FluctuatingChargeAdapter.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 TYPES_FLUCTUATINGCHARGEADAPTER_HPP
#define TYPES_FLUCTUATINGCHARGEADAPTER_HPP
 
#include "math/Polynomial.hpp"
#include "types/AtomType.hpp"
#include "utils/GenericData.hpp"
 
using namespace std;
namespace OpenMD {
 
  string const FQtypeID = "FlucQ";
 
  struct FluctuatingAtypeParameters {
    RealType chargeMass;
    bool isMetallic;
    bool usesSlaterIntramolecular;
    RealType nValence; /** number of valence electrons in neutral atom */
    RealType nMobile;  /** number of "mobile" electrons */
    RealType electronegativity; /** (relative) electronegativity */
    RealType hardness;          /** diagonal "Coulomb" Jii */
    int slaterN;            /** principal quantum number for Slater orbitals */
    RealType slaterZeta;    /** off-diagonal Slater exponent */
    DoublePolynomial vself; /** Polynomial representation of self potential */
  };
  using FluctuatingAtypeData = SimpleTypeData<FluctuatingAtypeParameters>;
 
  class FluctuatingChargeAdapter {
  public:
    FluctuatingChargeAdapter(AtomType* AT) { at_ = AT; };
 
    // to support fluc-q (Hardness)
    void makeFluctuatingCharge(RealType chargeMass, RealType electronegativity,
                               RealType hardness, int slaterN,
                               RealType slaterZeta);
    // old style to support EAMPoly
    void makeFluctuatingCharge(RealType chargeMass, RealType nValence,
                               DoublePolynomial vs);
 
    // new style to support Dream2
    void makeFluctuatingCharge(RealType chargeMass, RealType nValence,
                               RealType nMobile, DoublePolynomial vs);
 
    bool isFluctuatingCharge();
    bool isMetallic();
    bool hasMultipleMinima();
    bool usesSlaterIntramolecular();
    RealType getChargeMass();
    RealType getElectronegativity();
    RealType getHardness();
    int getSlaterN();
    RealType getNValence();
    RealType getNMobile();
    RealType getSlaterZeta();
    DoublePolynomial getSelfPolynomial();
 
  private:
    AtomType* at_;
    FluctuatingAtypeParameters getFluctuatingChargeParam();
  };
}  // namespace OpenMD
 
#endif