atomic_radials.h

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#ifndef ATOMIC_RADIALS_H_
#define ATOMIC_RADIALS_H_
 
#include "source_basis/module_nao/radial_set.h"
 
 
class AtomicRadials : public RadialSet
{
  public:
    AtomicRadials() {}
    AtomicRadials(const AtomicRadials& other) : RadialSet(other), orb_ecut_(other.orb_ecut_) {}
 
    AtomicRadials& operator=(const AtomicRadials& rhs);
    AtomicRadials* clone() const { return new AtomicRadials(*this); } // covariant return type
 
    ~AtomicRadials() {} // ~RadialSet() is called automatically
 
    void build(const std::string& file,          
               const int itype = 0,              
               std::ofstream* ptr_log = nullptr, 
               const int rank = 0                
    );
 
    void build(RadialSet* const other, const int itype, const double rcut);
 
    double orb_ecut() const { return orb_ecut_; }
 
  private:
    double orb_ecut_; 
 
    void read_abacus_orb(std::ifstream& ifs,               
                         std::ofstream* ptr_log = nullptr, 
                         const int rank = 0                
    );
 
};
 
#endif