Commit: b58eeeaf003fc73cec5bb8143a4c8aacd91973ae - MolDS (git)

Commit MetaInfo

• Revisão: b58eeeaf003fc73cec5bb8143a4c8aacd91973ae (tree)
• Hora: 2013-08-08 15:47:05
• Autor: Mikiya Fujii <mikiya.fujii@gmai...>
• Commiter: Mikiya Fujii

Mensagem de Log

Cndo2::CalcFockMatrix is more optimized with MPI. #31851

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1463 1136aad2-a195-0410-b898-f5ea1d11b9d8

Mudança Sumário

• modified: src/cndo/Cndo2.cpp

Diff

--- a/src/cndo/Cndo2.cpp
+++ b/src/cndo/Cndo2.cpp
@@ -1448,7 +1448,7 @@ void Cndo2::CalcFockMatrix(double** fockMatrix,
          if(mu%mpiSize == mpiHeadRank){continue;}
          int source  = mu%mpiSize;
          int tag     = mu;
-         MolDS_mpi::MpiProcess::GetInstance()->Recv(source, tag, fockMatrix[mu], totalNumberAOs);
+         MolDS_mpi::MpiProcess::GetInstance()->Recv(source, tag, &fockMatrix[mu][mu], totalNumberAOs-mu);
       }
    }
    else{
@@ -1457,7 +1457,7 @@ void Cndo2::CalcFockMatrix(double** fockMatrix,
          if(mu%mpiSize != mpiRank){continue;}
          int dest = mpiHeadRank;
          int tag  = mu;
-         MolDS_mpi::MpiProcess::GetInstance()->Send(dest, tag, fockMatrix[mu], totalNumberAOs);
+         MolDS_mpi::MpiProcess::GetInstance()->Send(dest, tag, &fockMatrix[mu][mu], totalNumberAOs-mu);
       }
    }
    // broadcast all matrix data to all rank