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

Comparing branches/development/src/minimizers/CGFamilyMinimizer.cpp (file contents):
Revision 1465 by chuckv, Fri Jul 9 23:08:25 2010 UTC vs.
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 <cmath>
#	Line 44 \| Line 45
45		#include "minimizers/CGFamilyMinimizer.hpp"
46		#include "primitives/Molecule.hpp"
47		#include "utils/Utility.hpp"
48	+	#ifdef IS_MPI
49	+	#include <mpi.h>
50	+	#endif
51
52		namespace OpenMD {
53
#	Line 62 \| Line 66 \| namespace OpenMD {
66		RealType gTol;
67		RealType relativeGTol;
68		RealType gnorm;
65	–
69
70		// test function tolerance test
71		fTol =paramSet->getFTol();
72	<	relativeFTol = fTol * std::max(1.0,fabs(curF)); // relative tolerance
72	>
73	>	relativeFTol = fTol * std::max(RealType(1.0), fabs(curF)); // relative tolerance
74	>
75		deltaF = prevF - curF;
76
77		if (fabs(deltaF) <= relativeFTol) {
#	Line 81 \| Line 86 \| namespace OpenMD {
86
87		//gradient tolerance test
88		gTol = paramSet->getGTol();
89	<	relativeGTol = gTol * std::max(1.0,fabs(curF));
89	>	relativeGTol = gTol * std::max(RealType(1.0), fabs(curF));
90
91		#ifndef IS_MPI
92		gnorm = sqrt(dotProduct(curG, curG));

-–
+Removed lines
-+
+Added lines
-<
+Changed lines
->
+Changed lines