Merge deepmodeling/develop -> abacusmodeling/develop branch

source/module_base/global_function.cpp

@@ -150,7 +150,7 @@ void TEST_LEVEL(const std::string &name)
     return;
 }
 
-bool SCAN_BEGIN(std::ifstream &ifs, const std::string &TargetName, const bool restart)
+bool SCAN_BEGIN(std::ifstream &ifs, const std::string &TargetName, const bool restart, const bool ifwarn)
 {
     std::string SearchName;
     bool find = false;
@@ -169,18 +169,18 @@ bool SCAN_BEGIN(std::ifstream &ifs, const std::string &TargetName, const bool re
             break;
         }
     }
-    if (!find)
+    if (!find && ifwarn)
     {
         GlobalV::ofs_warning << " In SCAN_BEGIN, can't find: " << TargetName << " block." << std::endl;
     }
     return find;
 }
 
-void SCAN_END(std::ifstream &ifs, const std::string &TargetName)
+void SCAN_END(std::ifstream &ifs, const std::string &TargetName, const bool ifwarn)
 {
     std::string SearchName;
     ifs >> SearchName;
-    if (SearchName != TargetName)
+    if (SearchName != TargetName && ifwarn)
     {
         GlobalV::ofs_warning << " In SCAN_END, can't find: " << TargetName << " block." << std::endl;
     }

source/module_base/global_function.h

@@ -153,11 +153,13 @@ static void READ_VALUE(std::ifstream &ifs, T &v)
     return;
 }
 
-bool SCAN_BEGIN(std::ifstream &ifs, const std::string &TargetName, const bool restart=1);
+bool SCAN_BEGIN(std::ifstream &ifs, const std::string &TargetName, const bool restart=1, const bool ifwarn=true);
+// ifwarn: whether to call GlobalV::ofs_warning when the TargetName is not found, used to avoid invalid warning.
 // Mohan warning : the last term can't be written as const bool &restart,
 // I don't know why.
 
-void SCAN_END(std::ifstream &ifs, const std::string &TargetName);
+void SCAN_END(std::ifstream &ifs, const std::string &TargetName, const bool ifwarn=true);
+// ifwarn: whether to call GlobalV::ofs_warning when the TargetName is not found, used to avoid invalid warning.
 
 template<class T>
 static inline void DCOPY( const T &a, T &b, const int &dim)

source/module_cell/read_pp_upf201.cpp

@@ -126,7 +126,7 @@ int Pseudopot_upf::read_pseudo_upf201(std::ifstream &ifs)
 		ModuleBase::GlobalFunc::SCAN_BEGIN(ifs, "<PP_MESH>");
 	}
 
-	if (ModuleBase::GlobalFunc::SCAN_BEGIN(ifs, "<PP_R"))
+	if (ModuleBase::GlobalFunc::SCAN_BEGIN(ifs, "<PP_R", true, false))
 	{
 		ModuleBase::GlobalFunc::READ_VALUE(ifs, word); // type size columns
 		this->read_pseudo_upf201_r(ifs);
@@ -137,7 +137,7 @@ int Pseudopot_upf::read_pseudo_upf201(std::ifstream &ifs)
 	}
 	ModuleBase::GlobalFunc::SCAN_END(ifs, "</PP_R>");
 
-    if (ModuleBase::GlobalFunc::SCAN_BEGIN(ifs, "<PP_RAB"))
+    if (ModuleBase::GlobalFunc::SCAN_BEGIN(ifs, "<PP_RAB", true, false))
 	{
 		ModuleBase::GlobalFunc::READ_VALUE(ifs, word); // type size columns
 		this->read_pseudo_upf201_rab(ifs);
@@ -222,7 +222,7 @@ int Pseudopot_upf::read_pseudo_upf201(std::ifstream &ifs)
 		ifs >> word; //number of beta
 	}
 
-	if (ModuleBase::GlobalFunc::SCAN_BEGIN(ifs, "<PP_DIJ"))
+	if (ModuleBase::GlobalFunc::SCAN_BEGIN(ifs, "<PP_DIJ", true, false))
 	{
 		ModuleBase::GlobalFunc::READ_VALUE(ifs, word);  // type size columns
 		this->read_pseudo_upf201_dij(ifs);
@@ -287,7 +287,7 @@ int Pseudopot_upf::read_pseudo_upf201(std::ifstream &ifs)
 	//--------------------------------------
 	//-          PP_RHOATOM                - 
 	//--------------------------------------
-	if (ModuleBase::GlobalFunc::SCAN_BEGIN(ifs, "<PP_RHOATOM"))
+	if (ModuleBase::GlobalFunc::SCAN_BEGIN(ifs, "<PP_RHOATOM", true, false))
 	{
 		ModuleBase::GlobalFunc::READ_VALUE(ifs, word); // type size columns
 		this->read_pseudo_upf201_rhoatom(ifs);
@@ -301,7 +301,7 @@ int Pseudopot_upf::read_pseudo_upf201(std::ifstream &ifs)
 	//--------------------------------------
 	//-          PP_SPIN_ORB               - 
 	//--------------------------------------
-	ModuleBase::GlobalFunc::SCAN_BEGIN(ifs, "<PP_SPIN_ORB>");
+	ModuleBase::GlobalFunc::SCAN_BEGIN(ifs, "<PP_SPIN_ORB>", true, false);
 	//added by zhengdy-soc
 	delete[] this->jchi;
 	delete[] this->jjj;
@@ -378,13 +378,13 @@ int Pseudopot_upf::read_pseudo_upf201(std::ifstream &ifs)
 			break;
 		}
 	}
-	ModuleBase::GlobalFunc::SCAN_END(ifs, "</PP_SPIN_ORB>");
+	ModuleBase::GlobalFunc::SCAN_END(ifs, "</PP_SPIN_ORB>", false);
 	if (mesh%2 == 0)
 	{
 		mesh -= 1;
 	}
 
