vdwd3_parameters.h

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//==========================================================
// AUTHOR : Yuyang Ji
// DATE : 2019-04-22
// UPDATE : 2021-4-19
//==========================================================
 
#ifndef VDWD3_PARAMETERS_H
#define VDWD3_PARAMETERS_H
 
#include "source_io/module_parameter/parameter.h"
#include "vdw_parameters.h"
 
namespace vdw
{
 
class Vdwd3Parameters : public VdwParameters
{
 
  public:
    Vdwd3Parameters() : VdwParameters() {};
 
    ~Vdwd3Parameters() = default;
 
    void initial_parameters(const std::string& xc,
                            const Input_para& input, 
                            std::ofstream* plog = nullptr); // for logging the parameter autoset
 
    inline const std::string &version() const { return version_; }
 
    inline bool abc() const { return abc_; }
    inline double rthr2() const { return rthr2_; }
    inline double cn_thr2() const { return cn_thr2_; }
    inline double s6() const { return s6_; }
    inline double rs6() const { return rs6_; }
    inline double s18() const { return s18_; }
    inline double rs18() const { return rs18_; }
 
    inline const std::vector<int> &mxc() const { return mxc_; }
    inline const std::vector<std::vector<std::vector<std::vector<std::vector<double>>>>> &c6ab() const { return c6ab_; }
    inline const std::vector<double> &r2r4() const { return r2r4_; }
    inline const std::vector<double> &rcov() { return rcov_; }
    inline const std::vector<std::vector<double>> &r0ab() { return r0ab_; }
 
    inline double k1() const { return k1_; }
    inline double k2() const { return k2_; }
    inline double k3() const { return k3_; }
    inline double alp6() const { return alp6_; }
    inline double alp8() const { return alp8_; }
    inline double alp10() const { return alp10_; }
 
  private:
    std::string version_;
 
    bool abc_=false; // third-order term?
    double rthr2_=0.0; // R^2 distance neglect threshold (important for speed in case of large systems) (a.u.)
    double cn_thr2_=0.0; // R^2 distance to cutoff for CN_calculation (a.u.)
    double s6_=0.0;
    double rs6_=0.0;
    double s18_=0.0;
    double rs18_=0.0;
 
    static constexpr size_t max_elem_ = 94;
    static constexpr double k1_ = 16.0, k2_ = 4.0 / 3.0, k3_ = -4.0;
    static constexpr double alp6_ = 14.0, alp8_ = alp6_ + 2, alp10_ = alp8_ + 2;
 
    std::vector<int> mxc_;
    std::vector<std::vector<std::vector<std::vector<std::vector<double>>>>> c6ab_;
    std::vector<double> r2r4_;
    std::vector<double> rcov_;
    std::vector<std::vector<double>> r0ab_;
 
    static void _vdwd3_autoset_xcparam(const std::string& xc_in,
                                       const std::string& d3method,
                                       const std::string& s6_in,
                                       const std::string& s8_in,
                                       const std::string& a1_in,
                                       const std::string& a2_in,
                                       double& s6,
                                       double& s8,
                                       double& a1,
                                       double& a2,
                                       std::ofstream* plog = nullptr);
 
    static std::string _vdwd3_xcname(const std::string& xcpattern);
 
    void init_C6();
    void init_r2r4();
    void init_rcov();
    void init_r0ab();
 
    int limit(int &i);
};
 
} // namespace vdw
 
#endif // VDWD3_PARAMETERS_H