src/math/CholeskyDecomposition.hpp

/*
 * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
 *
 * The University of Notre Dame grants you ("Licensee") a
 * non-exclusive, royalty free, license to use, modify and
 * redistribute this software in source and binary code form, provided
 * that the following conditions are met:
 *
 * 1. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 2. Redistributions in binary form must reproduce the above copyright
 *    notice, this list of conditions and the following disclaimer in the
 *    documentation and/or other materials provided with the
 *    distribution.
 *
 * This software is provided "AS IS," without a warranty of any
 * kind. All express or implied conditions, representations and
 * warranties, including any implied warranty of merchantability,
 * fitness for a particular purpose or non-infringement, are hereby
 * excluded.  The University of Notre Dame and its licensors shall not
 * be liable for any damages suffered by licensee as a result of
 * using, modifying or distributing the software or its
 * derivatives. In no event will the University of Notre Dame or its
 * licensors be liable for any lost revenue, profit or data, or for
 * direct, indirect, special, consequential, incidental or punitive
 * damages, however caused and regardless of the theory of liability,
 * arising out of the use of or inability to use software, even if the
 * University of Notre Dame has been advised of the possibility of
 * such damages.
 *
 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
 * research, please cite the appropriate papers when you publish your
 * work.  Good starting points are:
 *                                                                      
 * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).             
 * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
 * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
 * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
 * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 */
#ifndef MATH_CHOLESKYDECOMPOSITION_HPP
#define MATH_CHOLESKYDECOMPOSITION_HPP

namespace OpenMD {
template<class MatrixType>
int CholeskyDecomposition(MatrixType& A, MatrixType& L) {
    int n = A.getNRow();
    assert(n == A.getNCol() && n == L.getNRow()&& n==L.getNCol());
    for(int i = 0; i < n; ++i) {
        RealType sum1 = 0;
        for (int k = 0; k < i -1; ++k) {
            sum1 +=L(i,k)*L(i,k);
        }
        L(i, i) = sqrt(A(i, i) - sum1);
        for (int j = i+1; j < n; ++j) {
            RealType sum2 = 0;
            for (int k = 0; k < i-1; ++k) {
                sum2 += L(j ,k)*L(i, k);
            }
            L(j, i) = (A(j, i) - sum2) /L(i,i);
        }
    }

    return 0;

}


}

#endif
Revision:	1665
Committed:	Tue Nov 22 20:38:56 2011 UTC (13 years, 5 months ago) by gezelter
File size:	2905 byte(s)
Log Message:	updated copyright notices
#	User	Rev	Content
1	tim	896	/*
2			* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3			*
4			* The University of Notre Dame grants you ("Licensee") a
5			* non-exclusive, royalty free, license to use, modify and
6			* redistribute this software in source and binary code form, provided
7			* that the following conditions are met:
8			*
9	gezelter	1390	* 1. Redistributions of source code must retain the above copyright
10	tim	896	* notice, this list of conditions and the following disclaimer.
11			*
12	gezelter	1390	* 2. Redistributions in binary form must reproduce the above copyright
13	tim	896	* notice, this list of conditions and the following disclaimer in the
14			* documentation and/or other materials provided with the
15			* distribution.
16			*
17			* This software is provided "AS IS," without a warranty of any
18			* kind. All express or implied conditions, representations and
19			* warranties, including any implied warranty of merchantability,
20			* fitness for a particular purpose or non-infringement, are hereby
21			* excluded. The University of Notre Dame and its licensors shall not
22			* be liable for any damages suffered by licensee as a result of
23			* using, modifying or distributing the software or its
24			* derivatives. In no event will the University of Notre Dame or its
25			* licensors be liable for any lost revenue, profit or data, or for
26			* direct, indirect, special, consequential, incidental or punitive
27			* damages, however caused and regardless of the theory of liability,
28			* arising out of the use of or inability to use software, even if the
29			* University of Notre Dame has been advised of the possibility of
30			* such damages.
31	gezelter	1390	*
32			* SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your
33			* research, please cite the appropriate papers when you publish your
34			* work. Good starting points are:
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).
39	gezelter	1665	* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40			* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41	tim	896	*/
42			#ifndef MATH_CHOLESKYDECOMPOSITION_HPP
43			#define MATH_CHOLESKYDECOMPOSITION_HPP
44
45	gezelter	1390	namespace OpenMD {
46	tim	896	template<class MatrixType>
47			int CholeskyDecomposition(MatrixType& A, MatrixType& L) {
48			int n = A.getNRow();
49			assert(n == A.getNCol() && n == L.getNRow()&& n==L.getNCol());
50			for(int i = 0; i < n; ++i) {
51	tim	963	RealType sum1 = 0;
52	tim	896	for (int k = 0; k < i -1; ++k) {
53			sum1 +=L(i,k)*L(i,k);
54			}
55			L(i, i) = sqrt(A(i, i) - sum1);
56			for (int j = i+1; j < n; ++j) {
57	tim	963	RealType sum2 = 0;
58	tim	896	for (int k = 0; k < i-1; ++k) {
59			sum2 += L(j ,k)*L(i, k);
60			}
61	tim	913	L(j, i) = (A(j, i) - sum2) /L(i,i);
62	tim	896	}
63			}
64
65			return 0;
66
67			}
68
69
70			}
71
72			#endif