Rpg implementation of the Anderson Mixing iterator. More...

#include <AmIteratorBasis.h>

Inheritance diagram for Pscf::Rpg::AmIteratorBasis< D >:

Public Member Functions
	AmIteratorBasis (System< D > &system)
	Constructor.

	~AmIteratorBasis ()
	Destructor.

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

void	outputTimers (std::ostream &out)
	Output timing results to log file.

GArray< ParameterType >	getParameterTypes ()
	Return specialized sweep parameter types to add to the Sweep object.

void	setParameter (std::string name, DArray< int > ids, double value, bool &success)
	Set the value of a specialized sweep parameter.

double	getParameter (std::string name, DArray< int > ids, bool &success) const
	Get the value of a specialized sweep parameter.

void	setParameter (std::string name, DArray< int > ids, double value)
	Set the value of a specialized sweep parameter.

double	getParameter (std::string name, DArray< int > ids) const
	Get the value of a specialized sweep parameter.

Public Member Functions inherited from Pscf::AmIteratorTmpl< Iterator< D >, DArray< double > >
	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	setup (bool isContinuation)
	Setup iterator just before entering iteration loop.

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

void	readParamCompositeOptional (std::istream &in, ParamComposite &child, bool next=true)
	Add and attempt to read an optional child ParamComposite.

template<typename Type , int N>
FSArrayParam< Type, N > &	readOptionalFSArray (std::istream &in, const char *label, FSArray< Type, N > &array, int size)
	Add and read an optional FSArray < Type, N > array parameter.

void	setClassName (const char *className)
	Set class name string.

Protected Member Functions inherited from Pscf::AmIteratorTmpl< Iterator< D >, DArray< double > >
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 (DArray< double > 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 double	computeError (DArray< double > &residTrial, DArray< double > &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.

DArray< double > const &	residual () const
	Return the current residual vector by const reference.

DArray< double > 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?

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

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

Additional Inherited Members
Protected Attributes inherited from Pscf::AmIteratorTmpl< Iterator< D >, DArray< double > >
std::string	errorType_
	Type of error criterion used to test convergence.

Detailed Description

template<int D>
class Pscf::Rpg::AmIteratorBasis< D >

Rpg implementation of the Anderson Mixing iterator.

Definition at line 33 of file rpg/scft/iterator/AmIteratorBasis.h.

Constructor & Destructor Documentation

◆ AmIteratorBasis()

template<int D>

Pscf::Rpg::AmIteratorBasis< D >::AmIteratorBasis ( System< D > & system )

Constructor.

Parameters

system parent system object

Definition at line 31 of file rpg/scft/iterator/AmIteratorBasis.tpp.

References Pscf::Rpg::AmIteratorBasis< D >::setClassName().

◆ ~AmIteratorBasis()

template<int D>

Pscf::Rpg::AmIteratorBasis< D >::~AmIteratorBasis ( )

Destructor.

Definition at line 41 of file rpg/scft/iterator/AmIteratorBasis.tpp.

Member Function Documentation

◆ readParameters()

template<int D>

void Pscf::Rpg::AmIteratorBasis< D >::readParameters ( std::istream & in )

Read all parameters and initialize.

Parameters

in	input filestream

Definition at line 46 of file rpg/scft/iterator/AmIteratorBasis.tpp.

References UTIL_CHECK.

◆ outputTimers()

template<int D>

void Pscf::Rpg::AmIteratorBasis< D >::outputTimers ( std::ostream & out )

Output timing results to log file.

Parameters

out	output stream for timer report

Definition at line 93 of file rpg/scft/iterator/AmIteratorBasis.tpp.

◆ getParameterTypes()

template<int D>

GArray< ParameterType > Pscf::Rpg::AmIteratorBasis< D >::getParameterTypes ( )

Return specialized sweep parameter types to add to the Sweep object.

Definition at line 471 of file rpg/scft/iterator/AmIteratorBasis.tpp.

◆ setParameter() [1/2]

template<int D>

void Pscf::Rpg::AmIteratorBasis< D >::setParameter	(	std::string	name,
		DArray< int >	ids,
		double	value,
		bool &	success )

Set the value of a specialized sweep parameter.

