ORB_nonlocal_lm.h

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#ifndef NUMERICAL_NONLOCAL_LM
#define NUMERICAL_NONLOCAL_LM
 
#include <string>
 
class Numerical_Nonlocal_Lm
{
 
    public:
 
    double* beta_uniform;
    double* dbeta_uniform;
    int nr_uniform;
    double dr_uniform;
 
    public:
 
    Numerical_Nonlocal_Lm();
    ~Numerical_Nonlocal_Lm();   
 
    const int& getL() const { return this->angular_momentum_l; }
    const int& getType() const { return this->index_atom_type; }
    const double& getRcut() const { return this->rcut; }
 
    const int& getNr() const { return this->nr; }
    const double* getRadial() const { return this->r_radial; }
    const double& getRadial(const int &ir) const { return this->r_radial[ir]; }
    const double* getBeta_r() const { return this->beta_r; }
    const double& getBeta_r(const int &ir) const { return this->beta_r[ir]; }
 
    const double& getDk()const { return this->dk; }
    const double* getKpoint()const { return this->k_radial; }
    const double& getKpoint(const int &ik) const { return this->k_radial[ik]; }
    const double* getBeta_k() const { return this->beta_k; }
    const double& getBeta_k(const int &ik) const { return this->beta_k[ik]; }
 
    const int& getNk() const { return nk; }
    const double& getDruniform() const { return dr_uniform; }
    
    // enables deep copy
    Numerical_Nonlocal_Lm& operator= (const Numerical_Nonlocal_Lm& nol );
 
    void set_NL_proj(
        const std::string &label,
        const int &index_atom_type_in,
        const int &angular_momentum_l_in,
        const int &nr_in,
        const double *rab_in,
        const double *r_radial_in,
        const double *beta_r_in,
        const int &nk_in,
        const double &dk_in,
        const double &dr_uniform_in);
 
    void plot(const int &my_rank)const;
 
    private:
 
    void freemem(void);
    void renew(void);
    //void extra_uniform(const double &dr_uniform);
    void get_kradial(void);
 
    std::string label;
    int index_atom_type;
    int angular_momentum_l;
    int index_proj;
 
    int nr;
    int nk;
 
    double rcut;
    double kcut;
    double dk;
 
    double* r_radial; //points of r
    double* k_radial;
 
    double* rab;
    double* beta_r; // |beta(r) * r>
    double* beta_k;
};
 
#endif