FiniteSizeCorrection.hpp

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#ifndef FINITE_SIZE_CORRECTION_DEFINED
#define FINITE_SIZE_CORRECTION_DEFINED
 
#include <algorithms/Algorithm.hpp>
#include <math/Interpolation.hpp>
#include <math/Vector.hpp>
namespace sisi4s {
class FiniteSizeCorrection : public Algorithm {
public:
  ALGORITHM_REGISTRAR_DECLARATION(FiniteSizeCorrection);
  FiniteSizeCorrection(std::vector<Argument> const &argumentList);
  virtual ~FiniteSizeCorrection();
 
  virtual void run();
 
  virtual void dryRun();
 
protected:
  int NG;
  static constexpr int DEFAULT_NUM_FIBONACCI = 128;
  std::vector<double> GLengths;
  std::vector<double> averageSGs;
  std::vector<double> meanErrorSG;
  std::vector<double> structureFactors;
  std::vector<double> VofG;
  double GC;
  double inter3D;
  double sum3D;
  class Momentum;
  Momentum *fibonacciGrid;
  Momentum *cartesianGrid;
  void readFromFile();
  void calculateRealStructureFactor();
  //    template <typename F>
  //    F calculateStructureFactor(Tensor<F> &Vabij);
 
  void calculateComplexStructureFactor();
 
  void constructFibonacciGrid(double R, int N);
  void interpolation3D();
  bool IsInSmallBZ(Vector<double> point,
                   double scale,
                   std::vector<sisi4s::Vector<double>> smallBZ);
  double SGxVG(sisi4s::Inter1D<double> Int1d, double x);
  double
  integrate(sisi4s::Inter1D<double> Int1d, double start, double end, int steps);
  double simpson(sisi4s::Inter1D<double> Int1d, double x, double h);
  void calculateFiniteSizeCorrection();
 
  void dryCalculateStructureFactor();
  void dryInterpolation3D();
  void dryCalculateFiniteSizeCorrection();
 
  void extrapolation(double minG, double maxG, int basisSetExtrapolation);
  double simplestWindow(double Gmin, double Gmax, double G);
  double integrateSimplestWindow(double Gmin, double Gmax);
  double leastSquareFit(std::vector<double> fitabsG, std::vector<double> fitSF);
 
  void basisSetCompleteness();
};
} // namespace sisi4s
 
#endif