esolver_fp.h

Go to the documentation of this file.

#ifndef ESOLVER_FP_H
#define ESOLVER_FP_H
 
#include "esolver.h"
 
#ifndef __MPI
#include <chrono>
#endif
 
#include "source_basis/module_pw/pw_basis.h" // plane wave basis
#include "source_cell/module_symmetry/symmetry.h" // symmetry analysis
#include "source_estate/elecstate.h" // electronic states
#include "source_estate/module_charge/charge_extra.h" // charge extrapolation
#include "source_hamilt/module_surchem/surchem.h" // solvation model
#include "source_pw/module_pwdft/VL_in_pw.h" // local pseudopotential
#include "source_pw/module_pwdft/structure_factor.h" // structure factor
 
#include <fstream>
 
 
 
namespace ModuleESolver
{
class ESolver_FP: public ESolver
{
  public:
    ESolver_FP();
 
    virtual ~ESolver_FP();
 
    virtual void before_all_runners(UnitCell& ucell, const Input_para& inp) override;
 
    virtual void after_all_runners(UnitCell& ucell) override;
 
  protected:
    virtual void before_scf(UnitCell& ucell, const int istep);
 
    virtual void after_scf(UnitCell& ucell, const int istep, const bool conv_esolver);
 
    virtual void iter_finish(UnitCell& ucell, const int istep, int& iter, bool &conv_esolver);
 
    elecstate::ElecState* pelec = nullptr; 
 
    K_Vectors kv;
 
    Charge chr;
 
    ModulePW::PW_Basis* pw_rho;
    ModulePW::PW_Basis* pw_rhod;    
    ModulePW::PW_Basis_Big* pw_big; 
 
    Parallel_Grid Pgrid;
 
    Structure_Factor sf;
 
    pseudopot_cell_vl locpp;
 
    Charge_Extra CE;
 
    surchem solvent;
 
    bool pw_rho_flag  = false; 
 
    #ifdef __MPI
        double iter_time;
    #else
        std::chrono::system_clock::time_point iter_time;
    #endif
};
} // namespace ModuleESolver
 
#endif