ORB_atomic.h

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#ifndef NUMERICAL_ORBITAL_H
#define NUMERICAL_ORBITAL_H
 
#include <string>
 
#include "source_base/intarray.h"
#include "source_base/vector3.h"
#include "ORB_atomic_lm.h"
 
class Numerical_Orbital_AtomRelation
{
public:
    //==========================================================
    // It's about two atoms relations, thread-safe interface
    //==========================================================
    double distance; 
    ModuleBase::Vector3<double> R1;
    ModuleBase::Vector3<double> R2; //three-dimesion-coordinate of R
    ModuleBase::Vector3<double> dR; // R1-R2
 
    double& get_distance()
    { 
        if(distance < 0.0) ModuleBase::WARNING_QUIT("NUMERICAL_ORBITAL","distance should be above zero!"); 
        return distance; 
    }
    
    double getX() { return R2.x - R1.x ; }
    double getY() { return R2.y - R1.y ; }
    double getZ() { return R2.z - R1.z ; }
    ModuleBase::Vector3<double>& getR1() { return R1; }
    ModuleBase::Vector3<double>& getR2() { return R2; }
    ModuleBase::Vector3<double>& getdR() { return dR; }
 
    void set_position(const ModuleBase::Vector3<double> &R1_in, const ModuleBase::Vector3<double> &R2_in) 
    {
        R1 = R1_in;
        R2 = R2_in;
        dR = R1-R2;
        distance = dR.norm();
    }
};
 
class Numerical_Orbital
{
    friend class LCAO_Orbitals;
 
public:
 
    Numerical_Orbital();
    ~Numerical_Orbital();
 
    const int& getLmax() const { return this->lmax; }
    const double& getRcut () const {return this->rcut; }
    const int& getType() const { return this->type; }
    const int& getTotal_nchi() const { return this->total_nchi; }
    const int& getNchi(const int l) const { return this->nchi[l]; }
    const std::string& getLabel() const { return this->label; }
    
    const inline Numerical_Orbital_Lm& PhiLN( const int &L, const int &N)const
    {   
        return this->phiLN[ this->find_chi(L, N) ];
    }
    
    static double& get_distance()
    {
        return NOAR.get_distance(); 
    }
    
    static double getX() { return NOAR.getX() ; }
    static double getY() { return NOAR.getY() ; }
    static double getZ() { return NOAR.getZ() ; }
    static ModuleBase::Vector3<double>& getR1() { return NOAR.getR1(); }
    static ModuleBase::Vector3<double>& getR2() { return NOAR.getR2(); }
    static ModuleBase::Vector3<double>& getdR() { return NOAR.getdR(); }
 
    void set_orbital_info(
            const int& type_in,
            const std::string& label_in,
            const int& lmax_in,
            const int* nchi_in,
            const int& total_nchi);
 
    static void set_position(const ModuleBase::Vector3<double> &R1_in, const ModuleBase::Vector3<double> &R2_in) 
    {
        NOAR.set_position(R1_in, R2_in);
    }
 
    std::vector<Numerical_Orbital_Lm>& chi() { return this->phiLN; }
                
private:
    
    //==========================================================
    // MEMBER FUNCTION :
    // NAME : label (atom type)
    // NAME : lmax( max value of L angular momentum) 
    // NAME : nchi( number of chi for each L)
    // NAME : total_nchi(total chi for this type of atom, total number of NAOs)
    // NAME : max_nchi( max chi for certain L)
    // NAME : find_chi(lmax+1, max_nchi).
    //===========================================================
    std::string label;
    
    int type;
    int lmax;
    std::vector<int> nchi;
    int total_nchi;
    int max_nchi;
    ModuleBase::IntArray find_chi;
    double rcut;
 
    std::vector<Numerical_Orbital_Lm> phiLN;// length: total_nchi (only store radial function )
 
    //==========================================================
    // Keep the old interface
    //==========================================================
    static Numerical_Orbital_AtomRelation NOAR;
};
 
#endif