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) const
	Output timing results to log file.
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) const
	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.
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?

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 32 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 setClassName().

◆ ~AmIteratorBasis()

template<int D>

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

Destructor.

Definition at line 40 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 45 of file rpg/scft/iterator/AmIteratorBasis.tpp.

References Pscf::AmIteratorTmpl< Iterator< D >, DArray< double > >::AmIteratorTmpl(), Pscf::AmIteratorTmpl< Iterator< D >, DArray< double > >::readErrorType(), readOptional(), readOptionalFSArray(), readParameters(), and UTIL_CHECK.

Referenced by readParameters().

◆ outputTimers()

template<int D>

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

Output timing results to log file.

Parameters

out	output stream for timer report

Definition at line 89 of file rpg/scft/iterator/AmIteratorBasis.tpp.

References Pscf::AmIteratorTmpl< Iterator< D >, DArray< double > >::AmIteratorTmpl(), and outputTimers().

Referenced by outputTimers().

◆ 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 101 of file rpg/scft/iterator/AmIteratorBasis.tpp.

References Pscf::AmIteratorTmpl< Iterator< D >, DArray< double > >::AmIteratorTmpl(), and setup().

Referenced by setup().

◆ 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.

Referenced by readParameters().

◆ 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.

Referenced by readParameters().

◆ 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 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()

◆ setup()

◆ readOptional()

◆ readParamCompositeOptional()

◆ readOptionalFSArray()

◆ setClassName()