Model_SystemBath.h

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#ifndef SystemBath_H
#define SystemBath_H
 
#include "kids/Kernel.h"
#include "kids/Model_Bath.h"
#include "kids/Policy.h"
 
namespace PROJECT_NS {
 
DEFINE_POLICY(SystemPolicy,  //
              SB,            //
              FMO,           //
              SF3a,          //
              SF3b,          //
              SF3c,          //
              SF5a,          //
              SF5b,          //
              FCP,           //
              AGG,           //
              CYC,           //
              Read);         //
 
DEFINE_POLICY(CouplingPolicy,  //
              SB,              //
              SE,              //
              Read);           //
 
DEFINE_POLICY(NSampPolicy,
              Wigner,     //
              Classical,  //
              QCT);
 
class Model_SystemBath final : public Kernel {
   public:
    virtual const std::string getName();
 
    virtual int getType() const;
 
    Model_SystemBath() {
        appendChild(std::shared_ptr<Model_Bath>(new Model_Bath()));  //
    }
 
   private:
    // parameters
    int nbath;  // no. of bath
    int Nb;     // discrete no.
    int L;      // no. of nonzero variables in each Q
 
    // system & coupling
    kids_real* Hsys; /* Hamiltonian for system part */
    kids_real* Q;    /* system part in interaction with different bath  [size: NvalinQ * nbath * FF] */
    kids_real* CL;   
    kids_real* QL;   
    kids_real* Xnj;  
 
    // bath
    kids_real* omegas;  
    kids_real* coeffs;  
    kids_real* x_sigma;
    kids_real* p_sigma;
 
    // integrator
    kids_real *x, *p, *m;
 
    // model
    kids_real* mass;
    kids_real *vpes, *grad, *hess;
    kids_real *V, *dV, *ddV;
 
    // options
    SystemPolicy::_type   system_type;
    BathPolicy::_type     bath_type;
    CouplingPolicy::_type coupling_type;
    NSampPolicy::_type    nsamp_type;
 
    virtual void    setInputParam_impl(std::shared_ptr<Param>& PM);
    virtual void    setInputDataSet_impl(std::shared_ptr<DataSet>& DS);
    virtual Status& initializeKernel_impl(Status& stat);
    virtual Status& executeKernel_impl(Status& stat);
};
 
};  // namespace PROJECT_NS
 
#endif  // SystemBath_H