Template for Anderson mixing iterator algorithm. More...

#include <AmIteratorTmpl.h>

Inheritance diagram for Pscf::AmIteratorTmpl< Iterator, T >:

Public Member Functions
	AmIteratorTmpl ()
	Constructor.

	~AmIteratorTmpl ()
	Destructor.

void	readParameters (std::istream &in)
	Read all parameters and initialize.

int	solve (bool isContinuation=false)
	Iterate to a solution.

void	outputTimers (std::ostream &out)
	Log output timing results.

void	clearTimers ()
	Clear timers.

std::string	errorType () const
	Obtain error type.

Protected Member Functions
void	setMaxItr (int maxItr)
	Set value of maxItr.

void	setMaxHist (int maxHist)
	Set value of maxHist (number of retained previous states)

void	setErrorType (std::string errorType)
	Set and validate value of errorType string.

void	readErrorType (std::istream &in)
	Read and validate the optional errorType string parameter.

virtual bool	isValidErrorType ()
	Checks if a string is a valid error type.

virtual double	norm (T const &hist)
	Find the L2 norm of a vector.

void	allocateAM ()
	Allocate memory required by AM algorithm, if necessary.

virtual void	clear ()
	Clear information about history.

virtual void	setup (bool isContinuation)
	Initialize just before entry to iterative loop.

virtual double	computeError (T &residTrial, T &fieldTrial, std::string errorType, int verbose)
	Compute and return error used to test for convergence.

double	computeError (int verbose)
	Compute and return error used to test for convergence.

virtual double	computeLambda (double r)
	Compute mixing parameter for correction step of Anderson mixing.

T const &	residual () const
	Return the current residual vector by const reference.

T const &	field () const
	Return the current field or state vector by const reference.

int	verbose () const
	Verbosity level, allowed values 0, 1, or 2.

int	totalItr ()
	Return the total number of iterations needed to converge.

double	timerTotal ()
	Get total time.

double	timerMDE ()
	Get time solving modified diffusion equation (MDE).

double	timerAM ()
	Get total time for AM algorithm, excluding MDE solution.

double	timerResid ()
	Get time computing residual.

double	timerError ()
	Get time evaluating scalar error.

double	timerCoeff ()
	Get time evaluating Anderson mixing coefficients.

double	timerOmega ()
	Get time updating w fields.

bool	isAllocatedAM () const
	Have data structures required by the AM algorithm been allocated?

template<typename Type >
ScalarParam< Type > &	read (std::istream &in, const char *label, Type &value)
	Add and read a new required ScalarParam < Type > object.

template<typename Type >
ScalarParam< Type > &	readOptional (std::istream &in, const char *label, Type &value)
	Add and read a new optional ScalarParam < Type > object.

Protected Attributes
std::string	errorType_
	Type of error criterion used to test convergence.

Detailed Description

template<typename Iterator, typename T>
class Pscf::AmIteratorTmpl< Iterator, T >

Template for Anderson mixing iterator algorithm.

Anderson mixing is an algorithm for solving a system of N nonlinear equations of the form r_{i}(x) = 0 for i = 0, ..., N-1, where x denotes a vector or array of unknown coordinate values. A vector of array of unknowns is referred here the "field" vector, while a vector or array of values of the errors r_{0},..., r_{N-1} is referred to as the residual vector.

The template parameter Iterator is a base class that must be derived from Util::ParamComposite, and must declare a virtual solve(bool) function with the same interface as that declared here.

The template type parameter T is the type of the data structure used to store both field and residual vectors.

Definition at line 44 of file AmIteratorTmpl.h.

Constructor & Destructor Documentation

◆ AmIteratorTmpl()

template<typename Iterator , typename T >

Pscf::AmIteratorTmpl< Iterator, T >::AmIteratorTmpl ( )

Constructor.

Definition at line 32 of file AmIteratorTmpl.tpp.

◆ ~AmIteratorTmpl()

template<typename Iterator , typename T >

Pscf::AmIteratorTmpl< Iterator, T >::~AmIteratorTmpl ( )

Destructor.

Definition at line 50 of file AmIteratorTmpl.tpp.

