conv_coulomb_pot_k.hpp

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#ifndef CONV_COULOMB_POT_K_HPP
#define CONV_COULOMB_POT_K_HPP
 
#include "source_base/math_erf_complex.h"
#include "conv_coulomb_pot_k.h"
#include <cmath>
#include <cassert>
 
namespace Conv_Coulomb_Pot_K
{
 
    template< typename T >
    std::vector<T> cal_orbs_ccp(
        const std::vector<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)
    {
        std::vector<T> orbs_ccp(orbs.size());
        for( size_t i=0; i!=orbs.size(); ++i )
            orbs_ccp[i] = cal_orbs_ccp(orbs[i], coulomb_param, rmesh_times);
        return orbs_ccp;
    }
 
    template< typename T >
    double get_rmesh_proportion(
        const std::vector<T> & orbs,
        const double psi_threshold)
    {
        double rmesh_proportion=0;
        for( const auto &orb : orbs )
            rmesh_proportion = std::max(rmesh_proportion, get_rmesh_proportion(orb,psi_threshold));
        return rmesh_proportion;
    }
 
    template< typename T >
    std::vector<T> cal_orbs_ccp_spencer(
        const std::vector<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)
    {
        std::vector<T> orbs_ccp(orbs.size());
        for( size_t i=0; i!=orbs.size(); ++i )
            orbs_ccp[i] = cal_orbs_ccp_spencer(orbs[i], coulomb_param, rmesh_times);
        return orbs_ccp;
    }
 
    // for cal_orbs_ccp()
    template<typename T>
    std::vector<T> operator*(const T &s, const std::vector<T> &v_in)
    {
        std::vector<T> v(v_in.size());
        for(std::size_t i=0; i<v.size(); ++i)
            { v[i] = s * v_in[i]; }
        return v;
    }
    template<typename T>
    std::vector<T> operator+ (const std::vector<T> &v1, const std::vector<T> &v2)
    {
        assert(v1.size()==v2.size());
        std::vector<T> v(v1.size());
        for(std::size_t i=0; i<v.size(); ++i)
            { v[i] = v1[i] + v2[i]; }
        return v;
    }
}
 
#endif