Print eigenvalues for all k-points in running log when kpar > 1 (#6367)

Author: lanshuyue

source/source_io/write_eig_occ.cpp

@@ -67,12 +67,94 @@ void ModuleIO::write_eig_iter(const ModuleBase::matrix &ekb,const ModuleBase::ma
                     GlobalV::ofs_running << std::endl;
                 }
             }
+
+	    
+// =============================================================
+// MPI communication: 
+// RANK 0 collect and print out #EIGENVALUES# AND #OCCUPATIONS# for all k-points
+// =============================================================
+#ifdef __MPI
+            MPI_Barrier(MPI_COMM_WORLD);
+
+            if (kpar > 1 && ip > 0 && PARAM.inp.out_alllog == 0)
+            {
+                        
+                if (GlobalV::MY_RANK == 0 )
+                {
+                    
+                    // for the current spin channel [is] and pool [ip] 
+                    // MPI_Recv the size of matrix, ik2iktot, ekb and wg from RANK_IN_POOL=0
+                    MPI_Status status;
+                    int recv_nks_np, recv_nbands;
+                    MPI_Recv(&recv_nks_np, 1, MPI_INT, MPI_ANY_SOURCE, 0, MPI_COMM_WORLD, &status);
+                    int source_rank = status.MPI_SOURCE;
+                    MPI_Recv(&recv_nbands, 1, MPI_INT, source_rank, 1, MPI_COMM_WORLD, MPI_STATUS_IGNORE);
+                    int* recv_ik2iktot = new int[recv_nks_np]; 
+                    MPI_Recv(recv_ik2iktot, recv_nks_np, MPI_INT,  source_rank, 2, MPI_COMM_WORLD, MPI_STATUS_IGNORE);
+                    ModuleBase::matrix recv_ekb(recv_nks_np, recv_nbands);
+                    MPI_Recv(recv_ekb.c, recv_nks_np * recv_nbands, MPI_DOUBLE, source_rank, 3, MPI_COMM_WORLD, MPI_STATUS_IGNORE);
+                    ModuleBase::matrix recv_wg(recv_nks_np, recv_nbands);
+                    MPI_Recv(recv_wg.c, recv_nks_np * recv_nbands, MPI_DOUBLE, source_rank, 4, MPI_COMM_WORLD, MPI_STATUS_IGNORE); 
+                    
+                    // print EIGENVALUES and OCCUPATIONS of received k-points
+                    for (int ik = 0; ik < recv_nks_np; ++ik)
+                    {
+                        GlobalV::ofs_running << " spin=" << is+1 << " k-point="
+                                << recv_ik2iktot[ik] + 1 - is * nkstot_np  << std::endl;
+
+                        GlobalV::ofs_running << std::setw(8) << "Index"
+                        << std::setw(18) << "Eigenvalues(eV)"
+                        << std::setw(18) << "Occupations" << std::endl;
+
+                        for (int ib = 0; ib < recv_nbands; ib++)
+                        {
+                            GlobalV::ofs_running << std::setw(8) << ib + 1 
+                                    << std::setw(18) << recv_ekb(ik, ib) * ModuleBase::Ry_to_eV
+                                    << std::setw(18) << recv_wg(ik, ib) << std::endl;
+                        }
+                        GlobalV::ofs_running << std::endl;
+                    }
+                            
+                    delete[] recv_ik2iktot;
+                }
+                else if (GlobalV::MY_POOL == ip  && GlobalV::RANK_IN_POOL == 0 && GlobalV::MY_BNDGROUP == 0)
+                {
+                    // for the current spin channel [is] and pool [ip] 
+                    // MPI_Send the size of matrix, ik2iktot, ekb and wg to RANK=0
+                    const int send_nks_np = nks_np;          
+                    const int send_nbands = ekb.nc;          
+                    const int is_offset = is * nks_np;     
+                    int* send_ik2iktot = new int[send_nks_np];
+                    for (int ik = 0; ik < send_nks_np; ++ik)
+                    {     
+                        send_ik2iktot[ik] = kv.ik2iktot[is_offset + ik];    
+                    }
+                    MPI_Send(&send_nks_np, 1, MPI_INT, 0, 0, MPI_COMM_WORLD);    
+                    MPI_Send(&send_nbands, 1, MPI_INT, 0, 1, MPI_COMM_WORLD);    
+                    MPI_Send(send_ik2iktot, send_nks_np, MPI_INT, 0, 2, MPI_COMM_WORLD); 
+                    MPI_Send(ekb.c + is_offset * send_nbands,   
+                            send_nks_np * send_nbands,           
+                            MPI_DOUBLE, 0, 3, MPI_COMM_WORLD);   
+                    MPI_Send(wg.c + is_offset * send_nbands,    
+                            send_nks_np * send_nbands,
+                            MPI_DOUBLE, 0, 4, MPI_COMM_WORLD);   
+
+                    delete[] send_ik2iktot;
+                }
+
+            MPI_Barrier(MPI_COMM_WORLD);
+            }
+// =============================================================
+// End of MPI Communication
+// =============================================================
+#endif
         }
 #ifdef __MPI
         MPI_Barrier(MPI_COMM_WORLD);
 #endif
     }
 
+    
 	ModuleBase::timer::tick("ModuleIO", "write_eig_iter");
 }