hascattermod.h

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#ifndef HASCATTERMOD_H
#define HASCATTERMOD_H

#include "hastl.h"
#include "command.h"
#include "hacompmod.h"

class HaNonLocField3D;


class HaScatterMod : public HaCompMod
{
public:
        HaScatterMod(HaMolSet* new_phost_mset = NULL);
        virtual ~HaScatterMod();

        void SetStdParams();

        int FindGridHamEigVec(int num_vec); // find lowest num_vec 
                               // eigen values of the grid hamiltonian matrix
        
        int CalcPseudoPotGrid();
        int CalcPseudoPotAO();
        double GetPsPGridElem(  int nr_1, int nc_1, int nl_1, 
                                                  int nr_2, int nc_2, int nl_2); 
        double  GetPsP_xyz(double x1, double y1, double z1,
                                                 double x2, double y2, double z2);
        double GetPsP_Gauss_xyz(double x1, double y1, double z1,
                                                    double x2, double y2, double z2);

        double GetKinEne_Gauss_xyz(double x1, double y1, double z1,
                                                    double x2, double y2, double z2);

        int SetCoreHamOnGrid();

        HaNonLocField3D* pot_grid;
        double psp_thresh_val; // Threshold value for the matrix elements of the 
                               // pseudopotential below which this element is discarded
        double pt_exp;         // Exponent for the gaussian basis function located on the grid (bohr^-2)
        int calc_kin_ene_flag; // calculate kinetic energy instead of pseudopotential  
        HaString psp_fname;
        
protected:
        HaMat_double pseudo_pot_ao;     // matrix of the pseudo potential 
                                    // in the Gaussian Atomic basis set
};

#endif // end if !defined(HASCATTERMOD_H) 

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