Kernel_Elec_NAD.h

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#ifndef Kernel_Elec_NAD_H
#define Kernel_Elec_NAD_H
 
#include "kids/Kernel.h"
#include "kids/Kernel_Elec.h"
#include "kids/Policy.h"
 
namespace PROJECT_NS {
 
DEFINE_POLICY(NADPolicy,
              EHR,    // Ehrenfest Dynamics
              BOSH,   // BO dynamics & hopping according to W(\rho)
              CVSH,   // CV dynamics & hopping acoording to W(\rho)
              BOSD,   // BO dynamics & smoothing acoording to W(\rho)
              CVSD);  // CV dynamics & smoothing acoording to W(\rho)
 
class Kernel_Elec_NAD final : public Kernel {
   public:
    virtual const std::string getName();
 
    virtual int getType() const;
 
    Kernel_Elec_NAD(double scale = 1.0e0) : Kernel(), scale{scale} {
        appendChild(std::shared_ptr<Kernel_Elec>(new Kernel_Elec()));  //
    }
 
   private:
    NADPolicy::_type cmsh_type;
 
    kids_real gamma1, gamma2, xi1, xi2;
    bool      use_focus = false;
    bool      use_cv    = true;   // adapt cv in rho_nuc
    bool      use_wmm   = false;  // in this case, gamma1 will be used as delta in wMM
    bool      use_fall  = false;
    bool      use_gdtwa = false;
    bool      use_sum   = false;
 
    bool cread_from_ds        = false;
    bool disable_inner_switch = false;
 
    bool reflect = true;  // treatment in hopping
    int  hopping_type1;
    int  hopping_type2;
 
    bool dynamic_alpha;
 
    double        scale;
    double        dt;
    kids_real     alpha0;
    kids_real*    alpha;
    kids_real*    p;
    kids_real*    m;
    kids_real*    fadd;
    kids_real*    ftmp;
    kids_real*    direction;
    kids_real *   vpes, *V, *E, *dE, *T;
    kids_real*    Epot;
    kids_complex* H;
    kids_complex* wrho;
    kids_real*    sqcw;
    kids_real *   sqcIA, *sqcID;
 
    kids_bint* at_samplingstep_finally_ptr;
 
    //
    bool use_sqc;
    int  sqc_init;
    bool only_adjust;
    bool check_cxs;
 
    bool use_fssh;
    bool use_strange_win;
 
    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_Elec_NAD_H