OpenMD 3.0
Molecular Dynamics in the Open
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MinimizerParameters.hpp
1/*
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32 * research, please cite the appropriate papers when you publish your
33 * work. Good starting points are:
34 *
35 * [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
36 * [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
37 * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
38 * [4] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
39 * [5] Kuang & Gezelter, Mol. Phys., 110, 691-701 (2012).
40 * [6] Lamichhane, Gezelter & Newman, J. Chem. Phys. 141, 134109 (2014).
41 * [7] Lamichhane, Newman & Gezelter, J. Chem. Phys. 141, 134110 (2014).
42 * [8] Bhattarai, Newman & Gezelter, Phys. Rev. B 99, 094106 (2019).
43 */
44
45#ifndef OPTIMIZATION_MINIMIZERPARAMTERS_HPP
46#define OPTIMIZATION_MINIMIZERPARAMTERS_HPP
47
48#include "types/DataHolder.hpp"
49
50namespace OpenMD {
52 DeclareParameter(UseMinimizer, bool);
53 DeclareParameter(Method, std::string);
54 DeclareParameter(MaxIterations, int);
55 DeclareParameter(MaxStationaryStateIterations, int);
56 DeclareParameter(RootEpsilon, RealType);
57 DeclareParameter(FunctionEpsilon, RealType);
58 DeclareParameter(GradientNormEpsilon, RealType);
59 DeclareParameter(InitialStepSize, RealType);
60
61 public:
63 virtual ~MinimizerParameters();
64 virtual void validate();
65 };
66} // namespace OpenMD
67
68#endif
This basic Periodic Table class was originally taken from the data.cpp file in OpenBabel.