RGPotEngine.h

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#pragma once
 
#include <memory>
#include <string>
 
struct RGPotEngineOptions {
  std::string backend;
  std::string basis{"sto-3g"};
  std::string theory{"scf"};
  std::string scf_type{"rhf"};
  std::string functional{"BLYP"};
  double cutoff_ry{70.0};
  int charge{0};
  int multiplicity{1};
  std::string engine_path;
  std::string engine_library;
  std::string engine_root;
  std::string title;
  int memory_mb{0};
  std::string scratch_dir;
  std::string input_block; // optional NWChem inputBlocks text
  // Metatomic (backend=metatomic): dlopen libmetatomic_engine.so
  std::string model_path;
  std::string device{"cpu"};
  std::string length_unit{"angstrom"};
  std::string extensions_directory;
  bool check_consistency{false};
  double uncertainty_threshold{-1.0};
  bool torch_determinism_strict{false};
  // XTB (backend=xtb): dlopen libxtb_engine.so — not native -Dwith_xtb link
  std::string xtb_paramset{"GFN2xTB"}; // GFNFF / GFN0xTB / GFN1xTB / GFN2xTB
  double xtb_accuracy{1.0};
  double xtb_electronic_temperature{300.0};
  int xtb_max_iterations{250};
  double xtb_charge{0.0};
  int xtb_uhf{0};
};

class RGPotEngine {
public:
  explicit RGPotEngine(const RGPotEngineOptions &opt);
  ~RGPotEngine();
  RGPotEngine(const RGPotEngine &) = delete;
  RGPotEngine &operator=(const RGPotEngine &) = delete;
 
  [[nodiscard]] const std::string &backend() const noexcept { return backend_; }
  [[nodiscard]] bool available() const;
  void force(long N, const double *R, const int *atomicNrs, double *F,
             double *U, const double *box) const;
 
private:
  struct Impl;
  std::unique_ptr<Impl> impl_;
  std::string backend_;
};