AtomData.hpp

#pragma once
#include "Angular/Wigner369j.hpp"
#include "Physics/AtomData_PeriodicTable.hpp"
#include "qip/Template.hpp"
#include <string>
#include <utility>
#include <vector>
 
namespace AtomData {
 
//==============================================================================
struct NonRelConfig : qip::Comparison<NonRelConfig>,
                      qip::Arithmetic<NonRelConfig> {
  int n;
  int l;
  int num;
 
  constexpr NonRelConfig(int in_n = 0, int in_l = -1, int in_num = 0)
      : n(in_n), l(in_l), num(in_num) {}
 
  std::string symbol() const;
 
  bool ok() const;
 
  double frac() const;
 
  friend bool operator==(const NonRelConfig &lhs, const NonRelConfig &rhs);
  friend bool operator<(const NonRelConfig &lhs, const NonRelConfig &rhs);
 
  NonRelConfig &operator+=(const NonRelConfig &rhs);
  NonRelConfig &operator-=(const NonRelConfig &rhs);
};
 
//==============================================================================
struct DiracConfig { // name OK? too short?
  int n;
  int k;
  double en;
  DiracConfig(int in_n = 0, int in_k = 0, double in_en = 0)
      : n(in_n), k(in_k), en(in_en){};
};
 
//==============================================================================
//==============================================================================
 
int defaultA(int Z);
 
std::string atomicSymbol(int Z);
std::string atomicName(int Z);
 
int atomic_Z(const std::string &at);
inline int atomic_Z(int z) { return z; }
 
std::string l_symbol(int l);
std::string L_symbol(int l);
int symbol_to_l(std::string_view l_str);
std::string kappa_symbol(int kappa);
 
std::string shortSymbol(int n, int kappa);
 
std::pair<int, int> parse_symbol(std::string_view symbol);
 
double diracen(double z, double n, int k, double alpha = 0.00729735256635);
 
void printTable();
 
std::string coreConfig(const std::string &in_ng);
 
std::string niceCoreOutput(const std::string &full_core);
 
std::vector<NonRelConfig> core_parser(const std::string &str_core_in);
 
std::string configs_to_string(const std::vector<NonRelConfig> &configs);
 
NonRelConfig term_parser(std::string_view term);
 
std::vector<NonRelConfig> state_parser(const std::string &str_states);
void state_parser(std::vector<NonRelConfig> *states,
                  const std::string &str_states);
 
std::string guessCoreConfigStr(const int total_core_electrons);
 
std::vector<NonRelConfig> core_guess(const int total_core_electrons);
 
std::vector<DiracConfig> listOfStates_nk(const std::string &in_list);
 
std::vector<DiracConfig> listOfStates_singlen(const std::string &in_list);
 
std::vector<std::pair<int, int>> n_kappa_list(const std::string &basis_string);
 
} // namespace AtomData