occupy.h

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#ifndef OCCUPY_H
#define OCCUPY_H
 
#include "source_base/global_function.h"
#include "source_base/global_variable.h"
#include "source_base/matrix.h"
#include "source_base/vector3.h"
 
class Occupy
{
 
public:
 
    Occupy();
    ~Occupy();
 
    static void decision(const std::string &name,const std::string &smearing_method,const double &smearing_sigma);
 
    static const bool& gauss(void) 
    {
        return use_gaussian_broadening;
    }
 
    static const bool& fix(void) 
    {
        return fixed_occupations;
    }
 
public:
 
    // gaussian_broadening
    static bool use_gaussian_broadening;
    static int gaussian_type;
    static double gaussian_parameter;
 
    // fixed occupations
    static bool fixed_occupations;
 
    static void iweights(const int nks,
                         const std::vector<double>& wk,
                         const int nband,
                         const double& nelec,
                         const ModuleBase::matrix& ekb,
                         double& ef,
                         ModuleBase::matrix& wg,
                         const int& is,
                         const std::vector<int>& isk);
 
    static void gweights(const int nks,
                         const std::vector<double>& wk,
                         const int nband,
                         const double& nelec,
                         const double& smearing_sigma,
                         const int ngauss,
                         const ModuleBase::matrix& ekb,
                         double& ef,
                         double& demet,
                         ModuleBase::matrix& wg,
                         const int& is,
                         const std::vector<int>& isk);
 
    static void tweights(const int nks,const int nspin,const int nband,
                        const double &nelec,const int ntetra,
                         const ModuleBase::matrix &tetra,double **ekb,double &ef,ModuleBase::matrix &wg);
 
    static double wsweight(const ModuleBase::Vector3<double> &r, ModuleBase::Vector3<double> *rws,const int nrws);
 
private:
  static void efermig(const ModuleBase::matrix& ekb,
                      const int nbnd,
                      const int nks,
                      const double& nelec,
                      const std::vector<double>& wk,
                      const double& smearing_sigma,
                      const int ngauss,
                      double& ef,
                      const int& is,
                      const std::vector<int>& isk);
 
  static double sumkg(const ModuleBase::matrix& ekb,
                      const int nband,
                      const int nks,
                      const std::vector<double>& wk,
                      const double& smearing_sigma,
                      const int ngauss,
                      const double& e,
                      const int& is,
                      const std::vector<int>& isk);
 
  static double wgauss(const double& x, const int n);
 
  static double w1gauss(const double& x, const int n);
 
  //============================
  // Needed in tweights
  //============================
  static void efermit(double** ekb,
                      const int nband,
                      const int nks,
                      const double& nelec,
                      const int nspin,
                      const int ntetra,
                      const ModuleBase::matrix& tetra,
                      double& ef);
 
  static double sumkt(double** ekb,
                      const int nband,
                      const int nks,
                      const int nspin,
                      const int ntetra,
                      const ModuleBase::matrix& tetra,
                      const double& eup);
 
  static void piksort(const int n, double* a);
};
 
#endif