Kernel_GWP.h

Go to the documentation of this file.

#include "kids/Kernel.h"
#include "kids/Kernel_Elec.h"
 
namespace PROJECT_NS {
 
class Kernel_GWP final : public Kernel {
   public:
    virtual const std::string getName();
 
    virtual int getType() const;
 
    Kernel_GWP(std::shared_ptr<Kernel> kmodel, std::shared_ptr<Kernel> krepr, std::shared_ptr<Kernel> kforce)
        : _kmodel{kmodel}, _krepr{krepr}, _kforce{kforce} {
        appendChild(std::shared_ptr<Kernel_Elec>(new Kernel_Elec()));  //
    }
 
    static int calc_Ekin(kids_real* Ekin,  // [P]
                         kids_real* p,     // [P,N]
                         kids_real* m,     // [P,N]
                         int P, int N);
 
    static int calc_Snuc(kids_complex* S,      // [P,P]
                         kids_real*    x1,     // [P,N]
                         kids_real*    p1,     // [P,N]
                         kids_real*    m1,     // [P,N]
                         kids_real*    g1,     // [P]
                         kids_real*    x2,     // [P,N]
                         kids_real*    p2,     // [P,N]
                         kids_real*    m2,     // [P,N]
                         kids_real*    g2,     // [P]
                         kids_real*    alpha,  // [N]
                         int P, int N);
 
    static int calc_Sele(kids_complex* S,      // [P,P]
                         kids_complex* c1,     // [P,F]
                         kids_complex* c2,     // [P,F]
                         kids_real     xi,     //
                         kids_real     gamma,  //
                         int P, int F);
 
    static int calc_dtlnSnuc(kids_complex* dtlnSnuc,  // [P,P]
                             kids_real*    x,         // [P,N]
                             kids_real*    p,         // [P,N]
                             kids_real*    m,         // [P,N]
                             kids_real*    f,         // [P,N]
                             kids_real*    alpha,     // [N]
                             kids_real*    Ekin,      // [P]
                             int P, int N);
 
    static int calc_dtSele(kids_complex* dtlnSele,  // [P,P]
                           kids_complex* Sele,      // [P,P]
                           kids_complex* c,         // [P,F]
                           kids_complex* H,         // [P,F,F]
                           kids_real*    vpes,      // [P]
                           int P, int F);
 
    static int calc_invS(kids_complex* invS, kids_complex* S, int P);
 
    static double calc_density(kids_complex* rhored,  // [F,F]
                               kids_complex* Acoeff,  // [P]
                               kids_complex* Snuc,    // [P,P]
                               kids_complex* c,       // [P,F]
                               kids_real xi, kids_real gamma, int Pu, int P, int F);
 
    static int calc_Hbasis(kids_complex* Hbasis,  // [P,P]
                           kids_real*    vpes,    // [P]
                           kids_real*    grad,    // [P,N]
                           kids_real*    V,       // [P,F,F]
                           kids_real*    dV,      // [P,N,F,F]
                           kids_real*    x,       // [P,N]
                           kids_real*    p,       // [P,N]
                           kids_real*    m,       // [P,N]
                           kids_real*    alpha,   // [N]
                           kids_complex* Sele,    // [P,P]
                           kids_complex* c,       // [P,F]
                           int P, int N, int F    // Dimensions
    );
 
    static int calc_Hbasis_adia(kids_complex* Hbasis,  // [P,P]
                                kids_real*    E,       // [P,F]
                                kids_real*    dE,      // [P,N,F,F]
                                kids_real*    x,       // [P,N]
                                kids_real*    p,       // [P,N]
                                kids_real*    m,       // [P,N]
                                kids_real*    alpha,   // [N]
                                kids_complex* c,       // [P,F]
                                int P, int N, int F    // Dimensions
    );
 
   private:
    int impl_type;
    int samp_type;
    int aset_type;
 
    std::shared_ptr<Kernel> _kmodel;  // prepare for initial sampling
    std::shared_ptr<Kernel> _krepr;   // prepare for representation calculation
    std::shared_ptr<Kernel> _kforce;  // prepare for force calculation
 
    kids_real  break_thres;
    int        time_displace_step;
    kids_real  dt;
    kids_real  xi, gamma;              // for mapping kernel
    kids_real  alpha0, width_scaling;  // for initial width
    kids_real *x, *p, *m, *f, *g;
    kids_real* alpha;
    kids_real* Ekin;
    kids_real *ve, *veF;
 
    kids_real *   vpes, *grad;
    kids_real *   V, *dV, *E, *dE, *T;
    kids_complex *c, *Udt, *H;
 
    kids_complex *Snuc, *Sele, *S, *invS;
    kids_real *   L1, *L2;
    kids_complex *S1, *S1h, *invS1h, *R1;
    kids_complex *S2, *S2h, *invS2h, *R2;
    kids_complex* Sx;
    kids_complex *dtlnSnuc, *dtSele;
 
 
    kids_complex* Hbasis;
    kids_complex* Hcoeff;
    kids_complex *Acoeff, *dtAcoeff;
    kids_real*    L;
    kids_complex *R, *UXdt, *UYdt, *Xcoeff;  // help for Acoeff
    kids_complex* rhored;
    kids_complex* rhored2;
    kids_complex* rhored3;
 
 
    kids_real*    MatR_PP;
    kids_complex* MatC_PP;
    kids_complex* I_PP;
    kids_complex* fun_diag_P;
    kids_complex* fun_diag_F;
    kids_complex* Ubranch;
 
    kids_real *   x_last, *p_last, *grad_last, *dV_last, *g_last;
    kids_complex* c_last;
 
    // bool* pf_cross;
    int        P_used, P_used0;
    kids_real* P_used_ptr;
    int        max_clone;
    int*       clone_account;
    kids_real* norm_ptr;
 
    void setInputParam_impl(std::shared_ptr<Param>& PM);
 
    void setInputDataSet_impl(std::shared_ptr<DataSet>& DS);
 
    Status& initializeKernel_impl(Status& stat);
 
    Status& executeKernel_impl(Status& stat);
 
    Status& impl_0(Status& stat);
    Status& impl_1(Status& stat);
    int     cloning();
    int     death() { return 0; }
};
 
};  // namespace PROJECT_NS