Member Function Documentation

◆ readParameters()

template<typename Iterator , typename T >

void Pscf::AmIteratorTmpl< Iterator, T >::readParameters ( std::istream & in )

Read all parameters and initialize.

Parameters

in	input filestream

Definition at line 57 of file AmIteratorTmpl.tpp.

◆ solve()

template<typename Iterator , typename T >

int Pscf::AmIteratorTmpl< Iterator, T >::solve ( bool isContinuation = false )

Iterate to a solution.

Parameters

isContinuation true iff continuation within a sweep

Returns: 0 for convergence, 1 for failure

Definition at line 92 of file AmIteratorTmpl.tpp.

References UTIL_CHECK.

◆ outputTimers()

template<typename Iterator , typename T >

void Pscf::AmIteratorTmpl< Iterator, T >::outputTimers ( std::ostream & out )

Log output timing results.

Definition at line 638 of file AmIteratorTmpl.tpp.

◆ clearTimers()

template<typename Iterator , typename T >

void Pscf::AmIteratorTmpl< Iterator, T >::clearTimers ( )

Clear timers.

Definition at line 682 of file AmIteratorTmpl.tpp.

◆ errorType()

template<typename Iterator , typename T >

std::string Pscf::AmIteratorTmpl< Iterator, T >::errorType ( ) const

Obtain error type.

Definition at line 538 of file AmIteratorTmpl.h.

◆ setMaxItr()

template<typename Iterator , typename T >

void Pscf::AmIteratorTmpl< Iterator, T >::setMaxItr ( int maxItr )

protected

Set value of maxItr.

Provided to allow subclasses to set a modified default value before calling readParameters, in which maxItr is optional. Global default, set in constructor, is maxItr = 200.

Parameters

maxItr maximum number of iterations attempted

Definition at line 230 of file AmIteratorTmpl.tpp.

◆ setMaxHist()

template<typename Iterator , typename T >

void Pscf::AmIteratorTmpl< Iterator, T >::setMaxHist ( int maxHist )

protected

Set value of maxHist (number of retained previous states)

Provided to allow subclasses to set a modified default value before calling readParameters, in which maxItr is optional. Global default, set in constructor, is maxHist = 50.

Parameters

maxHist maximum number of retained previous states

Definition at line 237 of file AmIteratorTmpl.tpp.

◆ setErrorType()

template<typename Iterator , typename T >

void Pscf::AmIteratorTmpl< Iterator, T >::setErrorType ( std::string errorType )

protected

Set and validate value of errorType string.

Provided to allow subclasses to set a modified default value before calling readParameters, in which errorType is optional. Global default, set in constructor, is relNormResid = 50.

Parameters

errorType error type string

Definition at line 244 of file AmIteratorTmpl.tpp.

References UTIL_THROW.

◆ readErrorType()

template<typename Iterator , typename T >

void Pscf::AmIteratorTmpl< Iterator, T >::readErrorType ( std::istream & in )

protected

Read and validate the optional errorType string parameter.

Parameters

in	input filestream

Definition at line 264 of file AmIteratorTmpl.tpp.

References UTIL_THROW.

◆ isValidErrorType()

template<typename Iterator , typename T >

bool Pscf::AmIteratorTmpl< Iterator, T >::isValidErrorType ( )

protectedvirtual

Checks if a string is a valid error type.

Virtual to allow extension of allowed error type string values.

Returns: true if type is valid, false otherwise.

Definition at line 288 of file AmIteratorTmpl.tpp.

◆ norm()

template<typename Iterator , typename T >

double Pscf::AmIteratorTmpl< Iterator, T >::norm ( T const & hist )

protectedvirtual

Find the L2 norm of a vector.

The default implementation calls dotProduct internally. Virtual to allow more optimized versions.

Parameters

hist	residual vector

Definition at line 542 of file AmIteratorTmpl.tpp.

◆ allocateAM()

template<typename Iterator , typename T >

void Pscf::AmIteratorTmpl< Iterator, T >::allocateAM ( )

protected

Allocate memory required by AM algorithm, if necessary.

If the required memory has been allocated previously, this function does nothing and returns.

Definition at line 311 of file AmIteratorTmpl.tpp.

