vdwd2_parameters.h

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//==========================================================
// AUTHOR : Peize Lin
// DATE : 2014-04-25
// UPDATE : 2019-04-26
//==========================================================
 
#ifndef VDWD2_PARAMETERS_H
#define VDWD2_PARAMETERS_H
 
#include <map>
#include "source_io/module_parameter/parameter.h"
#include "source_cell/unitcell.h"
#include "vdw_parameters.h"
 
namespace vdw
{
 
class Vdwd2Parameters : public VdwParameters
{
 
  public:
    Vdwd2Parameters() : VdwParameters()
    {
        C6_ = C6_default_;
        R0_ = R0_default_;
        damping_ = 0.0;
        scaling_ = 1.0;
        radius_ = 0.0;
    }
 
    ~Vdwd2Parameters() = default;
 
    void C6_input(const std::string &file, const std::string &unit);
    void R0_input(const std::string &file, const std::string &unit);
 
    void initset(const UnitCell &ucell); // init sets of vdwd2 once this correction is called
 
    void initial_parameters(const Input_para &input, 
                            std::ofstream* plog = nullptr); 
 
    inline const std::map<std::string, double> C6() const { return C6_; }
    inline const std::map<std::string, double> R0() const { return R0_; }
    inline double damping() const { return damping_; }
    inline double scaling() const { return scaling_; }
 
  private:
    double scaling_;
    double damping_;
    double radius_;
    std::map<std::string, double> C6_;
    std::map<std::string, double> R0_;
    static const std::map<std::string, double> C6_default_;
    static const std::map<std::string, double> R0_default_;
};
 
} // namespace vdw
 
#endif // VDWD2_PARAMETERS_H