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Comparing branches/development/src/math/SquareMatrix.hpp (file contents):
Revision 1753 by gezelter, Tue Jun 12 13:20:28 2012 UTC vs.
Revision 1874 by gezelter, Wed May 15 15:09:35 2013 UTC

# Line 35 | Line 35
35   *                                                                      
36   * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).            
37   * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
38 < * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
38 > * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).          
39   * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40   * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41   */
# Line 57 | Line 57 | namespace OpenMD {
57    /**
58     * @class SquareMatrix SquareMatrix.hpp "math/SquareMatrix.hpp"
59     * @brief A square matrix class
60 <   * @template Real the element type
61 <   * @template Dim the dimension of the square matrix
60 >   * \tparam Real the element type
61 >   * \tparam Dim the dimension of the square matrix
62     */
63    template<typename Real, int Dim>
64    class SquareMatrix : public RectMatrix<Real, Dim, Dim> {
# Line 125 | Line 125 | namespace OpenMD {
125        Real det;
126        return det;
127      }
128 <
128 >    
129      /** Returns the trace of this matrix. */
130      Real trace() const {
131        Real tmp = 0;
# Line 184 | Line 184 | namespace OpenMD {
184        return true;
185      }
186  
187 +    /**
188 +     * Returns a column vector that contains the elements from the
189 +     * diagonal of m in the order R(0) = m(0,0), R(1) = m(1,1), and so
190 +     * on.
191 +     */
192 +    Vector<Real, Dim> diagonals() const {
193 +      Vector<Real, Dim> result;
194 +      for (unsigned int i = 0; i < Dim; i++) {
195 +        result(i) = this->data_[i][i];
196 +      }
197 +      return result;
198 +    }
199 +
200      /** Tests if this matrix is the unit matrix. */
201      bool isUnitMatrix() const {
202        if (!isDiagonal())
# Line 219 | Line 232 | namespace OpenMD {
232       * @return true if success, otherwise return false
233       * @param a symmetric matrix whose eigenvectors are to be computed. On return, the matrix is
234       *     overwritten
235 <     * @param w will contain the eigenvalues of the matrix On return of this function
235 >     * @param d will contain the eigenvalues of the matrix On return of this function
236       * @param v the columns of this matrix will contain the eigenvectors. The eigenvectors are
237       *    normalized and mutually orthogonal.
238       */
# Line 358 | Line 371 | namespace OpenMD {
371      //// this is NEVER called
372      if ( i >= VTK_MAX_ROTATIONS ) {
373        std::cout << "vtkMath::Jacobi: Error extracting eigenfunctions" << std::endl;
374 +      if (n > 4) {
375 +        delete[] b;
376 +        delete[] z;
377 +      }      
378        return 0;
379      }
380  

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