Anderson Mixing iterator with imposed space-group symmetry. More...

#include <AmIteratorBasis.h>

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

Public Types
using	AmTmpl = AmIteratorTmpl< Iterator<D>, DArray<double> >
	Alias for indirect base (grandparent) class.
Public Types inherited from Pscf::AmIteratorDArray< Iterator< D > >
using	AmTmpl
	Alias for base class template.

Public Member Functions
	AmIteratorBasis (System< D > &system)
	Constructor.
	~AmIteratorBasis ()
	Destructor.
void	readParameters (std::istream &in) override
	Read all parameters and initialize.
void	outputTimers (std::ostream &out) const override
	Output timing results to log file.
Public Member Functions inherited from Pscf::AmIteratorDArray< Iterator< D > >
	AmIteratorDArray ()=default
	Constructor.
	~AmIteratorDArray ()=default
	Destructor.
Public Member Functions inherited from Pscf::AmIteratorTmpl< Iterator, DArray< double > >
	AmIteratorTmpl ()
	Constructor.
	~AmIteratorTmpl ()
	Destructor.
int	solve (bool isContinuation=false)
	Iterate to a solution.
void	outputTimers (std::ostream &out) const
	Log output timing results.
void	clearTimers ()
	Clear timers.

Protected Member Functions
void	setup (bool isContinuation) override
	Setup iterator just before entering iteration loop.
int	verbose () const
	Verbosity level, allowed values 0, 1, or 2.
DArray< double > const &	residual () const
	Get the current residual vector by const reference.
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.
Protected Member Functions inherited from Pscf::AmIteratorTmpl< Iterator, DArray< double > >
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.
void	readMixingParameters (std::istream &in, bool useLambdaRamp=true)
	Read optional parameters used in default correction algorithm.
void	allocateAM ()
	Allocate memory required by AM algorithm, if necessary.
bool	isAllocatedAM () const
	Have data structures required by the AM algorithm been allocated?
virtual void	clear ()
	Clear information about history.
virtual double	computeError (DArray< double > &residTrial, DArray< double > &stateTrial, 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.
double	lambdaRampFactor ()
	Compute ramped prefactor of mixing parameter lambda.
virtual double	computeLambda ()
	Compute mixing parameter for correction step of Anderson mixing.
int	verbose () const
	Verbosity level, allowed values 0, 1, or 2.
std::string	errorType () const
	Get error type string.
DArray< double > const &	residual () const
	Get the current residual vector by const reference.
DArray< double > const &	state () const
	Return the current state vector by const reference.
int	totalItr ()
	Return the total number of iterations needed to converge.
double	timerTotal ()
	Get total time.
double	timerMDE ()
	Get time spent solving the modified diffusion equation (MDE).
double	timerAM ()
	Get total time for AM algorithm, excluding MDE solution.
double	timerResid ()
	Get time spent computing residual.
double	timerError ()
	Get time evaluating scalar error.
double	timerCoeff ()
	Get time spent evaluating Anderson mixing coefficients.
double	timerOmega ()
	Get time spent updating w states.

Additional Inherited Members
Protected Attributes inherited from Pscf::AmIteratorTmpl< Iterator, DArray< double > >
double	epsilon_
	Error tolerance.
int	maxItr_
	Maximum number of iterations to attempt.
int	maxHist_
	Maximum number of basis vectors in AM algorithm.
int	verbose_
	Verbosity level.
std::string	errorType_
	Type of error criterion used to test convergence.

Detailed Description

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

Anderson Mixing iterator with imposed space-group symmetry.

See also: Manual Page; AM Iteration Algorithm

Definition at line 39 of file rpc/scft/iterator/AmIteratorBasis.h.

Member Typedef Documentation

◆ AmTmpl

template<int D>

using Pscf::Rpc::AmIteratorBasis< D >::AmTmpl = AmIteratorTmpl< Iterator<D>, DArray<double> >

Alias for indirect base (grandparent) class.

Definition at line 71 of file rpc/scft/iterator/AmIteratorBasis.h.

Constructor & Destructor Documentation

◆ AmIteratorBasis()

template<int D>

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

Constructor.

Parameters

system System object associated with this iterator.

Definition at line 34 of file rpc/scft/iterator/AmIteratorBasis.tpp.

References Util::ParamComposite::setClassName().

◆ ~AmIteratorBasis()

template<int D>

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

Destructor.

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

Member Function Documentation

◆ readParameters()

template<int D>

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

overridevirtual

Read all parameters and initialize.

Parameters

in	input filestream

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

Definition at line 52 of file rpc/scft/iterator/AmIteratorBasis.tpp.

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

◆ outputTimers()

template<int D>

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

override

Output timing results to log file.

Parameters

out	output stream for timer report

Definition at line 102 of file rpc/scft/iterator/AmIteratorBasis.tpp.

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

◆ setup()

template<int D>

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

overrideprotectedvirtual

Setup iterator just before entering iteration loop.

Parameters

isContinuation Is this a continuation within a sweep?

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

Definition at line 113 of file rpc/scft/iterator/AmIteratorBasis.tpp.

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

◆ verbose()

template<int D>

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

protected

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

◆ residual()

template<int D>

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

protected

Get the current residual vector by const reference.

◆ 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().

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

Public Types

Public Member Functions

Protected Member Functions

Additional Inherited Members

Detailed Description

Member Typedef Documentation

◆ AmTmpl

Constructor & Destructor Documentation

◆ AmIteratorBasis()

◆ ~AmIteratorBasis()

Member Function Documentation

◆ readParameters()

◆ outputTimers()

◆ setup()

◆ verbose()

◆ residual()

◆ readOptional()

◆ readParamCompositeOptional()

◆ readOptionalFSArray()