pswfc_radials.h

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#ifndef PSWFC_RADIALS_H_
#define PSWFC_RADIALS_H_
 
#include "source_basis/module_nao/radial_set.h"
#include <map>
#include <vector>
 
class PswfcRadials : public RadialSet {
    public:
        PswfcRadials() {};
        PswfcRadials& operator=(const PswfcRadials& rhs);
        PswfcRadials* clone() const { return new PswfcRadials(*this); }
        ~PswfcRadials() {};
        void build(const std::string& file = "", 
                   const int itype = 0,
                   const double screening_coeff = 0.1,
                   const double conv_thr = 1e-10,
                   std::ofstream* ptr_log = nullptr, 
                   const int rank = 0);
 
        void read_upf_pswfc(std::ifstream& ifs,               
                            const double screening_coeff,     
                            const double conv_thr,            
                            std::ofstream* ptr_log = nullptr, 
                            const int rank = 0                
        );
 
        double radial_norm(const std::vector<double> rgrid,
                           const std::vector<double> rvalue);
        bool startswith(std::string word, std::string pattern);
        std::string read_keyword_value(std::ifstream& ifs, std::string word);
        std::string steal_from_quotes(std::string word);
        std::string steal_from_quotes(std::ifstream& ifs, std::string word);
 
        double cut_to_convergence(const std::vector<double>& rgrid, 
                                  std::vector<double>& rvalue, 
                                  const double& conv_thr);
        void smooth(std::vector<double>& rgrid,
                    std::vector<double>& rvalue,
                    const double sigma = 0.1);
        std::vector<double> pswfc_prepossess(std::map<std::pair<int, int>, std::vector<double>>& pswfc_map,
                                             const double conv_thr = 1e-6);
    private:
 
};
#endif // PSWFC_RADIALS_H_