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

#include <AmIteratorBasis.h>

Inheritance diagram for Pscf::Rp::AmIteratorBasis< D, T >:

Public Types
using	IteratorT = typename T::Iterator
	Alias for iterator type.
using	VectorT = DArray<double>
	Alias for type of residual and state vectors.
using	AmIterTmplT = AmIteratorTmpl< IteratorT, VectorT >
	Alias for base class.

Public Member Functions
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::AmIteratorTmpl< T::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
	AmIteratorBasis (typename T::System &system)
	Constructor.
virtual	~AmIteratorBasis ()
	Destructor.
void	setup (bool isContinuation) override
	Setup iterator just before entering iteration loop.
Protected Member Functions inherited from Pscf::AmIteratorTmpl< T::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	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< T::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 T>
class Pscf::Rp::AmIteratorBasis< D, T >

Anderson Mixing iterator with imposed space-group symmetry.

This variant of the Anderson mixing algorithm uses an expansion in symmetry-adapted Fourier basis functions to represent all fields, thus automatically imposing a user-specified space group symmetry. Specializations of this class template are used as base classes for two closely analogous class templates, also named AmIteratorBasis, that are defined in Rpc and Rpg namespaces and used in the pscf_rpc and pscf_rpg programs, respectively.

Template parameters:

D : dimension
T : Types class, Rpc::Types<D> or Rpg::Types<D>

See also: Manual Page; AM Iteration Algorithm

Definition at line 42 of file scft/iterator/AmIteratorBasis.h.

Member Typedef Documentation

◆ IteratorT

template<int D, class T>

using Pscf::Rp::AmIteratorBasis< D, T >::IteratorT = typename T::Iterator

Alias for iterator type.

Definition at line 49 of file scft/iterator/AmIteratorBasis.h.

◆ VectorT

template<int D, class T>

using Pscf::Rp::AmIteratorBasis< D, T >::VectorT = DArray<double>

Alias for type of residual and state vectors.

Definition at line 52 of file scft/iterator/AmIteratorBasis.h.

◆ AmIterTmplT

template<int D, class T>

using Pscf::Rp::AmIteratorBasis< D, T >::AmIterTmplT = AmIteratorTmpl< IteratorT, VectorT >

Alias for base class.

Definition at line 55 of file scft/iterator/AmIteratorBasis.h.

Constructor & Destructor Documentation

◆ AmIteratorBasis()

template<int D, class T>

Pscf::Rp::AmIteratorBasis< D, T >::AmIteratorBasis ( typename T::System & system )

protected

Constructor.

Parameters

system System object associated with this iterator.

Definition at line 34 of file AmIteratorBasis.tpp.

References Util::ParamComposite::setClassName().

◆ ~AmIteratorBasis()

template<int D, class T>

Pscf::Rp::AmIteratorBasis< D, T >::~AmIteratorBasis ( )

protectedvirtual

Destructor.

Definition at line 48 of file AmIteratorBasis.tpp.

Member Function Documentation

◆ readParameters()

template<int D, class T>

void Pscf::Rp::AmIteratorBasis< D, T >::readParameters ( std::istream & in )

overridevirtual

Read all parameters and initialize.

Parameters

in	input filestream

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

Definition at line 55 of file AmIteratorBasis.tpp.

References Pscf::AmIteratorTmpl< IteratorT, VectorT >::readErrorType(), and Pscf::AmIteratorTmpl< IteratorT, VectorT >::readParameters().

◆ outputTimers()

template<int D, class T>

void Pscf::Rp::AmIteratorBasis< D, T >::outputTimers ( std::ostream & out ) const

override

Output timing results to log file.

Parameters

out	output stream for timer report

Definition at line 110 of file AmIteratorBasis.tpp.

References Pscf::AmIteratorTmpl< IteratorT, VectorT >::outputTimers().

◆ setup()

template<int D, class T>

void Pscf::Rp::AmIteratorBasis< D, T >::setup ( bool isContinuation )

overrideprotectedvirtual

Setup iterator just before entering iteration loop.

Parameters

isContinuation Is this a continuation within a sweep?

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

Definition at line 121 of file AmIteratorBasis.tpp.

References Pscf::AmIteratorTmpl< IteratorT, VectorT >::setup().

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

◆ IteratorT

◆ VectorT

◆ AmIterTmplT

Constructor & Destructor Documentation

◆ AmIteratorBasis()

◆ ~AmIteratorBasis()

Member Function Documentation

◆ readParameters()

◆ outputTimers()

◆ setup()