FluctuatingChargeParameters.hpp

/*
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 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
 * research, please cite the appropriate papers when you publish your
 * work.  Good starting points are:
 *
 * [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
 * [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
 * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
 * [4] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 * [5] Kuang & Gezelter, Mol. Phys., 110, 691-701 (2012).
 * [6] Lamichhane, Gezelter & Newman, J. Chem. Phys. 141, 134109 (2014).
 * [7] Lamichhane, Newman & Gezelter, J. Chem. Phys. 141, 134110 (2014).
 * [8] Bhattarai, Newman & Gezelter, Phys. Rev. B 99, 094106 (2019).
 */
 
#ifndef FLUCQ_FLUCTUATINGCHARGEPARAMETERS_HPP
#define FLUCQ_FLUCTUATINGCHARGEPARAMETERS_HPP
 
#include "types/DataHolder.hpp"
 
namespace OpenMD {
  class FluctuatingChargeParameters : public DataHolder {
    DeclareParameter(Propagator, std::string);
    DeclareParameter(DoInitialOptimization, bool);
    DeclareParameter(ChargeOptimizationMethod, std::string);
    DeclareParameter(Friction, RealType);
    DeclareParameter(Tolerance, RealType);
    DeclareParameter(MaxIterations, int);
    DeclareParameter(TargetTemp, RealType);
    DeclareParameter(TauThermostat, RealType);
    DeclareParameter(DragCoefficient, RealType);
    DeclareParameter(ConstrainRegions, bool);
    DeclareParameter(InitialStepSize, RealType);
 
  public:
    FluctuatingChargeParameters();
    virtual void validate();
  };
}  // namespace OpenMD
 
#endif