PotentialEnergyObjectiveFunction.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 OPTIMIZATION_POTENTIALENERGYOBJECTIVEFUNCTION_HPP
#define OPTIMIZATION_POTENTIALENERGYOBJECTIVEFUNCTION_HPP
 
#include "brains/ForceManager.hpp"
#include "brains/Thermo.hpp"
#include "constraints/Shake.hpp"
#include "flucq/FluctuatingChargeConstraints.hpp"
#include "optimization/ObjectiveFunction.hpp"
 
using namespace QuantLib;
namespace OpenMD {
  class PotentialEnergyObjectiveFunction : public ObjectiveFunction {
  public:
    PotentialEnergyObjectiveFunction(SimInfo* info, ForceManager* forceMan);
    ~PotentialEnergyObjectiveFunction();
    RealType value(const DynamicVector<RealType>& x);
    void gradient(DynamicVector<RealType>& grad,
                  const DynamicVector<RealType>& x);
    RealType valueAndGradient(DynamicVector<RealType>& grad,
                              const DynamicVector<RealType>& x);
 
    DynamicVector<RealType> setInitialCoords();
 
  private:
    // transform minimization coordinates into cartesian and
    // rotational coordinates
    void setCoor(const DynamicVector<RealType>& x) const;
    // transform cartesian and rotational coordinates into minimization
    // coordinates
    void getGrad(DynamicVector<RealType>& grad);
 
    SimInfo* info_ {nullptr};
    ForceManager* forceMan_;
    Shake* shake_;
    FluctuatingChargeConstraints* fqConstraints_;
    Thermo thermo;
    bool hasFlucQ_;
    int ndf_;
 
#ifdef IS_MPI
    int nproc_;
    int myrank_;
    std::vector<int> displacements_;
#endif
  };
}  // namespace OpenMD
 
#endif