This class performs the anderson mixing in a variable agnostic way This class takes can take different input variables as input in a std::vector format and computes the mixing coefficients These coefficients can then be used to compute the new variable at the start of the SCF. More...

#include <mixingClass.h>

Public Member Functions
	MixingScheme (const MPI_Comm &mpi_comm_parent, const MPI_Comm &mpi_comm_domain, const dftfe::uInt verbosity)

dftfe::uInt	lengthOfHistory ()

void	computeAndersonMixingCoeff (const std::vector< mixingVariable > mixingVariablesList)
	Computes the mixing coefficients.

void	computeAdaptiveAndersonMixingParameter ()
	Computes the adaptive mixing parameter.

void	popOldHistory (dftfe::uInt mixingHistory)
	Deletes the old history if the length exceeds max length of history.

void	clearHistory ()
	Clears all the the history.

void	addMixingVariable (const mixingVariable mixingVariableList, const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &weightDotProducts, const bool performMPIReduce, const double mixingValue, const bool adaptMixingValue)
	This function is used to add the mixing variables and its corresponding JxW values For dependent variables which are not used in mixing, the weightDotProducts is set to a vector of size zero. Later the dependent variables can be mixed with the same mixing coefficients.

void	addVariableToInHist (const mixingVariable mixingVariableName, const double *inputVariableToInHist, const dftfe::uInt length)
	Adds to the input history.

void	addVariableToResidualHist (const mixingVariable mixingVariableName, const double *inputVariableToResidualHist, const dftfe::uInt length)
	Adds to the residual history.

void	mixVariable (const mixingVariable mixingVariableName, double *outputVariable, const dftfe::uInt lenVar)
	Computes the input for the next iteration based on the anderson coefficients.

void	getOptimizedResidual (const mixingVariable mixingVariableName, double *outputVariable, const dftfe::uInt lenVar)

void	mixPreconditionedResidual (const mixingVariable mixingVariableName, double inputVariable, double outputVariable, const dftfe::uInt lenVar)

Public Attributes
std::map< mixingVariable, std::deque< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > >	d_variableHistoryIn

std::map< mixingVariable, std::deque< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > >	d_variableHistoryResidual

Private Member Functions
void	computeMixingMatrices (const std::deque< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &inHist, const std::deque< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &outHist, const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &weightDotProducts, const bool isPerformMixing, const bool isMPIAllReduce, std::vector< double > &A, std::vector< double > &c)
	Computes the matrix A and c vector that will be needed for anderson mixing. This function computes the A and c values for each variable which will be then added up in computeAndersonMixingCoeff()

Private Attributes
std::vector< double >	d_A

std::vector< double >	d_c

double	d_cFinal

std::map< mixingVariable, dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > >	d_vectorDotProductWeights

std::map< mixingVariable, bool >	d_performMPIReduce

const MPI_Comm	d_mpi_comm_domain

const MPI_Comm	d_mpi_comm_parent

std::map< mixingVariable, double >	d_mixingParameter

std::map< mixingVariable, bool >	d_adaptMixingParameter

bool	d_anyMixingParameterAdaptive

bool	d_adaptiveMixingParameterDecLastIteration

bool	d_adaptiveMixingParameterDecAllIterations

bool	d_adaptiveMixingParameterIncAllIterations

dftfe::uInt	d_mixingHistory

std::map< mixingVariable, bool >	d_performMixing

const dftfe::Int	d_verbosity

dealii::ConditionalOStream	pcout
	conditional stream object

Detailed Description

This class performs the anderson mixing in a variable agnostic way This class takes can take different input variables as input in a std::vector format and computes the mixing coefficients These coefficients can then be used to compute the new variable at the start of the SCF.

Author: Vishal Subramanian

Constructor & Destructor Documentation

◆ MixingScheme()

dftfe::MixingScheme::MixingScheme	(	const MPI_Comm &	mpi_comm_parent,
		const MPI_Comm &	mpi_comm_domain,
		const dftfe::uInt	verbosity )

Member Function Documentation

◆ addMixingVariable()

void dftfe::MixingScheme::addMixingVariable	(	const mixingVariable	mixingVariableList,
		const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &	weightDotProducts,
		const bool	performMPIReduce,
		const double	mixingValue,
		const bool	adaptMixingValue )

This function is used to add the mixing variables and its corresponding JxW values For dependent variables which are not used in mixing, the weightDotProducts is set to a vector of size zero. Later the dependent variables can be mixed with the same mixing coefficients.

◆ addVariableToInHist()

void dftfe::MixingScheme::addVariableToInHist	(	const mixingVariable	mixingVariableName,
		const double *	inputVariableToInHist,
		const dftfe::uInt	length )

Adds to the input history.

◆ addVariableToResidualHist()

void dftfe::MixingScheme::addVariableToResidualHist	(	const mixingVariable	mixingVariableName,
		const double *	inputVariableToResidualHist,
		const dftfe::uInt	length )

Adds to the residual history.

◆ clearHistory()

void dftfe::MixingScheme::clearHistory ( )

Clears all the the history.

◆ computeAdaptiveAndersonMixingParameter()

void dftfe::MixingScheme::computeAdaptiveAndersonMixingParameter ( )

Computes the adaptive mixing parameter.

◆ computeAndersonMixingCoeff()

void dftfe::MixingScheme::computeAndersonMixingCoeff ( const std::vector< mixingVariable > mixingVariablesList )

Computes the mixing coefficients.

