two_center_integrator.h

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#ifndef TWO_CENTER_INTEGRATOR_H_
#define TWO_CENTER_INTEGRATOR_H_
 
#include "source_basis/module_nao/two_center_table.h"
#include "source_basis/module_nao/real_gaunt_table.h"
#include "source_basis/module_nao/radial_collection.h"
#include "source_base/vector3.h"
 
class TwoCenterIntegrator
{
  public:
    TwoCenterIntegrator();
    TwoCenterIntegrator(const TwoCenterIntegrator&) = delete;
    TwoCenterIntegrator& operator=(const TwoCenterIntegrator&) = delete;
 
    ~TwoCenterIntegrator() {}
 
    void tabulate(const RadialCollection& bra,
                  const RadialCollection& ket,
                  const char op,
                  const int nr,
                  const double cutoff
    );
 
    void calculate(const int itype1,
                   const int l1,
                   const int izeta1,
                   const int m1,
                   const int itype2,
                   const int l2,
                   const int izeta2,
                   const int m2,
                     const ModuleBase::Vector3<double>& vR, // vR = R2 - R1
                   double* out = nullptr,
                   double* grad_out = nullptr,
                   double* hess_out = nullptr
    ) const;
 
    void snap(const int itype1, 
              const int l1, 
              const int izeta1, 
              const int m1, 
              const int itype2,
              const ModuleBase::Vector3<double>& vR, // vR = R2 - R1
              const bool deriv,
              std::vector<std::vector<double>>& out
    ) const;
 
    size_t table_memory() const { return table_.memory(); }
 
  private:
    bool is_tabulated_;
    char op_;
    TwoCenterTable table_;
 
    int ylm_index(const int l, const int m) const;
};
 
#endif