This class describes the construction of the electron scattering matrix. More...

#include <el_scattering_matrix.h>

Inheritance diagram for ElScatteringMatrix:

Collaboration diagram for ElScatteringMatrix:

Public Member Functions
	ElScatteringMatrix (Context &context_, StatisticsSweep &statisticsSweep_, BaseBandStructure &innerBandStructure_, BaseBandStructure &outerBandStructure_, PhononH0 &h0)
	Default constructor. More...

VectorBTE	getSingleModeMRTimes ()
	Function to return the momentum relaxation times specifically.

Public Member Functions inherited from BaseElScatteringMatrix
	BaseElScatteringMatrix (Context &context_, StatisticsSweep &statisticsSweep_, BaseBandStructure &innerBandStructure_, BaseBandStructure &outerBandStructure_)
	Constructor that just calls the constructor of scattering matrix.

Public Member Functions inherited from ScatteringMatrix
	ScatteringMatrix (Context &context_, StatisticsSweep &statisticsSweep_, BaseBandStructure &innerBandStructure_, BaseBandStructure &outerBandStructure_)
	Scattering matrix constructor. More...

	ScatteringMatrix ()
	Default constructor.

void	setup ()
	This method needs to be called right after the constructor. More...

VectorBTE	diagonal ()
	Returns the diagonal matrix elements. More...

double &	operator() (const int &row, const int &col)
	Get and set operator. More...

VectorBTE	offDiagonalDot (VectorBTE &inPopulation)
	Computes the product Af - diagonal(A)f where A is the scattering matrix and f is the vector of quasiparticle populations.

std::vector< VectorBTE >	offDiagonalDot (std::vector< VectorBTE > &inPopulations)

VectorBTE	dot (VectorBTE &inPopulation)
	Computes the product A*f where A is the scattering matrix and f is the vector of quasiparticle populations.

std::vector< VectorBTE >	dot (std::vector< VectorBTE > &inPopulations)

VectorBTE	getSingleModeTimes ()
	Call to obtain the single-particle relaxation times of the systems. More...

VectorBTE	getLinewidths ()
	Converts symmetrized internal scattering matrix diagonal to linewidths and returns the result. More...

void	setLinewidths (VectorBTE &linewidths)
	Call to set the single-particle linewidths. More...

VectorBTE	getSingleModeTimes (const VectorBTE &anyInternalDiagonal)
	Call to obtain the single-particle relaxation times of the systems given any internal diagonal like object – (basically, the linewidths but potentially scaled by some symmetrization factor) More...

VectorBTE	getLinewidths (const VectorBTE &anyInternalDiagonal)
	Call to obtain the single-particle linewidths. More...

void	a2Omega ()
	Converts the scattering matrix from the form A to the symmetrised Omega. More...

void	omega2A ()
	The inverse of a2Omega, converts the matrix Omega to A.

std::tuple< Eigen::VectorXd, ParallelMatrix< double > >	diagonalize (int numEigenvalues=0)
	Diagonalize the scattering matrix. More...

int	getSMatrixIndex (BteIndex &bteIndex, CartIndex &cartIndex)
	Function to combine a BTE index and a cartesian index into one index of the scattering matrix. More...

std::tuple< BteIndex, CartIndex >	getSMatrixIndex (const int &iMat)
	Function to split a scattering matrix index (on rows/columns of S) into a BTE index and a cartesian index. More...

void	symmetrize ()
	Reinforce the condition that the matrix is symmetric.

void	relaxonsToJSON (const std::string &fileName, const Eigen::VectorXd &eigenvalues)
	Output relaxons scattering matrix quantities to file (particularly the tau values) Jenny's note: However, I have a feeling this should be elsewhere, as we're actually passing the eigenvalues back into this function. More...

std::vector< std::tuple< int, int > >	getAllLocalStates ()
	Call the underlying PMatrix function to return the iterator of all elements of the matrix which are local. More...

void	outputToHDF5 (const std::string &outFileName)
	Outputs the matrix to an hdf5 file. More...

Protected Member Functions
void	builder (std::shared_ptr< VectorBTE > linewidth, std::vector< VectorBTE > &inPopulations, std::vector< VectorBTE > &outPopulations) override
	Function with the detailed calculation of the scattering matrix. More...

Protected Member Functions inherited from ScatteringMatrix
std::vector< std::tuple< std::vector< int >, int > >	getIteratorWavevectorPairs (const bool &rowMajor=false)
	Returns a vector of pairs of wavevector indices to iterate over during the construction of the scattering matrix. More...

void	degeneracyAveragingLinewidths (std::shared_ptr< VectorBTE > linewidth)
	Performs an average of the linewidths over degenerate states. More...

Eigen::MatrixXd	precomputeOccupations (BaseBandStructure &bandStructure)
	Function to precompute particle populations before scattering rates are calculated. More...

std::vector< int >	getExcludeIndices (BaseBandStructure &bandStructure)
	Method which for a phonon bandstructure returns the indices to be discarded in a phonon calculation due to very low phonon frequencies. More...

void	setMatrixCase (std::shared_ptr< VectorBTE > linewidth, std::vector< VectorBTE > &inPopulations, std::vector< VectorBTE > &outPopulations)

void	addRateToMatrix (const Context &context, double linewidthRate, double matrixRate, int iCalc, int is1, int is2Irr, int iBte1, int iBte2, const Particle &p1, const Particle &p2, const Eigen::Matrix3d &rotation, std::shared_ptr< VectorBTE > linewidth, const std::vector< VectorBTE > &inPopulations, std::vector< VectorBTE > &outPopulations)
	Method to add scattering rate to matrix and linewidth containers. More...

