structure_factor.h

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#ifndef STRUCTURE_FACTOR_H 
#define STRUCTURE_FACTOR_H
 
#include "source_base/complexmatrix.h"
#include "source_basis/module_pw/pw_basis_k.h"
#include "source_cell/unitcell.h"
#include "source_pw/module_pwdft/parallel_grid.h"
#include "source_psi/psi.h"
 
class Structure_Factor
{
 
public:
    Structure_Factor();
    ~Structure_Factor();
    void set(const ModulePW::PW_Basis* rho_basis_in, const int& nbspline_in);
 
    //===============================================
    // Part 4: G vectors in reciprocal FFT box
    //===============================================
  public:
    int nbspline=0;
 
    // structure factor (ntype, ngmc)
    ModuleBase::ComplexMatrix strucFac;
 
    void setup(const UnitCell* Ucell,
            const Parallel_Grid& pgrid,
            const ModulePW::PW_Basis* rho_basis); // Calculate structure factors
 
    void bspline_sf(
        const int,
        const UnitCell* Ucell,
        const Parallel_Grid& pgrid,
        const ModulePW::PW_Basis* rho_basis); 
 
    void bsplinecoef(std::complex<double> *b1, std::complex<double> *b2, std::complex<double> *b3, 
                    const int nx, const int ny, const int nz, const int norder);
 
 
public:
    // phase of e^{-iG*tau_s}
    ModuleBase::ComplexMatrix eigts1; // dimension: [Ucell->nat, 2*this->ncx + 1] 
    ModuleBase::ComplexMatrix eigts2; // dimension: [Ucell->nat, 2*this->ncy + 1] 
    ModuleBase::ComplexMatrix eigts3; // dimension: [Ucell->nat, 2*this->ncz + 1]
 
    template <typename FPTYPE> std::complex<FPTYPE> * get_eigts1_data() const;
    template <typename FPTYPE> std::complex<FPTYPE> * get_eigts2_data() const;
    template <typename FPTYPE> std::complex<FPTYPE> * get_eigts3_data() const;
 
  public:
    // sf with k points
    std::complex<double>* get_sk(const int ik, const int it, const int ia, const ModulePW::PW_Basis_K* wfc_basis) const;
    template <typename FPTYPE, typename Device>
 
    void get_sk(Device* ctx, const int ik, const ModulePW::PW_Basis_K* wfc_basis, std::complex<FPTYPE>* sk) const;
 
    std::complex<double>* get_skq(int ik,
                                  int it,
                                  int ia,
                                  const ModulePW::PW_Basis_K* wfc_basis,
                                  ModuleBase::Vector3<double> q);
 
  private:
 
    const UnitCell* ucell=nullptr; 
    std::complex<float> * c_eigts1 = nullptr;
    std::complex<float> * c_eigts2 = nullptr;
    std::complex<float> * c_eigts3 = nullptr;
 
    std::complex<double> * z_eigts1 = nullptr;
    std::complex<double> * z_eigts2 = nullptr;
    std::complex<double> * z_eigts3 = nullptr;
 
    const ModulePW::PW_Basis* rho_basis = nullptr;
    std::string device = "cpu";
};
#endif //PlaneWave class