struct rgpot::CPMDPot::Impl

struct Impl {
    // fields
 
    EngineBundle bundle;
    std::vector<::capnp::word> params_words;
    std::string engine_path;
    std::string cpmd_root;
    CPMDCSession* session = nullptr;
    std::vector<unsigned char> session_params;
    std::string session_engine_path;
    uint64_t params_key = 0;
    std::vector<double> grad_scratch;
    bool has_orbital_key = false;
    int64_t orbital_key = 0;
 
    // methods
 
    void destroySession();
    bool configure();
    void recomputeParamsKey();
    void forceSession(const ForceInput& in, ForceOut* out);
};