[ViewVC] Diff of: OpenMD/branches/development/src/flucq/FluctuatingChargePropagator.cpp

Comparing branches/development/src/flucq/FluctuatingChargePropagator.cpp (file contents):
Revision 1768 by gezelter, Sat Jul 7 03:59:27 2012 UTC vs.
Revision 1870 by gezelter, Tue May 7 19:09:54 2013 UTC

#	Line 35 \| Line 35
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).
38	>	* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
39		* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40		* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41		*/
#	Line 92 \| Line 92 \| namespace OpenMD {
92		}
93
94		fqConstraints_ = new FluctuatingChargeConstraints(info_);
95	<	FluctuatingChargeObjectiveFunction flucQobjf(info_, forceMan_, fqConstraints_);
95	>	FluctuatingChargeObjectiveFunction flucQobjf(info_, forceMan_,
96	>	fqConstraints_);
97	>
98		DynamicVector<RealType> initCoords = flucQobjf.setInitialCoords();
99	<	Problem problem(flucQobjf, (new NoConstraint()), (new NoStatus()), initCoords);
99	>	Problem problem(flucQobjf, (new NoConstraint()), (new NoStatus()),
100	>	initCoords);
101	>
102		EndCriteria endCriteria(1000, 100, 1e-5, 1e-5, 1e-5);
103	+
104		OptimizationMethod* minim = OptimizationFactory::getInstance()->createOptimization("SD", info_);
105
106	<	DumpStatusFunction dsf(info_); // we want a dump file written every iteration
106	>	DumpStatusFunction dsf(info_); // we want a dump file written
107	>	// every iteration
108
109		minim->minimize(problem, endCriteria);
110		}

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