system_parameter.h

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#ifndef SYSTEM_PARAMETER_H
#define SYSTEM_PARAMETER_H
#include <ctime>
#include <string>
 
struct System_para
{
    // ---------------------------------------------------------------
    // --------------        Parameters         ----------------------
    // ---------------------------------------------------------------
    int myrank = 0;
    int nproc = 1;
    int nthread_per_proc = 1;
    int mypool = 0;
    int npool = 1;
    int nproc_in_pool = 1;
    std::time_t start_time = 0;
 
    // ---------------------------------------------------------------
    // ------------ parameters not defined in INPUT file -------------
    // ------------ but decided by INPUT parameters      -------------
    // ---------------------------------------------------------------
    int nlocal = 0; 
    bool two_fermi = false; 
    bool use_uspp = false;   
    bool dos_setemin = false; 
    bool dos_setemax = false; 
 
    double dq = 0.010; // space between Q points of the reciprocal radial tab
    int nqx = 10000;   // number of points describing reciprocal radial tab
    int nqxq = 10000;  // number of points describing reciprocal radial tab for Q
 
    int ncx = 0, ncy = 0,
        ncz = 0;                            
    bool out_md_control = false;            
    bool gamma_only_pw = false;             
    bool gamma_only_local = false;          
    std::string global_in_card = "INPUT";   
    std::string global_in_stru = "STRU";    
    std::string global_out_dir = "";        
    std::string global_readin_dir = "";     
    std::string global_stru_dir = "";       
    std::string global_matrix_dir = "";     
    std::string global_wfc_dir = "";        
    std::string global_mlkedf_descriptor_dir = ""; 
    std::string global_deepks_label_elec_dir = ""; 
    std::string log_file = "log";           
 
    bool deepks_setorb = false;             
    int npol = 1;                           
    bool domag = false;                     
    bool domag_z = false;                   
 
    bool double_grid = false;               
    double uramping = -10.0 / 13.6;         
    std::vector<double> hubbard_u = {};     
    int kpar_lcao = 1;                      
    int nbands_l = 0;                       
    bool ks_run = false;                    
    bool all_ks_run = true;                 
 
    bool has_double_data = true;            
    bool has_float_data = false;            
 
    bool search_pbc = true;                 
};
#endif