Parameters

name	name of the specialized parameter
ids	array of integer indices specifying the value to set
value	the value to which the parameter is set
success	boolean flag used to indicate if parameter was set

Definition at line 482 of file rpg/scft/iterator/AmIteratorBasis.tpp.

◆ getParameter() [1/2]

template<int D>

double Pscf::Rpg::AmIteratorBasis< D >::getParameter	(	std::string	name,
		DArray< int >	ids,
		bool &	success ) const

Get the value of a specialized sweep parameter.

Parameters

name	name of the specialized parameter
ids	array of integer indices specifying the value to get
success	boolean flag used to indicate if parameter was gotten

Definition at line 494 of file rpg/scft/iterator/AmIteratorBasis.tpp.

◆ setup()

template<int D>

void Pscf::Rpg::AmIteratorBasis< D >::setup ( bool isContinuation )

protectedvirtual

Setup iterator just before entering iteration loop.

Parameters

isContinuation Is this a continuation within a sweep?

Reimplemented from Pscf::AmIteratorTmpl< Iterator< D >, DArray< double > >.

Definition at line 105 of file rpg/scft/iterator/AmIteratorBasis.tpp.

◆ setParameter() [2/2]

template<int D>

void Pscf::ParameterModifier::setParameter	(	std::string	name,
		DArray< int >	ids,
		double	value )

Set the value of a specialized sweep parameter.

This is an overloaded version of the setParameter method above, which should be used only when the caller is certain that the specialized sweep parameter belongs to this ParameterModifier. An error will be thrown if the specialized parameter is not settable using this class.

Parameters

name	name of the specialized parameter
ids	array of integer indices specifying the value to set
value	the value to which the parameter is set

Definition at line 122 of file ParameterModifier.cpp.

◆ getParameter() [2/2]

template<int D>

double Pscf::ParameterModifier::getParameter	(	std::string	name,
		DArray< int >	ids ) const

Get the value of a specialized sweep parameter.

This is an overloaded version of the getParameter method above, which should be used only when the caller is certain that the specialized sweep parameter belongs to this ParameterModifier. An error will be thrown if the specialized parameter is not gettable using this class.

Parameters

name	name of the specialized parameter
ids	array of integer indices specifying the value to set

Definition at line 136 of file ParameterModifier.cpp.

◆ readOptional()

template<int D>

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.

◆ readParamCompositeOptional()

template<int D>

void Util::ParamComposite::readParamCompositeOptional	(	std::istream &	in,
		ParamComposite &	child,
		bool	next = true )

protected

Add and attempt to read an optional child ParamComposite.

Parameters

in	input stream for reading
child	child ParamComposite object
next	true if the indent level is one higher than parent.

Definition at line 292 of file ParamComposite.cpp.

◆ readOptionalFSArray()

template<int D>

template<typename Type , int N>

FSArrayParam< Type, N > & Util::ParamComposite::readOptionalFSArray	(	std::istream &	in,
		const char *	label,
		FSArray< Type, N > &	array,
		int	size )

inlineprotected

Add and read an optional FSArray < Type, N > array parameter.

Parameters

in	input stream for reading
label	Label string for new array
array	FSArray object
size	logical size of array

Returns: reference to the new FSArrayParam<Type, N> object

Definition at line 427 of file ParamComposite.h.

◆ setClassName()

template<int D>

void Util::ParamComposite::setClassName ( const char * className )

protected

Set class name string.

Should be set in subclass constructor.

Definition at line 900 of file ParamComposite.cpp.

Referenced by Pscf::Rpg::AmIteratorBasis< D >::AmIteratorBasis().

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

Public Member Functions

Protected Member Functions

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ AmIteratorBasis()

◆ ~AmIteratorBasis()

Member Function Documentation

◆ readParameters()

◆ outputTimers()

◆ getParameterTypes()

◆ setParameter() [1/2]

◆ getParameter() [1/2]

◆ setup()

◆ setParameter() [2/2]

◆ getParameter() [2/2]

◆ readOptional()

◆ readParamCompositeOptional()

◆ readOptionalFSArray()

◆ setClassName()