◆ computeMixingMatrices()

void dftfe::MixingScheme::computeMixingMatrices	(	const std::deque< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &	inHist,
		const std::deque< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &	outHist,
		const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &	weightDotProducts,
		const bool	isPerformMixing,
		const bool	isMPIAllReduce,
		std::vector< double > &	A,
		std::vector< double > &	c )

private

Computes the matrix A and c vector that will be needed for anderson mixing. This function computes the A and c values for each variable which will be then added up in computeAndersonMixingCoeff()

◆ getOptimizedResidual()

void dftfe::MixingScheme::getOptimizedResidual	(	const mixingVariable	mixingVariableName,
		double *	outputVariable,
		const dftfe::uInt	lenVar )

◆ lengthOfHistory()

dftfe::uInt dftfe::MixingScheme::lengthOfHistory ( )

◆ mixPreconditionedResidual()

void dftfe::MixingScheme::mixPreconditionedResidual	(	const mixingVariable	mixingVariableName,
		double *	inputVariable,
		double *	outputVariable,
		const dftfe::uInt	lenVar )

◆ mixVariable()

void dftfe::MixingScheme::mixVariable	(	const mixingVariable	mixingVariableName,
		double *	outputVariable,
		const dftfe::uInt	lenVar )

Computes the input for the next iteration based on the anderson coefficients.

◆ popOldHistory()

void dftfe::MixingScheme::popOldHistory ( dftfe::uInt mixingHistory )

Deletes the old history if the length exceeds max length of history.

Member Data Documentation

◆ d_A

std::vector<double> dftfe::MixingScheme::d_A

private

◆ d_adaptiveMixingParameterDecAllIterations

bool dftfe::MixingScheme::d_adaptiveMixingParameterDecAllIterations

private

◆ d_adaptiveMixingParameterDecLastIteration

bool dftfe::MixingScheme::d_adaptiveMixingParameterDecLastIteration

private

◆ d_adaptiveMixingParameterIncAllIterations

bool dftfe::MixingScheme::d_adaptiveMixingParameterIncAllIterations

private

◆ d_adaptMixingParameter

std::map<mixingVariable, bool> dftfe::MixingScheme::d_adaptMixingParameter

private

◆ d_anyMixingParameterAdaptive

bool dftfe::MixingScheme::d_anyMixingParameterAdaptive

private

◆ d_c

std::vector<double> dftfe::MixingScheme::d_c

private

◆ d_cFinal

double dftfe::MixingScheme::d_cFinal

private

◆ d_mixingHistory

dftfe::uInt dftfe::MixingScheme::d_mixingHistory

private

◆ d_mixingParameter

std::map<mixingVariable, double> dftfe::MixingScheme::d_mixingParameter

private

◆ d_mpi_comm_domain

const MPI_Comm dftfe::MixingScheme::d_mpi_comm_domain

private

◆ d_mpi_comm_parent

const MPI_Comm dftfe::MixingScheme::d_mpi_comm_parent

private

◆ d_performMixing

std::map<mixingVariable, bool> dftfe::MixingScheme::d_performMixing

private

◆ d_performMPIReduce

std::map<mixingVariable, bool> dftfe::MixingScheme::d_performMPIReduce

private

◆ d_variableHistoryIn

std::map< mixingVariable, std::deque< dftfe::utils::MemoryStorage<double, dftfe::utils::MemorySpace::HOST> > > dftfe::MixingScheme::d_variableHistoryIn

◆ d_variableHistoryResidual

std::map< mixingVariable, std::deque< dftfe::utils::MemoryStorage<double, dftfe::utils::MemorySpace::HOST> > > dftfe::MixingScheme::d_variableHistoryResidual

◆ d_vectorDotProductWeights

std::map< mixingVariable, dftfe::utils::MemoryStorage<double, dftfe::utils::MemorySpace::HOST> > dftfe::MixingScheme::d_vectorDotProductWeights

private

◆ d_verbosity

const dftfe::Int dftfe::MixingScheme::d_verbosity

private

◆ pcout

dealii::ConditionalOStream dftfe::MixingScheme::pcout

private

conditional stream object

The documentation for this class was generated from the following file:

workspace/include/mixingClass.h

Public Member Functions

Public Attributes

Private Member Functions

Private Attributes

Detailed Description

Constructor & Destructor Documentation

◆ MixingScheme()

Member Function Documentation

◆ addMixingVariable()

◆ addVariableToInHist()

◆ addVariableToResidualHist()

◆ clearHistory()

◆ computeAdaptiveAndersonMixingParameter()

◆ computeAndersonMixingCoeff()

◆ computeMixingMatrices()

◆ getOptimizedResidual()

◆ lengthOfHistory()

◆ mixPreconditionedResidual()

◆ mixVariable()

◆ popOldHistory()

Member Data Documentation

◆ d_A

◆ d_adaptiveMixingParameterDecAllIterations

◆ d_adaptiveMixingParameterDecLastIteration

◆ d_adaptiveMixingParameterIncAllIterations

◆ d_adaptMixingParameter

◆ d_anyMixingParameterAdaptive

◆ d_c

◆ d_cFinal

◆ d_mixingHistory

◆ d_mixingParameter

◆ d_mpi_comm_domain

◆ d_mpi_comm_parent

◆ d_performMixing

◆ d_performMPIReduce

◆ d_variableHistoryIn

◆ d_variableHistoryResidual

◆ d_vectorDotProductWeights

◆ d_verbosity

◆ pcout