ContinuumOrbitals.hpp

#pragma once
#include "Wavefunction/DiracSpinor.hpp"
#include <memory>
#include <vector>
class Wavefunction;
class Grid;
namespace HF {
class HartreeFock;
}
 
class ContinuumOrbitals {
 
public:
  ContinuumOrbitals(const Wavefunction &wf);
  ContinuumOrbitals(const HF::HartreeFock *hf);
 
  ContinuumOrbitals &operator=(const ContinuumOrbitals &) = default;
  ContinuumOrbitals(const ContinuumOrbitals &) = default;
  ~ContinuumOrbitals() = default;
 
  int solveContinuumHF(double ec, int min_l, int max_l,
                       const DiracSpinor *psi = nullptr,
                       bool force_rescale = false, bool subtract_self = true,
                       bool force_orthog = true);
 
  int solveContinuumZeff(double ec, int min_l, int max_l, double Z_eff,
                         const DiracSpinor *Fi, bool force_orthog);
 
  double check_orthog(bool print = true) const;
 
  void clear();
 
  std::vector<DiracSpinor> orbitals{};
 
private:
  void IncludeExchange(DiracSpinor &Fe, const DiracSpinor *psi,
                       bool force_orthog, const std::vector<double> &vc);
 
  std::shared_ptr<const Grid> rgrid;
  const HF::HartreeFock *p_hf;
  double alpha;
};