esolver.h

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#ifndef ESOLVER_H
#define ESOLVER_H
 
#include "source_base/matrix.h"
#include "source_cell/unitcell.h"
#include "source_io/module_parameter/parameter.h"
 
namespace ModuleESolver
{
class ESolver
{
  public:
    ESolver()
    {
        classname = "ESolver";
    }
 
    virtual ~ESolver()
    {
    }
 
    virtual void before_all_runners(UnitCell& ucell, const Input_para& inp) = 0;
 
    virtual void runner(UnitCell& cell, const int istep) = 0;
 
    virtual void after_all_runners(UnitCell& ucell) = 0;
 
    virtual void others(UnitCell& ucell, const int istep) {};
 
    virtual double cal_energy() = 0;
 
    virtual void cal_force(UnitCell& ucell, ModuleBase::matrix& force) = 0;
 
    virtual void cal_stress(UnitCell& ucell, ModuleBase::matrix& stress) = 0;
 
    bool conv_esolver = true; // whether esolver is converged
 
    std::string classname;
};
 
std::string determine_type();
 
ESolver* init_esolver(const Input_para& inp, UnitCell& ucell);
 
void clean_esolver(ESolver*& pesolver, const bool lcao_cblacs_exit = false);
 
} // namespace ModuleESolver
 
#endif