numerical_descriptor.h

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//==========================================================
// AUTHOR : mohan
// DATE : 2021-01-04
//==========================================================
#ifndef NUMERICAL_DESCRIPTOR_H
#define NUMERICAL_DESCRIPTOR_H
#include "../source_base/global_function.h"
#include "../source_base/global_variable.h"
#include "../source_base/intarray.h"
#include "../source_base/complexmatrix.h"
#include "bessel_basis.h"
#include "source_psi/psi.h"
//==========================================================
// CLASS :
// NAME :  Numerical_Descriptor 
//==========================================================
class Numerical_Descriptor
{
    public:
    Numerical_Descriptor();
    ~Numerical_Descriptor();
 
    void output_descriptor(const UnitCell& ucell, const psi::Psi<std::complex<double>> &psi, const int &lmax_in, const double &rcut_in, const double &tol_in, const int nks); // mohan added 2021-01-03
 
    private:
 
    bool init_label;
 
    int lmax; // lmax for descriptor
    int nmax; // nmax for descriptor
    int nlocal; // total number of atomic orbitals
 
    Bessel_Basis bessel_basis;
 
    ModuleBase::IntArray *mu_index;
    void init_mu_index(const UnitCell& ucell);//mohan added 2021-01-03
 
    // void jlq3d_overlap(ModuleBase::realArray &overlap_Q1, ModuleBase::realArray &overlap_Q2,
    //  const int &ik_ibz, const int &ik, const int &np, const psi::Psi<std::complex<double>> &psi);
 
    // void generate_descriptor(ModuleBase::realArray &overlap_Q1, ModuleBase::realArray &overlap_Q2, 
    //  const int &it, const int &ia, double *d, const int &nd);
 
};
 
#endif