-
-    	if(this->whichpool[ik] == GlobalV::MY_POOL)
-    	{
-    		if(GlobalV::MY_POOL > 0 && GlobalV::RANK_IN_POOL == 0)
-    		{
-    			// data transfer ends.
-    			MPI_Send(pa, dim, MPI_DOUBLE, 0, ik*2,   MPI_COMM_WORLD);
-    			MPI_Send(pb, dim, MPI_DOUBLE, 0, ik*2+1, MPI_COMM_WORLD);
-    		}
-    		else if(GlobalV::MY_POOL == 0 && GlobalV::MY_RANK == 0)
-    		{
-    //			std::cout << "\n ik = " << ik << std::endl;
-    			// data transfer begin.
-    			for(int i=0; i<dim; i++)
-    			{
-    				valuea[i] = *pa;
-    				valueb[i] = *pb;
-    				++pa;
-    				++pb;
-    			}
-    			// data transfer ends.
-    		}
-    	}
-    	else
-    	{
-    		if(GlobalV::MY_RANK==0)
-    		{
-    			MPI_Status* ierror;
-    			const int iproc = this->startpro_pool[ this->whichpool[ik] ];
-    			MPI_Recv(valuea, dim, MPI_DOUBLE, iproc, ik*2,   MPI_COMM_WORLD,ierror);
-    			MPI_Recv(valueb, dim, MPI_DOUBLE, iproc, ik*2+1, MPI_COMM_WORLD,ierror);
-    		}
-    	}
-    	*/
-#else
-    // data transfer ends.
-    const int begin = ik * dim2 * dim3 * dim4;
-    double* pa = &a.ptr[begin];
-    double* pb = &b.ptr[begin];
-    for (int i=0; i<dim; i++)
-    {
-        valuea[i] = *pa;
-        valueb[i] = *pb;
-        ++pa;
-        ++pb;
-    }
-    // data transfer ends.
-#endif
+    pool_collection_aux(value_re, re, dim, ik);
+    pool_collection_aux(value_im, im, dim, ik);
     return;
 }
 
@@ -302,12 +206,17 @@ void Parallel_Kpoints::pool_collection(std::complex<double> *value, const Module
     const int dim3 = w.getBound3();
     const int dim4 = w.getBound4();
     const int dim = dim2 * dim3 * dim4;
+    pool_collection_aux(value, w, dim, ik);
+}
+
+template <class T, class V> void Parallel_Kpoints::pool_collection_aux(T *value, const V &w, const int& dim, const int &ik)
+{
 #ifdef __MPI
     const int ik_now = ik - this->startk_pool[this->my_pool];
-    const int begin = ik_now * dim2 * dim3 * dim4;
-    std::complex<double>* p = &w.ptr[begin];
+    const int begin = ik_now * dim;
+    T* p = &w.ptr[begin];
     //temprary restrict kpar=1 for NSPIN=2 case for generating_orbitals
-    int pool = 0; 
+    int pool = 0;
     if(this->nspin != 2) pool = this->whichpool[ik];
 
 	GlobalV::ofs_running << "\n ik=" << ik;
@@ -348,13 +257,13 @@ void Parallel_Kpoints::pool_collection(std::complex<double> *value, const Module
 
 #else
     // data transfer ends.
-    const int begin = ik * dim2 * dim3 * dim4;
-    std::complex<double> * p = &w.ptr[begin];
+    const int begin = ik * dim;
+    T * p = &w.ptr[begin];
     for (int i=0; i<dim; i++)
     {
         value[i] = *p;
         ++p;
     }
     // data transfer ends.
 #endif
-}
+}

source/module_cell/parallel_kpoints.h

@@ -25,6 +25,7 @@ class Parallel_Kpoints
                          const ModuleBase::realArray& b,
                          const int& ik);
     void pool_collection(std::complex<double>* value, const ModuleBase::ComplexArray& w, const int& ik);
+    template <class T, class V> void pool_collection_aux(T *value, const V &w, const int& dim, const int &ik);
 #ifdef __MPI
     /**
      * @brief gather kpoints from all processors

