elecstate_lcao.h

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#ifndef ELECSTATE_LCAO_H
#define ELECSTATE_LCAO_H
 
#include "elecstate.h"
#include "source_estate/module_dm/density_matrix.h"
 
#include <vector>
 
namespace elecstate
{
template <typename TK>
class ElecStateLCAO : public ElecState
{
  public:
    ElecStateLCAO()
    {
    } // will be called by ElecStateLCAO_TDDFT
    ElecStateLCAO(Charge* chr_in,
                  const K_Vectors* klist_in,
                  int nks_in,
                  ModulePW::PW_Basis* rhopw_in,
                  ModulePW::PW_Basis_Big* bigpw_in)
    {
        init_ks(chr_in, klist_in, nks_in, rhopw_in, bigpw_in);
        this->classname = "ElecStateLCAO";
    }
 
    virtual ~ElecStateLCAO()
    {
    }
 
    // update charge density for next scf step
    // void getNewRho() override;
 
    static int out_wfc_lcao;
    static bool need_psi_grid;
 
    double get_spin_constrain_energy() override;
 
    // use for pexsi
 
    void dm2rho(std::vector<TK*> pexsi_DM, 
            std::vector<TK*> pexsi_EDM, 
            DensityMatrix<TK, double>* dm);
 
};
 
template <typename TK>
int ElecStateLCAO<TK>::out_wfc_lcao = 0;
 
template <typename TK>
bool ElecStateLCAO<TK>::need_psi_grid = true;
 
} // namespace elecstate
 
#endif