-	ModuleBase::GlobalFunc::SCAN_END(ifs, "</UPF>");
+	ModuleBase::GlobalFunc::SCAN_END(ifs, "</UPF>", false);
 	delete []name;
 	delete []val;
 

source/module_hsolver/test/diago_cg_test.cpp

@@ -21,7 +21,7 @@
  * Class Diago_CG is an approach for eigenvalue problems
  * This unittest test the function Diago_CG::diag()
  * with different examples.
- *  - the Hermite matrices (npw=50,100,200) produced using random numbers and with sparsity of 0%, 60%, 80%
+ *  - the Hermite matrices (npw=500,1000) produced using random numbers and with sparsity of 0%, 60%, 80%
  *  - the Hamiltonian matrix read from "data-H", produced by using out_hs in INPUT of a LCAO calculation
  *  - a 2x2 Hermite matrix for learning and checking
  *
@@ -57,8 +57,6 @@ class DiagoCGPrepare
         : nband(nband), npw(npw), sparsity(sparsity), reorder(reorder), eps(eps), maxiter(maxiter),
           threshold(threshold)
     {
-	    hsolver::DiagoIterAssist::PW_DIAG_NMAX = maxiter;
-	    hsolver::DiagoIterAssist::PW_DIAG_THR = eps;
     }
 
     int nband, npw, sparsity, maxiter, notconv;
@@ -128,6 +126,10 @@ TEST_P(DiagoCGTest, RandomHamilt)
     DiagoCGPrepare dcp = GetParam();
     //std::cout << "npw=" << dcp.npw << ", nband=" << dcp.nband << ", sparsity="
     //		  << dcp.sparsity << ", eps=" << dcp.eps << std::endl;
+    hsolver::DiagoIterAssist::PW_DIAG_NMAX = dcp.maxiter;
+    hsolver::DiagoIterAssist::PW_DIAG_THR = dcp.eps;
+    //std::cout<<"maxiter "<<hsolver::DiagoIterAssist::PW_DIAG_NMAX<<std::endl;
+    //std::cout<<"eps "<<hsolver::DiagoIterAssist::PW_DIAG_THR<<std::endl;
     HPsi hpsi(dcp.nband, dcp.npw, dcp.sparsity);
     DIAGOTEST::hmatrix = hpsi.hamilt();
 
@@ -140,10 +142,12 @@ INSTANTIATE_TEST_SUITE_P(VerifyCG,
                          DiagoCGTest,
                          ::testing::Values(
                              // nband, npw, sparsity, reorder, eps, maxiter, threshold
-                             DiagoCGPrepare(10, 50, 0, true, 1e-5, 50, 1e-3),
-                             DiagoCGPrepare(20, 50, 6, true, 1e-5, 50, 1e-3),
-                             DiagoCGPrepare(20, 100, 8, true, 1e-5, 50, 1e-3),
-                             DiagoCGPrepare(40, 200, 8, true, 1e-5, 50, 1e-2)));
+                             DiagoCGPrepare(10, 500, 0, true, 1e-5, 100, 1e-3),
+                             DiagoCGPrepare(20, 500, 6, true, 1e-5, 300, 1e-3),
+                             DiagoCGPrepare(20, 1000, 8, true, 1e-5, 300, 1e-3),
+                             DiagoCGPrepare(40, 1000, 8, true, 1e-6, 300, 1e-3))); 
+                            // DiagoCGPrepare(40, 2000, 8, true, 1e-5, 500, 1e-2))); 
+			    // the last one is passed but time-consumming.
 
 // check that the mock class HPsi work well
 // in generating a Hermite matrix
@@ -194,6 +198,8 @@ TEST(DiagoCGTest, TwoByTwo)
     hm(1, 1) = std::complex<double>{3.0, 0.0};
     // nband, npw, sub, sparsity, reorder, eps, maxiter, threshold
     DiagoCGPrepare dcp(nband, dim, 0, true, 1e-4, 50, 1e-10);
+    hsolver::DiagoIterAssist::PW_DIAG_NMAX = dcp.maxiter;
+    hsolver::DiagoIterAssist::PW_DIAG_THR = dcp.eps;
     HPsi hpsi;
     hpsi.create(nband, dim);
     DIAGOTEST::hmatrix = hm;
@@ -212,7 +218,9 @@ TEST(DiagoCGTest, readH)
     int dim = hm.nr;
     int nband = 10; // not nband < dim, here dim = 26 in data-H
     // nband, npw, sub, sparsity, reorder, eps, maxiter, threshold
-    DiagoCGPrepare dcp(nband, dim, 0, true, 1e-4, 50, 1e-3);
+    DiagoCGPrepare dcp(nband, dim, 0, true, 1e-4, 300, 1e-3);
+    hsolver::DiagoIterAssist::PW_DIAG_NMAX = dcp.maxiter;
+    hsolver::DiagoIterAssist::PW_DIAG_THR = dcp.eps;
     HPsi hpsi;
     hpsi.create(nband, dim);
     DIAGOTEST::hmatrix = hpsi.hamilt();