◆ clear()

template<typename Iterator , typename T >

void Pscf::AmIteratorTmpl< Iterator, T >::clear ( )

protectedvirtual

Clear information about history.

This function clears the the history and basis vector ring buffer containers.

Definition at line 342 of file AmIteratorTmpl.tpp.

References Util::Log::file().

◆ setup()

template<typename Iterator , typename T >

void Pscf::AmIteratorTmpl< Iterator, T >::setup ( bool isContinuation )

protectedvirtual

Initialize just before entry to iterative loop.

This function is called by the solve function before entering the loop over iterations. The default functions calls allocateAM() if isAllocatedAM() is false, and otherwise calls clear() if isContinuation is false.

Parameters

isContinuation true iff continuation within a sweep

Reimplemented in Pscf::R1d::AmIterator, Pscf::Rpc::AmCompressor< D >, Pscf::Rpc::AmIteratorBasis< D >, Pscf::Rpc::LrAmCompressor< D >, Pscf::Rpg::AmCompressor< D >, Pscf::Rpg::AmIteratorBasis< D >, Pscf::Rpg::AmIteratorGrid< D >, Pscf::Rpg::LrAmCompressor< D >, and Pscf::Rpg::LrAmPreCompressor< D >.

Definition at line 506 of file AmIteratorTmpl.tpp.

◆ computeError() [1/2]

template<typename Iterator , typename T >

double Pscf::AmIteratorTmpl< Iterator, T >::computeError	(	T &	residTrial,
		T &	fieldTrial,
		std::string	errorType,
		int	verbose )

protectedvirtual

Compute and return error used to test for convergence.

Parameters

residTrial	current residual vector
fieldTrial	current field vector
errorType	type of error
verbose	verbosity level of output report.

Returns: error measure used to test for convergence.

Definition at line 584 of file AmIteratorTmpl.tpp.

References Util::Log::file(), UTIL_CHECK, and UTIL_THROW.

◆ computeError() [2/2]

template<typename Iterator , typename T >

double Pscf::AmIteratorTmpl< Iterator, T >::computeError ( int verbose )

protected

Compute and return error used to test for convergence.

Parameters

verbose verbosity level of output report

Returns: error measure used to test for convergence.

Definition at line 632 of file AmIteratorTmpl.tpp.

◆ computeLambda()

template<typename Iterator , typename T >

double Pscf::AmIteratorTmpl< Iterator, T >::computeLambda ( double r )

protectedvirtual

Compute mixing parameter for correction step of Anderson mixing.

Compute mixing parameter for mixing step of an Anderson mixing algorithm.

Parameters

r	ramping parameter: lambda = 1 - r^Nh for Nh < maxHist.

Returns: lambda mixing parameter.

(virtual)

Reimplemented in Pscf::Rpc::AmCompressor< D >, and Pscf::Rpg::AmCompressor< D >.

Definition at line 527 of file AmIteratorTmpl.tpp.

◆ residual()

template<typename Iterator , typename T >

T const & Pscf::AmIteratorTmpl< Iterator, T >::residual ( ) const

protected

Return the current residual vector by const reference.

Definition at line 510 of file AmIteratorTmpl.h.

◆ field()

template<typename Iterator , typename T >

T const & Pscf::AmIteratorTmpl< Iterator, T >::field ( ) const

protected

Return the current field or state vector by const reference.

Definition at line 517 of file AmIteratorTmpl.h.

◆ verbose()

template<typename Iterator , typename T >

int Pscf::AmIteratorTmpl< Iterator, T >::verbose ( ) const

protected

Verbosity level, allowed values 0, 1, or 2.

Definition at line 524 of file AmIteratorTmpl.h.

◆ totalItr()

template<typename Iterator , typename T >

int Pscf::AmIteratorTmpl< Iterator, T >::totalItr ( )

protected

Return the total number of iterations needed to converge.

Definition at line 545 of file AmIteratorTmpl.h.

◆ timerTotal()

template<typename Iterator , typename T >

double Pscf::AmIteratorTmpl< Iterator, T >::timerTotal ( )

protected

Get total time.

Definition at line 594 of file AmIteratorTmpl.h.

