提交: 49211355a6e43c620050d865b41deb8a854befe1 - MolDS (git)

Commit MetaInfo

• 修訂: 49211355a6e43c620050d865b41deb8a854befe1 (tree)
• 時間: 2013-08-28 16:04:40
• 作者: Mikiya Fujii <mikiya.fujii@gmai...>
• Commiter: Mikiya Fujii

Log Message

Initialization of scalapack and blacs is changed. #31916

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/scalapack@1513 1136aad2-a195-0410-b898-f5ea1d11b9d8

Change Summary

• modified: src/wrappers/Lapack.cpp
• modified: src/wrappers/Lapack.h

差異

--- a/src/wrappers/Lapack.cpp
+++ b/src/wrappers/Lapack.cpp
@@ -126,7 +126,7 @@ molds_lapack_int Lapack::Dsyevd_sca(double** matrix, double* eigenValues, molds_
    char order='R';
    molds_lapack_int npRow=2;     // ToDo: change to dynamical setting
    molds_lapack_int npCol=2;     // ToDo: change to dynamical setting
-   molds_lapack_int blockSize=3; // ToDo: change to dynamical setting
+   molds_lapack_int blockSize=8; // ToDo: change to dynamical setting
 
    //tmporal values
    molds_lapack_int intOne=1;
@@ -143,10 +143,10 @@ molds_lapack_int Lapack::Dsyevd_sca(double** matrix, double* eigenValues, molds_
    molds_lapack_int mpiRank =intZero;
    molds_lapack_int mpiSize =intZero;
 
-   // initialize blacs for calling scalapack
+
+   // initialize blacs and scalapack 
    blacs_pinfo_(&mpiRank, &mpiSize);
-   blacs_get_(&iContext, &what, &val);
-   blacs_gridinit_(&iContext, &order, &npRow, &npCol);
+   sl_init_(&iContext, &npRow, &npCol); 
    blacs_gridinfo_(&iContext, &npRow, &npCol, &myRow, &myCol);
 
    // calculate size of local matrix on each node
@@ -180,6 +180,7 @@ molds_lapack_int Lapack::Dsyevd_sca(double** matrix, double* eigenValues, molds_
    molds_lapack_int ja=intOne;
    molds_lapack_int iz=intOne;
    molds_lapack_int jz=intOne;
+
    pdsyevd(&job, &uplo, &size, localMatrix, &ia, &ja, descA, tempEigenValues, localEigenVector, &iz, &jz ,descZ, tmpWork, &lwork, tmpIwork, &liwork, &info);
 
    // cll scalapack (pdsyevd)
@@ -329,11 +330,6 @@ molds_lapack_int Lapack::Dsyevd(double** matrix, double* eigenValues, molds_lapa
    molds_lapack_int mpiRank;
    molds_lapack_int mpiSize;
    blacs_pinfo_(&mpiRank, &mpiSize);
-   if(mpiRank==0){
-      for(molds_lapack_int i = 0; i < size; i++){
-         printf("eig:%ld %e\n",i,eigenValues[i]);
-      }
-   }
 
    //this->OutputLog(boost::format("size=%d lwork=%d liwork=%d k=%d info=%d\n") % size % lwork % liwork % k % info);
 

--- a/src/wrappers/Lapack.h
+++ b/src/wrappers/Lapack.h
@@ -41,6 +41,9 @@ void descinit_(MKL_INT* desc,
                MKL_INT* ictxt, 
                MKL_INT* lld, 
                MKL_INT* info);
+void sl_init_(MKL_INT* iContext, 
+              MKL_INT* npRow, 
+              MKL_INT* npCol);
 }
 /*
 extern "C" {