FluctuatingChargeForces.hpp

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 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
 * research, please cite the following paper when you publish your work:
 *
 * [1] Drisko et al., J. Open Source Softw. 9, 7004 (2024).
 *
 * Good starting points for code and simulation methodology are:
 *
 * [2] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
 * [3] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
 * [4] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
 * [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 * [6] Kuang & Gezelter, Mol. Phys., 110, 691-701 (2012).
 * [7] Lamichhane, Gezelter & Newman, J. Chem. Phys. 141, 134109 (2014).
 * [8] Bhattarai, Newman & Gezelter, Phys. Rev. B 99, 094106 (2019).
 * [9] Drisko & Gezelter, J. Chem. Theory Comput. 20, 4986-4997 (2024).
 */
 
#ifndef INTEGRATORS_FLUCTUATINGCHARGEFORCES_HPP
#define INTEGRATORS_FLUCTUATINGCHARGEFORCES_HPP
 
#include "brains/SimInfo.hpp"
#include "math/Polynomial.hpp"
 
using namespace std;
namespace OpenMD {
 
  struct FluctuatingChargeAtomData {
    RealType hardness;
    RealType electronegativity;
    int slaterN;
    RealType slaterZeta;
    RealType curvature;
    DoublePolynomial vself_;
  };
 
  class FluctuatingChargeForces {
  public:
    FluctuatingChargeForces(SimInfo* info);
    void setForceField(ForceField* ff) { forceField_ = ff; };
    void setSimulatedAtomTypes(AtomTypeSet& simtypes) { simTypes_ = simtypes; };
    void getSelfInteraction(int atid, RealType charge, RealType& potential,
                            RealType& force);
    void addType(AtomType* atomType);
 
  protected:
    void initialize();
    SimInfo* info_ {nullptr};
    ForceField* forceField_;
    AtomTypeSet simTypes_;
 
    FluctuatingChargeAtomData data;
 
    set<int>
        FQtypes; /**< The set of AtomType idents that are fluctuating types */
    vector<int>
        FQtids; /**< The mapping from AtomType ident -> fluctuating ident */
    vector<FluctuatingChargeAtomData>
        FQMap; /**< data about fluctuating types */
 
    bool initialized_;
  };
}  // namespace OpenMD
 
#endif