source/module_cell/test/klist_test.cpp

@@ -79,15 +79,9 @@ namespace GlobalC
  *   - set_kup_and_kdw()
  *     - SetKupKdown: set basic kpoints info: kvec_c, kvec_d, wk, isk, nks, nkstot
  *       according to different spin case
- *   - set_kup_and_kdw_after_vc()
- *     - SetKupKdownAfterVC: set basic kpoints info: kvec_c, kvec_d, wk, isk, nks, nkstot
- *       according to different spin case after variable-cell optimization
  *   - set_both_kvec()
  *     - SetBothKvec: set kvec_c (cartesian coor.) and kvec_d (direct coor.)
  *     - SetBothKvecFinalSCF: same as above, with GlobalV::FINAL_SCF=1
- *   - set_both_kvec_after_vc()
- *     - SetBothKvecAfterVC: set kvec_c (cartesian coor.) and kvec_d (direct coor.)
- *       after variable-cell relaxation
  *   - print_klists()
  *     - PrintKlists: print kpoints coordinates
  *     - PrintKlistsWarningQuit: for nkstot < nks error
@@ -549,37 +543,8 @@ TEST_F(KlistTest, SetKupKdown)
 	}
 }
 
-TEST_F(KlistTest, SetKupKdownAfterVC)
-{
-	std::string k_file = "./support/KPT4";
-	kv->nspin = 1;
-	kv->read_kpoints(k_file);
-	kv->set_kup_and_kdw_after_vc();
-	for (int ik=0;ik<5;ik++)
-	{
-		EXPECT_EQ(kv->isk[ik],0);
-	}
-	kv->nspin = 4;
-	kv->read_kpoints(k_file);
-	kv->set_kup_and_kdw_after_vc();
-	for (int ik=0;ik<5;ik++)
-	{
-		EXPECT_EQ(kv->isk[ik],0);
-		EXPECT_EQ(kv->isk[ik+5],0);
-		EXPECT_EQ(kv->isk[ik+10],0);
-		EXPECT_EQ(kv->isk[ik+15],0);
-	}
-	kv->nspin = 2;
-	kv->read_kpoints(k_file);
-	kv->set_kup_and_kdw_after_vc();
-	for (int ik=0;ik<5;ik++)
-	{
-		EXPECT_EQ(kv->isk[ik],0);
-		EXPECT_EQ(kv->isk[ik+5],1);
-	}
-}
 
-TEST_F(KlistTest, SetBothKvecAfterVC)
+TEST_F(KlistTest, SetAfterVC)
 {
 	kv->nspin = 1;
 	kv->set_nkstot(1);
@@ -588,7 +553,7 @@ TEST_F(KlistTest, SetBothKvecAfterVC)
 	kv->kvec_c[0].x = 0;
 	kv->kvec_c[0].y = 0;
 	kv->kvec_c[0].z = 0;
-	kv->set_both_kvec_after_vc(GlobalC::ucell.G,GlobalC::ucell.latvec);
+	kv->set_after_vc(GlobalV::NSPIN, GlobalC::ucell.G,GlobalC::ucell.latvec);
 	EXPECT_TRUE(kv->kd_done);
 	EXPECT_TRUE(kv->kc_done);
 	EXPECT_DOUBLE_EQ(kv->kvec_d[0].x,0);
@@ -608,7 +573,7 @@ TEST_F(KlistTest, PrintKlists)
 	kv->kvec_c[0].x = 0;
 	kv->kvec_c[0].y = 0;
 	kv->kvec_c[0].z = 0;
-	kv->set_both_kvec_after_vc(GlobalC::ucell.G,GlobalC::ucell.latvec);
+	kv->set_after_vc(GlobalV::NSPIN, GlobalC::ucell.G,GlobalC::ucell.latvec);
 	EXPECT_TRUE(kv->kd_done);
 	kv->print_klists(GlobalV::ofs_running);
 	GlobalV::ofs_running.close();

