get_wf_lcao.h

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#ifndef GET_WF_LCAO_H
#define GET_WF_LCAO_H
 
#include "source_lcao/module_gint/gint_gamma.h"
#include "source_lcao/module_gint/gint_k.h"
#include "source_estate/elecstate.h"
 
class Get_wf_lcao
{
  public:
    Get_wf_lcao(const elecstate::ElecState* pes);
    ~Get_wf_lcao();
 
    void begin(const UnitCell& ucell,
               const psi::Psi<double>* psid,
               const ModulePW::PW_Basis_K* pw_wfc,
               const Parallel_Grid& pgrid,
               const Parallel_Orbitals& para_orb,
               Gint_Gamma& gg,
               const int& out_wfc_pw,
               const K_Vectors& kv,
               const double nelec,
               const std::vector<int>& out_wfc_norm,
               const std::vector<int>& out_wfc_re_im,
               const int nbands,
               const int nspin,
               const int nlocal,
               const std::string& global_out_dir,
               std::ofstream& ofs_running);
 
    void begin(const UnitCell& ucell,
               const psi::Psi<double>* psid,
               const ModulePW::PW_Basis_K* pw_wfc,
               const Parallel_Grid& pgrid,
               const Parallel_Orbitals& para_orb,
               Gint_k& gg,
               const int& out_wfc_pw,
               const K_Vectors& kv,
               const double nelec,
               const std::vector<int>& out_wfc_norm,
               const std::vector<int>& out_wfc_re_im,
               const int nbands,
               const int nspin,
               const int nlocal,
               const std::string& global_out_dir,
               std::ofstream& ofs_running)
    {
        throw std::logic_error("gint_k should use with complex psi.");
    };
 
    void begin(const UnitCell& ucell,
               const psi::Psi<std::complex<double>>* psi,
               const ModulePW::PW_Basis_K* pw_wfc,
               const Parallel_Grid& pgrid,
               const Parallel_Orbitals& para_orb,
               Gint_k& gk,
               const int& out_wfc_pw,
               const K_Vectors& kv,
               const double nelec,
               const std::vector<int>& out_wfc_norm,
               const std::vector<int>& out_wfc_re_im,
               const int nbands,
               const int nspin,
               const int nlocal,
               const std::string& global_out_dir,
               std::ofstream& ofs_running);
 
    void begin(const UnitCell& ucell,
               const psi::Psi<std::complex<double>>* psi,
               const ModulePW::PW_Basis_K* pw_wfc,
               const Parallel_Grid& pgrid,
               const Parallel_Orbitals& para_orb,
               Gint_Gamma& gk,
               const int& out_wfc_pw,
               const K_Vectors& kv,
               const double nelec,
               const std::vector<int>& out_wfc_norm,
               const std::vector<int>& out_wfc_re_im,
               const int nbands,
               const int nspin,
               const int nlocal,
               const std::string& global_out_dir,
               std::ofstream& ofs_running)
    {
        throw std::logic_error("gint_gamma should use with real psi.");
    };
 
  private:
    void prepare_get_wf(std::ofstream& ofs_running);
 
    void select_bands(const std::vector<int>& out_wfc_kb, const int nbands, const int fermi_band);
 
    void set_pw_wfc(const ModulePW::PW_Basis_K* pw_wfc,
                    const int& ik,
                    const int& ib,
                    const int& nspin,
                    const double* const* const rho,
                    psi::Psi<std::complex<double>>& wfc_g);
 
    int globalIndex(int localindex, int nblk, int nprocs, int myproc);
 
    int localIndex(int globalindex, int nblk, int nprocs, int& myproc);
 
#ifdef __MPI
    template <typename T>
    int set_wfc_grid(const int naroc[2],
                     const int nb,
                     const int dim0,
                     const int dim1,
                     const int iprow,
                     const int ipcol,
                     const T* in,
                     T** out,
                     const std::vector<int>& trace_lo);
    template <typename T>
    void wfc_2d_to_grid(const T* wfc_2d, const Parallel_Orbitals& pv, T** wfc_grid, const std::vector<int>& trace_lo);
#endif // __MPI
 
    std::vector<int> bands_picked_;
    const elecstate::ElecState* pes_ = nullptr;
};
#endif // GET_WF_LCAO_H