提交: a3881533a68ea34deaca6c3b8a68643c46bb961b - MolDS (git)

Commit MetaInfo

• 修订版: a3881533a68ea34deaca6c3b8a68643c46bb961b (tree)
• 时间: 2012-12-05 16:55:11
• 作者: Katsuhiko Nishimra <ktns.87@gmai...>
• Commiter: Katsuhiko Nishimra

Log Message

Initialize Hessian matrix using dcopy. #28764

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1177 1136aad2-a195-0410-b898-f5ea1d11b9d8

更改概述

• modified: src/optimization/BFGS.cpp

差异

--- a/src/optimization/BFGS.cpp
+++ b/src/optimization/BFGS.cpp
@@ -123,11 +123,8 @@ void BFGS::SearchMinimum(boost::shared_ptr<ElectronicStructure> electronicStruct
    try{
       // initialize Hessian with unit matrix
       MallocerFreer::GetInstance()->Malloc(&matrixHessian, dimension, dimension);
-      for(int i=0; i<dimension; i++){
-         for(int j=i; j<dimension; j++){
-            matrixHessian[i][j] = matrixHessian[j][i] = i==j ? 1.0 : 0.0;
-         }
-      }
+      const double one = 1;
+      MolDS_wrappers::Blas::GetInstance()->Dcopy(dimension, &one, 0, &matrixHessian[0][0], dimension+1);
 
       // initial calculation
       bool requireGuess = true;