conv_coulomb_pot_k.h

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#ifndef CONV_COULOMB_POT_K_H
#define CONV_COULOMB_POT_K_H
 
#include <vector>
#include <map>
#include <string>
 
namespace Conv_Coulomb_Pot_K
{
    enum class Coulomb_Type{Fock, Erfc};
    enum class Ccp_Type{        //  parameter:
        Ccp,                    //
        Hf,                     //      "hf_Rcut"
        Erfc,                   //      "hse_omega"
        Erf};                   //      "hse_omega", "hf_Rcut"
    enum class Coulomb_Method{Center2, Ewald}; // Different methods for constructing the Coulomb matrix.
 
    template<typename T> extern T cal_orbs_ccp(
        const T &orbs,
        const std::map<Conv_Coulomb_Pot_K::Coulomb_Type, std::vector<std::map<std::string,std::string>>> &coulomb_param,
        const double rmesh_times);
 
    template<typename T> extern T cal_orbs_ccp_spencer(
        const T &orbs,
        const std::map<Conv_Coulomb_Pot_K::Coulomb_Type, std::vector<std::map<std::string,std::string>>> &coulomb_param,
        const double rmesh_times);
 
  //private:
    template< typename T > extern double get_rmesh_proportion(
        const T &orbs,
        const double psi_threshold);
 
  //private:
    extern std::vector<double> cal_psi_fock_limits(
        const std::vector<double> & psif);
    extern std::vector<double> cal_psi_fock_spencer(
        const std::vector<double> &psif,
        const std::vector<double> &k_radial,
        const double rcut);
    extern std::vector<double> cal_psi_erfc_limits(
        const std::vector<double> & psif,
        const std::vector<double> & k_radial,
        const double erfc_omega);
    extern std::vector<double> cal_psi_erfc_spencer(
        const std::vector<double> & psif,
        const std::vector<double> & k_radial,
        const double erfc_omega,
        const double rcut);
}
 
#include "conv_coulomb_pot_k.hpp"
 
#endif