source/module_cell/test/klist_test_para.cpp

@@ -184,7 +184,7 @@ TEST_F(KlistParaTest,Set)
 	if(GlobalV::NPROC == 4) {GlobalV::KPAR = 2;}
 	Parallel_Global::init_pools();
 	ModuleSymmetry::Symmetry::symm_flag=1;
-	kv->set(symm,k_file,kv->nspin,GlobalC::ucell.G,GlobalC::ucell.latvec);
+	kv->set(symm,k_file,kv->nspin,GlobalC::ucell.G,GlobalC::ucell.latvec, GlobalV::ofs_running);
 	EXPECT_EQ(kv->get_nkstot(),35);
 	EXPECT_TRUE(kv->kc_done);
 	EXPECT_TRUE(kv->kd_done);
@@ -219,7 +219,7 @@ TEST_F(KlistParaTest,SetAfterVC)
 	if(GlobalV::NPROC == 4) {GlobalV::KPAR = 1;}
 	Parallel_Global::init_pools();
 	ModuleSymmetry::Symmetry::symm_flag=1;
-	kv->set(symm,k_file,kv->nspin,GlobalC::ucell.G,GlobalC::ucell.latvec);
+	kv->set(symm,k_file,kv->nspin,GlobalC::ucell.G,GlobalC::ucell.latvec, GlobalV::ofs_running);
 	EXPECT_EQ(kv->get_nkstot(),35);
 	EXPECT_TRUE(kv->kc_done);
 	EXPECT_TRUE(kv->kd_done);
@@ -232,7 +232,7 @@ TEST_F(KlistParaTest,SetAfterVC)
 	}
 	//call set_after_vc here
 	kv->kc_done = 0;
-	kv->set_after_vc(symm,k_file,kv->nspin,GlobalC::ucell.G,GlobalC::ucell.latvec);
+	kv->set_after_vc(kv->nspin,GlobalC::ucell.G,GlobalC::ucell.latvec);
 	EXPECT_TRUE(kv->kc_done);
 	EXPECT_TRUE(kv->kd_done);
 	//clear

source/module_esolver/esolver_fp.cpp

@@ -170,7 +170,7 @@ void ESolver_FP::init_after_vc(Input& inp, UnitCell& cell)
 		ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "SYMMETRY");
 	}
 
-	kv.set_after_vc(cell.symm, GlobalV::global_kpoint_card, GlobalV::NSPIN, cell.G, cell.latvec);
+	kv.set_after_vc(GlobalV::NSPIN, cell.G, cell.latvec);
 	ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "INIT K-POINTS");
 
     return;

source/module_esolver/esolver_ks.cpp

@@ -205,7 +205,8 @@ void ESolver_KS<T, Device>::before_all_runners(Input& inp, UnitCell& ucell)
 	}
 
 	//! 6) Setup the k points according to symmetry.
-	this->kv.set(ucell.symm, GlobalV::global_kpoint_card, GlobalV::NSPIN, ucell.G, ucell.latvec);
+	this->kv.set(ucell.symm, GlobalV::global_kpoint_card, GlobalV::NSPIN, ucell.G, ucell.latvec,GlobalV::ofs_running);
+
 	ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "INIT K-POINTS");
 
 	//! 7) print information

source/module_esolver/esolver_ks_lcao.cpp

@@ -126,7 +126,7 @@ void ESolver_KS_LCAO<TK, TR>::before_all_runners(Input& inp, UnitCell& ucell)
         }
 
         // 1.3) Setup k-points according to symmetry.
-        this->kv.set(ucell.symm, GlobalV::global_kpoint_card, GlobalV::NSPIN, ucell.G, ucell.latvec);
+        this->kv.set(ucell.symm, GlobalV::global_kpoint_card, GlobalV::NSPIN, ucell.G, ucell.latvec, GlobalV::ofs_running);
         ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "INIT K-POINTS");
 
         Print_Info::setup_parameters(ucell, this->kv);

source/module_esolver/esolver_of.cpp

@@ -88,7 +88,7 @@ void ESolver_OF::before_all_runners(Input& inp, UnitCell& ucell)
     }
 
     // Setup the k points according to symmetry.
-    kv.set(ucell.symm, GlobalV::global_kpoint_card, GlobalV::NSPIN, ucell.G, ucell.latvec);
+    kv.set(ucell.symm, GlobalV::global_kpoint_card, GlobalV::NSPIN, ucell.G, ucell.latvec, GlobalV::ofs_running);
     ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running,"INIT K-POINTS");
 
     // print information

source/module_ri/exx_lip.cpp

@@ -685,9 +685,7 @@ void Exx_Lip::read_q_pack(const ModuleSymmetry::Symmetry& symm,
 
 	q_pack->kv_ptr = new K_Vectors();
 	const std::string exx_kpoint_card = GlobalV::global_out_dir + exx_q_pack + GlobalV::global_kpoint_card;
-	q_pack->kv_ptr->set( symm, exx_kpoint_card, GlobalV::NSPIN, ucell_ptr->G, ucell_ptr->latvec );
-//	q_pack->kv_ptr->set( symm, exx_kpoint_card, GlobalV::NSPIN, ucell_ptr->G, ucell_ptr->latvec, &Pkpoints );
-
+	q_pack->kv_ptr->set( symm, exx_kpoint_card, GlobalV::NSPIN, ucell_ptr->G, ucell_ptr->latvec, GlobalV::ofs_running );
 
 	q_pack->wf_ptr = new wavefunc();
     q_pack->wf_ptr->allocate(q_pack->kv_ptr->get_nkstot(),