atom_pseudo.h

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#ifndef ATOM_PSEUDO_H
#define ATOM_PSEUDO_H
 
#include "source_base/vector3.h"
#include "source_base/complexarray.h"
#include "source_base/complexmatrix.h"
#include "pseudo.h"
 
 
class Atom_pseudo : public pseudo
{
public:
 
    Atom_pseudo();
    ~Atom_pseudo();
 
    // mohan add 2021-05-07
    ModuleBase::ComplexArray d_so; //(:,:,:), spin-orbit case
    ModuleBase::matrix d_real; //(:,:), non-spin-orbit case
    int nproj;
    int nproj_soc; // dimension of D_ij^so
    std::vector<int> non_zero_count_soc = {0, 0, 0, 0};
    std::vector<std::vector<int>> index1_soc = {{}, {}, {}, {}};
    std::vector<std::vector<int>> index2_soc = {{}, {}, {}, {}};
 
    void set_d_so( // mohan add 2021-05-07
        ModuleBase::ComplexMatrix &d_so_in,
        const int &nproj_in,
        const int &nproj_in_so,
        const bool has_so);
 
 
    inline void get_d(const int& is, const int& p1, const int& p2, const std::complex<double>*& tmp_d)
    {
        tmp_d = &this->d_so(is, p1, p2);
        return;
    }
    inline void get_d(const int& is, const int& p1, const int& p2, const double*& tmp_d)
    {
        tmp_d = &this->d_real(p1, p2);
        return;
    }
    
 
#ifdef __MPI
    void bcast_atom_pseudo(void); // for upf201
#endif
 
};
 
#endif