[ViewVC] Diff of: OpenMD/branches/development/src/minimizers/SDMinimizer.cpp

Comparing:
trunk/src/minimizers/SDMinimizer.cpp (file contents), Revision 1442 by gezelter, Mon May 10 17:28:26 2010 UTC vs.
branches/development/src/minimizers/SDMinimizer.cpp (file contents), Revision 1668 by gezelter, Fri Jan 6 19:03:05 2012 UTC

#	Line 36 \| Line 36
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).
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/SDMinimizer.hpp"
44		#include "utils/Utility.hpp"
45	+	#ifdef IS_MPI
46	+	#include <mpi.h>
47	+	#endif
48
49	+
50		namespace OpenMD {
51		SDMinimizer::SDMinimizer(SimInfo* info) : Minimizer(info) {
52		direction.resize(ndim);
#	Line 86 \| Line 91 \| namespace OpenMD {
91
92		// test function tolerance test
93		fTol = paramSet->getFTol();
94	<	relativeFTol = fTol * std::max(1.0, fabs(curF)); // relative tolerance
94	>	relativeFTol = fTol * std::max(RealType(1.0), fabs(curF)); // relative tolerance
95		deltaF = prevF - curF;
96
97		if (fabs(deltaF) <= relativeFTol) {
#	Line 100 \| Line 105 \| namespace OpenMD {
105
106		//gradient tolerance test
107		gTol = paramSet->getGTol();
108	<	relativeGTol = gTol * std::max(1.0, fabs(curF));
108	>	relativeGTol = gTol * std::max(RealType(1.0), fabs(curF));
109
110		#ifndef IS_MPI
111

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