class representing the combined scattering matrix. More...

#include <coupled_scattering_matrix.h>

Inheritance diagram for CoupledScatteringMatrix:

Collaboration diagram for CoupledScatteringMatrix:

Public Member Functions
	CoupledScatteringMatrix (Context &context_, StatisticsSweep &statisticsSweep_, BaseBandStructure &innerBandStructure_, BaseBandStructure &outerBandStructure_, ElectronH0Wannier electronH0_=nullptr, PhononH0 phononH0_=nullptr)
	Default constructor. More...

BaseBandStructure *	getPhBandStructure ()
	Outputs the quantity to a json file. More...

BaseBandStructure *	getElBandStructure ()

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...

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

Protected Member Functions
void	phononOnlyA2Omega ()
	convert the phonon part of the coupled scattering matrix to Omega format. More...

void	builder (std::shared_ptr< VectorBTE > linewidth, std::vector< VectorBTE > &inPopulations, std::vector< VectorBTE > &outPopulations)
	Method that actually computes the scattering matrix. More...

int	bteStateToWavevector (BteIndex &iMat, BaseBandStructure &bandStructure)
	A function to get the wavevector index given the index of an element of theMatrix. More...

std::vector< std::vector< std::tuple< std::vector< int >, int > > >	getIteratorWavevectorPairs (const bool &rowMajor=0)
	A function to generate the wavevector index pairs for which scattering rates are computed. 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
ElectronH0Wannier *	electronH0

PhononH0 *	phononH0

int	numPhStates

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	addPhPhScattering (BasePhScatteringMatrix &matrix, Context &context, std::vector< VectorBTE > &inPopulations, std::vector< VectorBTE > &outPopulations, std::vector< std::tuple< std::vector< int >, int >> qPairIterator, Eigen::MatrixXd &innerBose, Eigen::MatrixXd &outerBose, BaseBandStructure &innerBandStructure, BaseBandStructure &outerBandStructure, PhononH0 phononH0, Interaction3Ph &coupling3Ph, VectorBTE linewidth)
	Function to reweight the different quadrants of the matrix coupled matrix to account for spin dengeneracy.

void	addIsotopeScattering (BasePhScatteringMatrix &matrix, Context &context, std::vector< VectorBTE > &inPopulations, std::vector< VectorBTE > &outPopulations, std::vector< std::tuple< std::vector< int >, int >> qPairIterator, Eigen::MatrixXd &innerBose, Eigen::MatrixXd &outerBose, BaseBandStructure &innerBandStructure, BaseBandStructure &outerBandStructure, VectorBTE *linewidth)

void	addPhElScattering (BasePhScatteringMatrix &matrix, Context &context, std::vector< VectorBTE > &inPopulations, std::vector< VectorBTE > &outPopulations, BaseBandStructure &phBandStructure, BaseBandStructure &elBandStructure, StatisticsSweep &statisticsSweep, InteractionElPhWan &couplingElPhWan, std::shared_ptr< VectorBTE > linewidth)

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, Eigen::MatrixXd &outerBose, BaseBandStructure &innerBandStructure, BaseBandStructure &outerBandStructure, PhononH0 &phononH0, InteractionElPhWan &couplingElPhWan, 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	addDragTerm (CoupledScatteringMatrix &matrix, Context &context, std::vector< std::tuple< std::vector< int >, int >> kqPairIterator, const int &dragTermType, InteractionElPhWan &couplingElPhWan, BaseBandStructure &innerBandStructure, BaseBandStructure &outerBandStructure)

void	phononElectronAcousticSumRule (CoupledScatteringMatrix &matrix, Context &context, BaseBandStructure &elBandStructure, BaseBandStructure &phBandStructure)

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

This class contains the logic to compute the combined scattering matrix. For a coupled BTE solve. The parent class ScatteringMatrix instead contains the logic for managing the operations with distribution vectors.

electron-self | electron-drag

phonon-drag | phonon-self

Constructor & Destructor Documentation

◆ CoupledScatteringMatrix()

CoupledScatteringMatrix::CoupledScatteringMatrix	(	Context &	context_,
		StatisticsSweep &	statisticsSweep_,
		BaseBandStructure &	innerBandStructure_,
		BaseBandStructure &	outerBandStructure_,
		ElectronH0Wannier *	electronH0_ = `nullptr`,
		PhononH0 *	phononH0_ = `nullptr`
	)

Parameters

context	the user-initialized variables.
statisticsSweep	the object containing the information on the temperatures to be used in the calculation.
innerBandStructure	this is the band structure object used for integrating the sum over final state wavevectors.
outerBandStructure	this is the bandStructure object used for integrating the sum over initial state wavevectors.
coupling3Ph	a pointer to the class handling the 3-phonon interaction calculation.
couplingElPh	a pointer to the class handling the el-ph interaction calculation.
PhononH0	the object used for constructing phonon energies.
ElectronH0	the object used for constructing electron energies.

Note: For transport calculations inner=outer. Other scattering matrices allow for the possibility that they aren't equal, but this matrix will only be used for transport.

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Member Function Documentation

◆ bteStateToWavevector()

int CoupledScatteringMatrix::bteStateToWavevector	(	BteIndex &	iMat,
		BaseBandStructure &	bandStructure
	)

protected

Parameters

bandstructure	the bandstructure object to which the state corresponds
iMat	the matrix element index to be converted

Returns: : wavevectorIndex of this iMat element

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◆ builder()

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

protectedvirtual

Pure virtual function: needs an implementation in every subclass.

Implements ScatteringMatrix.

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◆ getIteratorWavevectorPairs()

std::vector< std::vector< std::tuple< std::vector< int >, int > > > CoupledScatteringMatrix::getIteratorWavevectorPairs ( const bool & rowMajor = 0 )

protected

The coupled scattering matrix is a special case. It will always be in memory, and pairs will always be between final and initial bandstructures which are either the same, or el-ph pairs. Therefore, we always distribute over the states of the parallel matrix which are local, and return these kq pairs. Both arguments here are unused, but left in place because this function should override the scattering matrix one, to ensure that function isn't called for this Smatrix.

Parameters

rowMajor dummy variable

Returns: : a vector containing the four necessary iterators, over k pairs, kq pairs, or q pairs needed to compute the scattering rates.

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◆ getPhBandStructure()

BaseBandStructure * CoupledScatteringMatrix::getPhBandStructure ( )

Parameters

outFileName string representing the name of the json file

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◆ phononOnlyA2Omega()

void CoupledScatteringMatrix::phononOnlyA2Omega ( )

protected

this is needed because the electron part is already Omega by default, but the phonon scattering rate functions output A.

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Public Member Functions

Protected Member Functions

Protected Attributes

Friends

Additional Inherited Members

Detailed Description

electron-self | electron-drag

Constructor & Destructor Documentation

◆ CoupledScatteringMatrix()

Member Function Documentation

◆ bteStateToWavevector()

◆ builder()

◆ getIteratorWavevectorPairs()

◆ getPhBandStructure()

◆ phononOnlyA2Omega()