exx_info.h

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#ifndef EXX_INFO_H
#define EXX_INFO_H
 
#include "source_lcao/module_ri/conv_coulomb_pot_k.h"
#include "xc_functional.h"
 
#include <vector>
#include <map>
#include <string>
 
struct Exx_Info
{
    struct Exx_Info_Global
    {
        bool cal_exx = false;
 
        std::map<Conv_Coulomb_Pot_K::Coulomb_Type, std::vector<std::map<std::string,std::string>>> coulomb_param;
 
        // Fock:
        //      "alpha":        "0"
        //      "singularity_correction":   "limits" / "spencer" / "revised_spencer"
        //      "lambda":       "0.3"
        //      "Rcut"
        // Erfc:
        //      "alpha":        "0"
        //      "omega":        "0.11"
        //      "singularity_correction":   "limits" / "spencer" / "revised_spencer"
        //      "Rcut"
 
        Conv_Coulomb_Pot_K::Ccp_Type ccp_type;
        double hybrid_alpha = 0.25;
        double hse_omega = 0.11;
        double mixing_beta_for_loop1 = 1.0;
 
        bool separate_loop = true;
        size_t hybrid_step = 1;
    };
    Exx_Info_Global info_global;
 
    struct Exx_Info_Lip
    {
        const Conv_Coulomb_Pot_K::Ccp_Type& ccp_type;
        const double& hse_omega;
        double lambda = 0.3;
 
        Exx_Info_Lip(const Exx_Info::Exx_Info_Global& info_global)
            :ccp_type(info_global.ccp_type),
            hse_omega(info_global.hse_omega) {}
    };
    Exx_Info_Lip info_lip;
 
    struct Exx_Info_RI
    {
        const std::map<Conv_Coulomb_Pot_K::Coulomb_Type, std::vector<std::map<std::string,std::string>>> &coulomb_param;
 
        bool real_number = false;
 
        double pca_threshold = 0;
        std::vector<std::string> files_abfs;
        double C_threshold = 0;
        double V_threshold = 0;
        double dm_threshold = 0;
        double C_grad_threshold = 0;
        double V_grad_threshold = 0;
        double C_grad_R_threshold = 0;
        double V_grad_R_threshold = 0;
        double ccp_rmesh_times = 10;
        bool exx_symmetry_realspace = true;
        double kmesh_times = 4;
 
        int abfs_Lmax = 0; // tmp
 
        Exx_Info_RI(const Exx_Info::Exx_Info_Global& info_global)
            : coulomb_param(info_global.coulomb_param)
        {
        }
    };
    Exx_Info_RI info_ri;
 
    struct Exx_Info_Opt_ABFs
    {
        int abfs_Lmax = 0; // tmp
        double ecut_exx = 60;
        double tolerence = 1E-2;
        double kmesh_times = 4;
    };
    Exx_Info_Opt_ABFs info_opt_abfs;
 
    Exx_Info() : info_lip(this->info_global), info_ri(this->info_global)
    {
    }
};
 
#endif