statistics_sweep.h

#ifndef SWEEP_H
#define SWEEP_H
 
#include <memory>
 
#include "bandstructure.h"
#include "context.h"
#include "particle.h"
#include "utilities.h"
 
struct CalcStatistics {
  double temperature;
  double chemicalPotential;
  double doping;
};
 
class StatisticsSweep {
 
 public:
  explicit StatisticsSweep(Context &context,
                           FullBandStructure *fullBandStructure = nullptr);
 
  StatisticsSweep(const StatisticsSweep &that);
 
  StatisticsSweep &operator=(const StatisticsSweep &that);
 
  CalcStatistics getCalcStatistics(const int &index);
 
  CalcStatistics getCalcStatistics(const TempIndex &iTemp,
                                          const ChemPotIndex &iChemPot);
 
  int getNumCalculations() const;
 
  int getNumChemicalPotentials() const;
 
  int getNumTemperatures() const;
 
  inline Particle getParticle() const { return particle; }
 
  void printInfo();
 
  void calcNumFreeCarriers(BaseBandStructure* bandStructure);
 
 protected:
 
  Particle particle;
  int numCalculations = 0;
  Eigen::MatrixXd infoCalculations;
  int nTemp = 0;
  int nChemPot = 0;
  int nDop = 0;
  bool isDistributed = false;
  int dimensionality = 0;
 
  // note: these three private methods are only meant to be used
  // during the construction of this class, as they depend on energies
 
  double findChemicalPotentialFromDoping(const double &doping,
                                         const double &temperature);
 
  double findDopingFromChemicalPotential(const double &chemicalPotential,
                                         const double &temperature);
 
  // Auxiliary function for finding the chemical potential.
  double fPop(const double &chemPot, const double &temp);
 
  // this block is temporary variables for electronic calculations
  const int maxIter = 100;
  int numPoints = 0;
  int numBands = 0;
  std::vector<double> energies;
  double numElectronsDoped = 0.;
  double volume = 0.;
  double spinFactor = 0.;
  double occupiedStates = 0.;
  double fermiLevel = 0.;
};
 
#endif