FluctuatingChargeNVT.hpp

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 * [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 INTEGRATORS_FLUCTUATINGCHARGENVT_HPP
#define INTEGRATORS_FLUCTUATINGCHARGENVT_HPP
 
#include "brains/Thermo.hpp"
#include "flucq/FluctuatingChargePropagator.hpp"
 
namespace OpenMD {
 
  class FluctuatingChargeNVT : public FluctuatingChargePropagator {
  public:
    FluctuatingChargeNVT(SimInfo* info);
 
    int getMaxIterationNumber() { return maxIterNum_; }
 
    void setMaxIterationNumber(int maxIter) { maxIterNum_ = maxIter; }
 
    RealType getTauThermostat() { return tauThermostat_; }
 
    void setTauThermostat(RealType tt) { tauThermostat_ = tt; }
 
    RealType getTargetTemp() { return targetTemp_; }
 
    void setTargetTemp(RealType tt) { targetTemp_ = tt; }
 
    RealType getChiTolerance() { return chiTolerance_; }
 
    void setChiTolerance(RealType tol) { chiTolerance_ = tol; }
 
  private:
    virtual void initialize();
    virtual void moveA();
    virtual void moveB();
    virtual RealType calcConservedQuantity();
    virtual void updateSizes();
    virtual void resetPropagator();
 
    std::vector<RealType> oldVel_;
    int maxIterNum_;
    RealType targetTemp_;
    RealType tauThermostat_;
    RealType chiTolerance_;
    RealType dt2_;
    RealType dt_;
 
    Snapshot* snap {nullptr};
    Thermo thermo;
  };
}  // namespace OpenMD
 
#endif