sto_dos.h

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#ifndef STO_DOS
#define STO_DOS
#include "source_estate/elecstate.h"
#include "source_pw/module_stodft/hamilt_sdft_pw.h"
#include "source_pw/module_stodft/sto_che.h"
#include "source_pw/module_stodft/sto_func.h"
#include "source_pw/module_stodft/sto_wf.h"
 
template <typename FPTYPE, typename Device>
class Sto_DOS
{
  public:
    Sto_DOS(ModulePW::PW_Basis_K* p_wfcpw_in,
            K_Vectors* p_kv_in,
            elecstate::ElecState* p_elec_in,
            psi::Psi<std::complex<double>>* p_psi_in,
            hamilt::Hamilt<std::complex<double>>* p_hamilt_in,
            StoChe<FPTYPE, Device>& stoche,
            Stochastic_WF<std::complex<double>, base_device::DEVICE_CPU>* p_stowf_in);
    ~Sto_DOS();
 
    void decide_param(const int& dos_nche,
                      const double& emin_sto,
                      const double& emax_sto,
                      const bool& dos_setemin,
                      const bool& dos_setemax,
                      const double& dos_emin_ev,
                      const double& dos_emax_ev,
                      const double& dos_scale);
    void caldos(const double sigmain, const double de, const int npart);
 
  protected:
    int nbands_ks = 0;                               
    int nbands_sto = 0;                              
    int dos_nche = 0;                                
    int method_sto = 1;                              
    double emax = 0.0;                               
    double emin = 0.0;                               
    ModulePW::PW_Basis_K* p_wfcpw = nullptr;         
    K_Vectors* p_kv = nullptr;                       
    elecstate::ElecState* p_elec = nullptr;          
    psi::Psi<std::complex<double>>* p_psi = nullptr; 
    hamilt::Hamilt<std::complex<double>>* p_hamilt;  
 
    Stochastic_WF<std::complex<double>, base_device::DEVICE_CPU>* p_stowf
        = nullptr;            
    Sto_Func<double> stofunc; 
 
    hamilt::HamiltSdftPW<std::complex<double>>* p_hamilt_sto = nullptr; 
};
 
#endif // STO_DOS