ylm.h

Go to the documentation of this file.

#ifndef YLM_H
#define YLM_H
 
#include <vector>
 
#include "vector3.h"
 
namespace ModuleBase
{
 
class Ylm
{
    public:
    Ylm(){};
    ~Ylm(){};
 
    static int nlm;
 
 
    static void get_ylm_real( 
            const int &Lmax , 
            const ModuleBase::Vector3<double> &vec, 
            double ylmr[]);
 
    static void get_ylm_real( 
            const int &Lmax , 
            const ModuleBase::Vector3<double> &vec, 
            double ylmr[],
            double dylmdr[][3]);
 
    static void rlylm(
            const int& Lmax, 
            const double& x,
            const double& y,
            const double& z,
            double rly[]);
 
    static void rlylm(
            const int& Lmax, 
            const double& x,
            const double& y,
            const double& z,
            double rly[],
            double grly[][3]);
 
    static void sph_harm(
            const int& Lmax,
            const double& xdr,
            const double& ydr,
            const double& zdr,
            std::vector<double> &rly);
    
    static void rl_sph_harm(
            const int& Lmax,
            const double& x,
            const double& y,
            const double& z,
            std::vector<double>& rly);
    
    static void grad_rl_sph_harm(
            const int& Lmax,
            const double& x,
            const double& y,
            const double& z,
            double* rly,
            double** grly);
 
    static void hes_rl_sph_harm(
            const int& Lmax,
            const double& x,
            const double& y,
            const double& z,
            std::vector<std::vector<double>>& hrly);
 
    //calculate the coefficient of Ylm, ylmcoef.        
    static void set_coefficients ();
    static std::vector<double> ylmcoef;
    
    //static void test();
    //static void test1();
    //static void test2();
    
    //set the first n elements of u to be 0.0
    static void ZEROS(double u[], const int& n);
 
    private:
    static long double Fact(const int n);
    static int Semi_Fact(const int n); 
    static double sgn(const double x);
};
 
}
 
#endif