Kernel_Representation.h

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#ifndef Kernel_Representation_H
#define Kernel_Representation_H
 
#include "kids/Kernel.h"
#include "kids/Policy.h"
 
namespace PROJECT_NS {
 
DEFINE_POLICY(RepresentationPolicy,
              Diabatic,   // diabatic representation
              Adiabatic,  // adiabtic representation
              Force,      // @developing in future
              Density     // @developing in future
);
 
DEFINE_POLICY(SpacePolicy,
              H,  // Hilbert space
              L   // Liouvillian space
);
 
class Kernel_Representation final : public Kernel {
   public:
    static RepresentationPolicy::_type representation_type;  
    static RepresentationPolicy::_type inp_repr_type;        
    static RepresentationPolicy::_type ele_repr_type;        
    static RepresentationPolicy::_type nuc_repr_type;        
    static RepresentationPolicy::_type tcf_repr_type;        
    static bool                        onthefly;             
 
    virtual const std::string getName();
 
    virtual int getType() const;
 
    static int transform(kids_complex* A, kids_real* T, int fdim,  //
                         RepresentationPolicy::_type from, RepresentationPolicy::_type to, SpacePolicy::_type Stype);
 
   private:
    bool do_refer;
    bool phase_correction;
    bool basis_switch;
 
    double *             V, *dV, *ddV;
    double *             E, *T, *Told, *dE, *ddE;
    double*              L;
    std::complex<double>*R, *dL, *ddL;
    std::complex<double>*H, *dH, *ddH;
 
    double* E_copy;
 
    double *      x, *p, *m;
    int*          occ_nuc;
    kids_complex* rho_ele;
    double *      ve, *vedE, *TtTold;
 
    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  // Kernel_Representation_H