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root/OpenMD/branches/development/src/minimizers/PRCG.cpp

Comparing:
trunk/src/minimizers/PRCG.cpp (file contents), Revision 3 by tim, Fri Sep 24 16:27:58 2004 UTC vs.
branches/development/src/minimizers/PRCG.cpp (file contents), Revision 1665 by gezelter, Tue Nov 22 20:38:56 2011 UTC

#	Line 1 | Line 1
1	<	#include "minimizers/OOPSEMinimizer.hpp"
2	<	#include "utils/Utility.hpp"
3	<	void PRCGMinimizer::init(){
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]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40	>	* [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41	>	*/
42	>
43	>	#include "minimizers/PRCG.hpp"
44	>	#ifdef IS_MPI
45	>	#include <mpi.h>
46	>	#endif
47
48	<	calcG();
48	>	namespace OpenMD {
49	>
50	>	void PRCGMinimizer::init(){
51	>
52	>	calcG();
53
54	<	for(int i = 0; i < direction.size(); i++){
55	<	direction[i] = -curG[i];
54	>	for(int i = 0; i < direction.size(); i++){
55	>	direction[i] = -curG[i];
56	>	}
57	>
58		}
59
60	<	}
61	<
13	<	int PRCGMinimizer::step(){
14	<	int lsStatus;
60	>	int PRCGMinimizer::step(){
61	>	int lsStatus;
62
63	<	prevF = curF;
64	<	prevG = curG;
65	<	prevX = curX;
63	>	prevF = curF;
64	>	prevG = curG;
65	>	prevX = curX;
66
67	<	//optimize along the search direction and reset minimum point value
67	>	//optimize along the search direction and reset minimum point value
68		lsStatus = doLineSearch(direction, stepSize);
69
70	<	if (lsStatus < 0)
71	<	return -1;
72	<	else
73	<	return 1;
74	<	}
70	>	if (lsStatus < 0)
71	>	return -1;
72	>	else
73	>	return 1;
74	>	}
75
76	<	void PRCGMinimizer::prepareStep(){
77	<	vector<double> deltaGrad;
78	<	double beta;
79	<	size_t i;
76	>	void PRCGMinimizer::prepareStep(){
77	>	std::vector<RealType> deltaGrad;
78	>	RealType beta;
79	>	size_t i;
80
81	<	deltaGrad.resize(ndim);
81	>	deltaGrad.resize(ndim);
82
83	<	//calculate the new direction using Polak-Ribiere Conjugate Gradient
83	>	//calculate the new direction using Polak-Ribiere Conjugate Gradient
84
85	<	for(i = 0; i < curG.size(); i++)
86	<	deltaGrad[i] = curG[i] - prevG[i];
85	>	for(i = 0; i < curG.size(); i++)
86	>	deltaGrad[i] = curG[i] - prevG[i];
87
88		#ifndef IS_MPI
89	<	beta = dotProduct(deltaGrad, curG) / dotProduct(prevG, prevG);
89	>	beta = dotProduct(deltaGrad, curG) / dotProduct(prevG, prevG);
90		#else
91	<	double localDP1;
92	<	double localDP2;
93	<	double globalDP1;
94	<	double globalDP2;
91	>	RealType localDP1;
92	>	RealType localDP2;
93	>	RealType globalDP1;
94	>	RealType globalDP2;
95
96	<	localDP1 =  dotProduct(deltaGrad, curG);
97	<	localDP2 = dotProduct(prevG, prevG);
96	>	localDP1 =  dotProduct(deltaGrad, curG);
97	>	localDP2 = dotProduct(prevG, prevG);
98
99	<	MPI_Allreduce(&localDP1, &globalDP1, 1, MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);
100	<	MPI_Allreduce(&localDP2, &globalDP2, 1, MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);
99	>	MPI_Allreduce(&localDP1, &globalDP1, 1, MPI_REALTYPE,MPI_SUM, MPI_COMM_WORLD);
100	>	MPI_Allreduce(&localDP2, &globalDP2, 1, MPI_REALTYPE,MPI_SUM, MPI_COMM_WORLD);
101
102	<	beta = globalDP1 / globalDP2;
102	>	beta = globalDP1 / globalDP2;
103		#endif
104
105	<	for(i = 0; i < direction.size(); i++)
106	<	direction[i] = -curG[i] + beta * direction[i];
105	>	for(i = 0; i < direction.size(); i++)
106	>	direction[i] = -curG[i] + beta * direction[i];
107
108	+	}
109	+
110		}

Comparing:
trunk/src/minimizers/PRCG.cpp (property svn:keywords), Revision 3 by tim, Fri Sep 24 16:27:58 2004 UTC vs.
branches/development/src/minimizers/PRCG.cpp (property svn:keywords), Revision 1665 by gezelter, Tue Nov 22 20:38:56 2011 UTC

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