get_pchg_lcao.h

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#ifndef GET_PCHG_LCAO_H
#define GET_PCHG_LCAO_H
 
#include "source_cell/klist.h"
#include "source_estate/module_dm/density_matrix.h"
#include "source_pw/module_pwdft/parallel_grid.h"
#include "source_basis/module_pw/pw_basis.h"
#include "source_psi/psi.h"
 
class Get_pchg_lcao
{
  public:
    Get_pchg_lcao(psi::Psi<double>* psi_gamma_in, const Parallel_Orbitals* ParaV_in);
    Get_pchg_lcao(psi::Psi<std::complex<double>>* psi_k_in, const Parallel_Orbitals* ParaV_in);
 
    ~Get_pchg_lcao();
 
    // For gamma_only
    void begin(double** rho,
               const ModuleBase::matrix& wg,
               const std::vector<double>& ef_all_spin,
               const int rhopw_nrxx,
               const std::vector<int>& out_pchg,
               const int nbands,
               const double nelec,
               const int nspin,
               const UnitCell* ucell_in,
               const Parallel_Grid& pgrid,
               const Grid_Driver* GridD_in,
               const K_Vectors& kv,
               const std::string& global_out_dir,
               std::ofstream& ofs_running);
 
    // For multi-k
    void begin(double** rho,
               std::complex<double>** rhog,
               const ModuleBase::matrix& wg,
               const std::vector<double>& ef_all_spin,
               const ModulePW::PW_Basis* rho_pw,
               const int rhopw_nrxx,
               const std::vector<int>& out_pchg,
               const int nbands,
               const double nelec,
               const int nspin,
               UnitCell* ucell_in,
               const Parallel_Grid& pgrid,
               const Grid_Driver* GridD_in,
               const K_Vectors& kv,
               const std::string& global_out_dir,
               std::ofstream& ofs_running,
               const bool if_separate_k,
               const int chr_ngmc);
 
  private:
    void prepare_get_pchg(std::ofstream& ofs_running);
 
    void select_bands(const std::vector<int>& out_pchg, const int nbands, const int fermi_band);
 
#ifdef __MPI
    void idmatrix(const int& ib,
                  const int nspin,
                  const double& nelec,
                  const ModuleBase::matrix& wg,
                  elecstate::DensityMatrix<double, double>& DM,
                  const K_Vectors& kv);
 
    // For multi-k
    void idmatrix(const int& ib,
                  const int nspin,
                  const double& nelec,
                  const ModuleBase::matrix& wg,
                  elecstate::DensityMatrix<std::complex<double>, double>& DM,
                  const K_Vectors& kv,
                  const bool if_separate_k);
 
#endif
    std::vector<int> bands_picked_;
    psi::Psi<double>* psi_gamma = nullptr;
    psi::Psi<std::complex<double>>* psi_k = nullptr;
    const Parallel_Orbitals* ParaV = nullptr;
};
#endif // GET_PCHG_LCAO_H