esolver_gets.h

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#ifndef ESOLVER_GETS_H
#define ESOLVER_GETS_H
 
#include "source_basis/module_nao/two_center_bundle.h"
#include "source_cell/unitcell.h"
#include "source_esolver/esolver_ks.h"
 
#include <memory>
 
namespace ModuleESolver
{
 
class ESolver_GetS : public ESolver_KS<std::complex<double>>
{
  public:
    ESolver_GetS();
    ~ESolver_GetS();
 
    void before_all_runners(UnitCell& ucell, const Input_para& inp) override;
 
    void after_all_runners(UnitCell& ucell) override;
 
    void runner(UnitCell& ucell, const int istep) override;
 
    double cal_energy() override;
 
    void cal_force(UnitCell& ucell, ModuleBase::matrix& force) override;
 
    void cal_stress(UnitCell& ucell, ModuleBase::matrix& stress) override;
 
  protected:
    // 2d block - cyclic distribution info
    Parallel_Orbitals pv;
 
    TwoCenterBundle two_center_bundle_;
 
    // temporary introduced during removing GlobalC::ORB
    LCAO_Orbitals orb_;
};
} // namespace ModuleESolver
#endif