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]  Vardeman & Gezelter, in progress (2009).                        
 */
#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:	1465
Committed:	Fri Jul 9 23:08:25 2010 UTC (14 years, 9 months ago) by chuckv
File size:	2839 byte(s)
Log Message:	Creating busticated version of OpenMD
#	Content
1	/*
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	* 1. Redistributions of source code must retain the above copyright
10	* notice, this list of conditions and the following disclaimer.
11	*
12	* 2. Redistributions in binary form must reproduce the above copyright
13	* 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	*
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	* [4] Vardeman & Gezelter, in progress (2009).
40	*/
41	#ifndef MATH_CHOLESKYDECOMPOSITION_HPP
42	#define MATH_CHOLESKYDECOMPOSITION_HPP
43
44	namespace OpenMD {
45	template<class MatrixType>
46	int CholeskyDecomposition(MatrixType& A, MatrixType& L) {
47	int n = A.getNRow();
48	assert(n == A.getNCol() && n == L.getNRow()&& n==L.getNCol());
49	for(int i = 0; i < n; ++i) {
50	RealType sum1 = 0;
51	for (int k = 0; k < i -1; ++k) {
52	sum1 +=L(i,k)*L(i,k);
53	}
54	L(i, i) = sqrt(A(i, i) - sum1);
55	for (int j = i+1; j < n; ++j) {
56	RealType sum2 = 0;
57	for (int k = 0; k < i-1; ++k) {
58	sum2 += L(j ,k)*L(i, k);
59	}
60	L(j, i) = (A(j, i) - sum2) /L(i,i);
61	}
62	}
63
64	return 0;
65
66	}
67
68
69	}
70
71	#endif