StatisticsSweep Class Reference

Object for controlling the loop over temperatures and chemical potentials. More...

#include <statistics_sweep.h>

Collaboration diagram for StatisticsSweep:

Public Member Functions
	StatisticsSweep (Context &context, FullBandStructure *fullBandStructure=nullptr)
	Constructor of the loop over temperatures and chemical potentials. More...
	StatisticsSweep (const StatisticsSweep &that)
	Copy constructor.
StatisticsSweep &	operator= (const StatisticsSweep &that)
	Copy assignment.
CalcStatistics	getCalcStatistics (const int &index)
	returns the CalcStatistics object containing temperature, chemical potential and temperature, given an index on the number of "calculations" = numTemperature*numChemicalPotentials. More...
CalcStatistics	getCalcStatistics (const TempIndex &iTemp, const ChemPotIndex &iChemPot)
	returns the CalcStatistics object containing temperature, chemical potential and temperature, given indices on temperature and chemical potential. More...
int	getNumCalculations () const
	Returns the number of "calculations" i.e. More...
int	getNumChemicalPotentials () const
	Returns for how many chemical potentials we are computing properties.
int	getNumTemperatures () const
	Returns for how many temperatures we are computing properties.
Particle	getParticle () const
	Tells us which kind of bandstructure this statistics sweep matches. More...
void	printInfo ()
	Prints to screen the information on the temperature, doping and chemical potentials to be computed in the current run.
void	calcNumFreeCarriers (BaseBandStructure *bandStructure)
	calculate and print the number of free carriers More...

Protected Member Functions
double	findChemicalPotentialFromDoping (const double &doping, const double &temperature)
	Computes the electronic chemical potential, given the doping concentration.
double	findDopingFromChemicalPotential (const double &chemicalPotential, const double &temperature)
	The opposite of the previous method, computes the doping concentration given the electronic chemical potential.
double	fPop (const double &chemPot, const double &temp)

Protected Attributes
Particle	particle
int	numCalculations = 0
Eigen::MatrixXd	infoCalculations
int	nTemp = 0
int	nChemPot = 0
int	nDop = 0
bool	isDistributed = false
int	dimensionality = 0
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.

Detailed Description

Given temperatures and chemical potentials (or doping), we build a list of pairs of temperatures and chemical potentials (and doping). This list can be accessed to repeat calculations on a range of parameters.

Constructor & Destructor Documentation

StatisticsSweep()

StatisticsSweep::StatisticsSweep ( Context &  context, FullBandStructure *  fullBandStructure = nullptr  )

explicit

For phonons, the constructor simply stores the temperatures. For electrons, the class finds chemical potentials from doping (or vice versa, depending on user input), and builds a table of all pairs of temperatures and chemical potentials.

Parameters

context

object with user input.

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Member Function Documentation

calcNumFreeCarriers()

void StatisticsSweep::calcNumFreeCarriers

(

BaseBandStructure *

bandStructure

)

Parameters

bandStructure

: the active band structure to calculate from

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getCalcStatistics() [1/2]

CalcStatistics StatisticsSweep::getCalcStatistics

(

const int &

index

)

Parameters

index

an integer, ranging in [0,numCalculations[

Returns

calcStatistics: a struct object with temperature, chemical potential and doping concentration, for this particular index.

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getCalcStatistics() [2/2]

CalcStatistics StatisticsSweep::getCalcStatistics	(	const TempIndex &	iTemp,
		const ChemPotIndex &	iChemPot
	)

Parameters

iTemp	a strong-typed index, ranging in [0,numTemperatures[
iChemPot	a strong-typed index, ranging in [0,numChemicalPotentials[

Returns

calcStatistics: a struct object with temperature, chemical potential and doping concentration.

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getNumCalculations()

int StatisticsSweep::getNumCalculations

(

)

const

the number of temperatures times the number of chemical potentials we will compute.

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getParticle()

Particle StatisticsSweep::getParticle ( ) const

inline

The only time this matters is for the sake of chemical potentials.

Returns

Particle: the particle which was used to calculate the stat sweep.