◆ timerMDE()

template<typename Iterator , typename T >

double Pscf::AmIteratorTmpl< Iterator, T >::timerMDE ( )

protected

Get time solving modified diffusion equation (MDE).

Definition at line 552 of file AmIteratorTmpl.h.

◆ timerAM()

template<typename Iterator , typename T >

double Pscf::AmIteratorTmpl< Iterator, T >::timerAM ( )

protected

Get total time for AM algorithm, excluding MDE solution.

Definition at line 559 of file AmIteratorTmpl.h.

◆ timerResid()

template<typename Iterator , typename T >

double Pscf::AmIteratorTmpl< Iterator, T >::timerResid ( )

protected

Get time computing residual.

Definition at line 566 of file AmIteratorTmpl.h.

◆ timerError()

template<typename Iterator , typename T >

double Pscf::AmIteratorTmpl< Iterator, T >::timerError ( )

protected

Get time evaluating scalar error.

Definition at line 573 of file AmIteratorTmpl.h.

◆ timerCoeff()

template<typename Iterator , typename T >

double Pscf::AmIteratorTmpl< Iterator, T >::timerCoeff ( )

protected

Get time evaluating Anderson mixing coefficients.

Definition at line 580 of file AmIteratorTmpl.h.

◆ timerOmega()

template<typename Iterator , typename T >

double Pscf::AmIteratorTmpl< Iterator, T >::timerOmega ( )

protected

Get time updating w fields.

Definition at line 587 of file AmIteratorTmpl.h.

◆ isAllocatedAM()

template<typename Iterator , typename T >

bool Pscf::AmIteratorTmpl< Iterator, T >::isAllocatedAM ( ) const

protected

Have data structures required by the AM algorithm been allocated?

Definition at line 531 of file AmIteratorTmpl.h.

◆ read()

template<typename Iterator , typename T >

template<typename Type >

ScalarParam< Type > & Util::ParamComposite::read	(	std::istream &	in,
		const char *	label,
		Type &	value )

protected

Add and read a new required ScalarParam < Type > object.

This is equivalent to ScalarParam<Type>(in, label, value, true).

Parameters

in	input stream for reading
label	Label string
value	reference to new ScalarParam< Type >

Definition at line 305 of file ParamComposite.h.

Referenced by pscfpp.command.Script::__init__(), pscfpp.field.Field::__init__(), pscfpp.output.Thermo::__init__(), pscfpp.param.Array::__init__(), pscfpp.param.Composite::__init__(), and pscfpp.param.Matrix::__init__().

◆ readOptional()

template<typename Iterator , typename T >

template<typename Type >

ScalarParam< Type > & Util::ParamComposite::readOptional	(	std::istream &	in,
		const char *	label,
		Type &	value )

inlineprotected

Add and read a new optional ScalarParam < Type > object.

This is equivalent to ScalarParam<Type>(in, label, value, false).

Parameters

in	input stream for reading
label	Label string
value	reference to new ScalarParam< Type >

Definition at line 319 of file ParamComposite.h.

Member Data Documentation

◆ errorType_

template<typename Iterator , typename T >

std::string Pscf::AmIteratorTmpl< Iterator, T >::errorType_

protected

Type of error criterion used to test convergence.

Definition at line 91 of file AmIteratorTmpl.h.

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

Public Member Functions

Protected Member Functions

Protected Attributes

Detailed Description

Constructor & Destructor Documentation

◆ AmIteratorTmpl()

◆ ~AmIteratorTmpl()

Member Function Documentation

◆ readParameters()

◆ solve()

◆ outputTimers()

◆ clearTimers()

◆ errorType()

◆ setMaxItr()

◆ setMaxHist()

◆ setErrorType()

◆ readErrorType()

◆ isValidErrorType()

◆ norm()

◆ allocateAM()

◆ clear()

◆ setup()

◆ computeError() [1/2]

◆ computeError() [2/2]

◆ computeLambda()

◆ residual()

◆ field()

◆ verbose()

◆ totalItr()

◆ timerTotal()

◆ timerMDE()

◆ timerAM()

◆ timerResid()

◆ timerError()

◆ timerCoeff()

◆ timerOmega()

◆ isAllocatedAM()

◆ read()

◆ readOptional()

Member Data Documentation

◆ errorType_