source/module_orbital/ORB_control.cpp

@@ -325,7 +325,7 @@ void ORB_control::mpi_creat_cart(MPI_Comm* comm_2D,
 #endif
 
 #ifdef __MPI
-void ORB_control::mat_2d(MPI_Comm vu,
+int ORB_control::mat_2d(MPI_Comm vu,
     const int &M_A,
     const int &N_A,
     const int &nb,
@@ -365,7 +365,14 @@ void ORB_control::mat_2d(MPI_Comm vu,
 	{
 		ofs_warning << " cpu 2D distribution : " << dim[0] << "*" << dim[1] << std::endl;
 		ofs_warning << " but, the number of row blocks is " << block << std::endl;
-		ModuleBase::WARNING_QUIT("ORB_control::mat_2d","some processor has no row blocks, try a smaller 'nb2d' parameter.");
+        if(nb>1) 
+        {
+            return 1;
+        }
+        else
+        {
+		    ModuleBase::WARNING_QUIT("ORB_control::mat_2d","some processor has no row blocks, try a smaller 'nb2d' parameter.");
+        }
 	}
 
     // (2.1) row_b : how many blocks for this processor. (at least)
@@ -428,7 +435,14 @@ void ORB_control::mat_2d(MPI_Comm vu,
 	{
 		ofs_warning << " cpu 2D distribution : " << dim[0] << "*" << dim[1] << std::endl;
 		ofs_warning << " but, the number of column blocks is " << block << std::endl;
-		ModuleBase::WARNING_QUIT("ORB_control::mat_2d","some processor has no column blocks.");
+        if(nb>1) 
+        {
+            return 1;
+        }
+        else
+        {
+		    ModuleBase::WARNING_QUIT("ORB_control::mat_2d","some processor has no column blocks.");
+        }
 	}
 
     LM.col_b=block/dim[1];
@@ -485,7 +499,14 @@ void ORB_control::mat_2d(MPI_Comm vu,
 	{
 		ofs_warning << " cpu 2D distribution : " << dim[0] << "*" << dim[1] << std::endl;
 		ofs_warning << " but, the number of bands-row-block is " << block << std::endl;
-		ModuleBase::WARNING_QUIT("ORB_control::mat_2d","some processor has no bands-row-blocks.");
+        if(nb>1) 
+        {
+            return 1;
+        }
+        else
+        {
+		    ModuleBase::WARNING_QUIT("ORB_control::mat_2d","some processor has no bands-row-blocks.");
+        }
     }
     int col_b_bands = block / dim[1];
     if (coord[1] < block % dim[1])
@@ -510,7 +531,7 @@ void ORB_control::mat_2d(MPI_Comm vu,
     }
     pv->nloc_wfc = pv->ncol_bands * LM.row_num;
 
-    return;
+    return 0;
 }
 #endif
 

source/module_orbital/ORB_control.h

@@ -115,7 +115,7 @@ class ORB_control
     void mpi_creat_cart(MPI_Comm* comm_2D,
         int prow, int pcol, std::ofstream& ofs_running);
 
-    void mat_2d(MPI_Comm vu,
+    int mat_2d(MPI_Comm vu,
         const int& M_A, const int& N_A,
         const int& NB, LocalMatrix& loc_A,
         std::ofstream& ofs_running,

source/module_orbital/parallel_orbitals.cpp

@@ -235,8 +235,16 @@ void ORB_control::divide_HS_2d
 	this->mpi_creat_cart(&pv->comm_2D,pv->dim0,pv->dim1, ofs_running);
 
 	// call mat_2d
-    this->mat_2d(pv->comm_2D, nlocal, nbands, pv->nb,
+    int try_nb = this->mat_2d(pv->comm_2D, nlocal, nbands, pv->nb,
         pv->MatrixInfo, ofs_running, ofs_warning);
+    if(try_nb==1)
+    {
+        ofs_running<<" parameter nb2d is too large: nb2d = "<<pv->nb<<std::endl;
+        ofs_running<<" reset nb2d to value 1, this set would make the program keep working but maybe get slower during diagonalization."<<std::endl;
+        pv->nb = 1;
+        try_nb = this->mat_2d(pv->comm_2D, nlocal, nbands, pv->nb,
+        pv->MatrixInfo, ofs_running, ofs_warning);
+    }
 
 	// mohan add 2010-06-29
 	pv->nrow = pv->MatrixInfo.row_num;