fp_energy.h

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#ifndef FP_ENERGY_H
#define FP_ENERGY_H
 
#include <vector>
 
namespace elecstate
{
struct fenergy
{
    double etot = 0.0;       
    double etot_old = 0.0;   
    double etot_delta = 0.0; // the difference of total energy between two steps = etot - etot_old
 
    double eband = 0.0;          
    double deband = 0.0;         
    double etxc = 0.0;           
    double etxcc = 0.0;          
    double vtxc = 0.0;           
    double ewald_energy = 0.0;   
    double hartree_energy = 0.0; 
    double demet = 0.0;          
    double descf = 0.0;          
    double exx = 0.0;            
    double ml_exx = 0.0;         
 
    double efield = 0.0;    
    double gatefield = 0.0; 
    double evdw = 0.0;      
 
    double etot_harris = 0.0;   
    double deband_harris = 0.0; 
 
    double esol_el = 0.0;  
    double esol_cav = 0.0; 
 
    double edftu = 0.0;         
    double edeepks_scf = 0.0;   
    double edeepks_delta = 0.0; 
 
    double escon = 0.0; 
 
    double ekinetic = 0.0;   
    double e_local_pp = 0.0; 
 
    double calculate_etot();
    double calculate_harris();
    void clear_all();
    void print_all() const;
};
 
struct Efermi
{
    double ef = 0.0;         
    double ef_up = 0.0;      
    double ef_dw = 0.0;      
    bool two_efermi = false; 
    void set_efval(const int& is, const double& ef_in);
    double get_efval(const int& is) const;
    std::vector<double> get_all_ef() const;
};
 
} // namespace elecstate
#endif