void	enforceDetailedBalance ()
	A function to fix the linewidths to agree with the off diagonal elements, to enforce finding the special eigenvectors.

void	replaceMatrixLinewidths ()
	Replace the linewidths of the scatterng matrix with the supplied VectorBTE values.

std::tuple< BaseBandStructure , BaseBandStructure >	getStateBandStructures (const BteIndex &iBte1, const BteIndex &iBte2)
	Returns a tuple of final and initial particles for a give state. More...

std::tuple< int, int >	coupledToBandStructureIndices (const int &iBte1, const int &iBte2, const Particle &p1, const Particle &p2)
	If we have a coupled scattering matrix, we need to shift the matrix element indices back to those associated with ph and el bandstructures before accessing their quantities. More...

template<size_t n>
void	addUNRates (int iCalc, int iBte, double rate, const std::array< Point, n > &crysPoints, auto momentumConsExpr)
	Generic function to add UN times to their containers. More...

Protected Attributes
InteractionElPhWan *	couplingElPhWan

PhononH0 &	phononH0

Protected Attributes inherited from BaseElScatteringMatrix
std::shared_ptr< VectorBTE >	linewidthMR

Protected Attributes inherited from ScatteringMatrix
Context &	context

StatisticsSweep &	statisticsSweep

BaseBandStructure &	innerBandStructure

BaseBandStructure &	outerBandStructure

enum MatrixCase	matrixCase

bool	constantRTA = false

bool	highMemory = true

bool	outputUNTimes = false

double	boundaryLength

bool	doBoundary

bool	isMatrixOmega = false

bool	isCoupled = false

std::function< std::tuple< long, long >long, long, const Particle &, const Particle &)>	shiftToCoupledIndices

std::shared_ptr< VectorBTE >	internalDiagonal

std::shared_ptr< VectorBTE >	internalDiagonalUmklapp

std::shared_ptr< VectorBTE >	internalDiagonalNormal

ParallelMatrix< double >	theMatrix

int	numStates

int	numCalculations

int	dimensionality_

int	numElStates = 0

std::vector< int >	excludeIndices

Friends
void	addElPhScattering (BaseElScatteringMatrix &matrix, Context &context, std::vector< VectorBTE > &inPopulations, std::vector< VectorBTE > &outPopulations, std::vector< std::tuple< std::vector< int >, int >> kPairIterator, Eigen::MatrixXd &innerFermi, BaseBandStructure &innerBandStructure, BaseBandStructure &outerBandStructure, PhononH0 &phononH0, InteractionElPhWan &couplingElPhWan, std::shared_ptr< VectorBTE > linewidth)

void	addDragTerm (BaseElScatteringMatrix &matrix, Context &context, std::vector< std::tuple< std::vector< int >, int >> kqPairIterator, const int &dragTermType, ElectronH0Wannier *electronH0, InteractionElPhWan &couplingElPhWan, BaseBandStructure &innerBandStructure, BaseBandStructure &outerBandStructure, std::shared_ptr< VectorBTE > linewidth)

void	addChargedImpurityScattering (BaseElScatteringMatrix &matrix, Context &context, std::vector< VectorBTE > &inPopulations, std::vector< VectorBTE > &outPopulations, std::vector< std::tuple< std::vector< int >, int >> kPairIterator, BaseBandStructure &innerBandStructure, BaseBandStructure &outerBandStructure, std::shared_ptr< VectorBTE > linewidth)

void	add_eeDMFT (BaseElScatteringMatrix &matrix, const Context &context, BaseBandStructure &outerBandStructure, std::shared_ptr< VectorBTE > linewidth)

Additional Inherited Members
Static Public Member Functions inherited from ScatteringMatrix
static void	symmetrizeCoupling (Eigen::Tensor< double, 3 > &coupling, const Eigen::VectorXd &energies1, const Eigen::VectorXd &energies2, const Eigen::VectorXd &energies3)
	Average the coupling for degenerate states. More...

Detailed Description

The most important part is the assembly of the electron-phonon scattering. We also include boundary scattering effects.

Constructor & Destructor Documentation

◆ ElScatteringMatrix()

ElScatteringMatrix::ElScatteringMatrix	(	Context &	context_,
		StatisticsSweep &	statisticsSweep_,
		BaseBandStructure &	innerBandStructure_,
		BaseBandStructure &	outerBandStructure_,
		PhononH0 &	h0
	)

Parameters

context_	object with user parameters for this calculation
statisticsSweep_	object with values for temperature and chemical potential
innerBandStructure_	this is the band structure used for the integration of lifetimes/scattering rates
outerBandStructure_	this is the band structure used to define on which points to compute the lifetimes/scattering rates. For transport properties outer=inner, but may differ e.g. when computing lifetimes on a path
h0	phonon hamiltonian used to compute phonon energies and eigenvectors.

Member Function Documentation

◆ builder()

void ElScatteringMatrix::builder	(	std::shared_ptr< VectorBTE >	linewidth,
		std::vector< VectorBTE > &	inPopulations,
		std::vector< VectorBTE > &	outPopulations
	)

overrideprotectedvirtual

Note: this function is computing the symmetrized scattering matrix $\tilde{\Omega}$. As a result, only use this with the appropriately symmetrized BTE

Parameters

linewidth
inPopulations
outPopulations

Implements ScatteringMatrix.

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Public Member Functions

Protected Member Functions

Protected Attributes

Friends

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ ElScatteringMatrix()

Member Function Documentation

◆ builder()