Anderson mixing compressor with linear-response correction step. More...

#include <LrAmCompressor.h>

Inheritance diagram for Pscf::Rp::LrAmCompressor< D, T, V >:

Public Types
using	VectorT = V
	Type of field and residual vectors.

Public Member Functions
void	readParameters (std::istream &in) override
	Read body of parameter file block and initialize.
void	setup (bool isContinuation) override
	Initialize just before entry to iterative loop.
int	compress () override
	Compress to obtain partial saddle point field.
void	outputTimers (std::ostream &out) const override
	Return compressor time contributions.
void	clearTimers () override
	Clear all timers and MDE solution counter.
Public Member Functions inherited from Pscf::AmIteratorTmpl< T::Compressor, V >
	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
	LrAmCompressor (typename T::System &system)
	Constructor.
	~LrAmCompressor ()=default
	Destructor.
Protected Member Functions inherited from Pscf::AmIteratorTmpl< T::Compressor, V >
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 (V &residTrial, V &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.
V const &	residual () const
	Get the current residual vector by const reference.
V 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::Compressor, V >
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 V>
class Pscf::Rp::LrAmCompressor< D, T, V >

Anderson mixing compressor with linear-response correction step.

Class LrAmCompressor implements an Anderson mixing algorithm in which the second "correction" step is treated as a quasi-Newton step, while the Jacobian is approximated by the linear response of a hypothetical homogenous liquid. The residual is an r-grid vector in which each element represents the deviation of the sum of volume fractions from unity.

Specializations of this class template are used as base classes for two closely analogous class templates, also named LrAmCompressor, that are defined in Rpc and Rpg namespaces for use in the pscf_rpc and pscf_rpg programs, respectively.

Template parameters:

D : dimension
Types : class that contains type aliases, e.g., Rpc::Types<D>

See also: Manual Page

Definition at line 44 of file fts/compressor/LrAmCompressor.h.

Member Typedef Documentation

◆ VectorT

template<int D, class T, class V>

using Pscf::Rp::LrAmCompressor< D, T, V >::VectorT = V

Type of field and residual vectors.

Definition at line 51 of file fts/compressor/LrAmCompressor.h.

Constructor & Destructor Documentation

◆ LrAmCompressor()

template<int D, class T, class V>

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

protected

Constructor.

Parameters

system parent System object

Definition at line 26 of file LrAmCompressor.tpp.

References Util::ParamComposite::setClassName().

◆ ~LrAmCompressor()

template<int D, class T, class V>

Pscf::Rp::LrAmCompressor< D, T, V >::~LrAmCompressor ( )

protecteddefault

Destructor.

Member Function Documentation

◆ readParameters()

template<int D, class T, class V>

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

overridevirtual

Read body of parameter file block and initialize.

Parameters

in	input parameter file stream

Reimplemented from Pscf::AmIteratorTmpl< T::Compressor, V >.

Definition at line 39 of file LrAmCompressor.tpp.

References Pscf::AmIteratorTmpl< CompressorT, VectorT >::errorType_, Pscf::AmIteratorTmpl< CompressorT, VectorT >::maxItr_, Pscf::AmIteratorTmpl< CompressorT, VectorT >::readErrorType(), Pscf::AmIteratorTmpl< CompressorT, VectorT >::readParameters(), and Pscf::AmIteratorTmpl< CompressorT, VectorT >::verbose_.

◆ setup()

template<int D, class T, class V>

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

overridevirtual

Initialize just before entry to iterative loop.

This function is called by the solve function before entering the loop over iterations. It stores the initial values of the fields prior to iteration.

Parameters

isContinuation true iff continuation within a sweep

Reimplemented from Pscf::AmIteratorTmpl< T::Compressor, V >.

Definition at line 55 of file LrAmCompressor.tpp.

◆ compress()

template<int D, class T, class V>

int Pscf::Rp::LrAmCompressor< D, T, V >::compress ( )

override

Compress to obtain partial saddle point field.

Returns: 0 for convergence, 1 for failure

Definition at line 96 of file LrAmCompressor.tpp.

◆ outputTimers()

template<int D, class T, class V>

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

override

Return compressor time contributions.

Parameters

out	output stream

Definition at line 106 of file LrAmCompressor.tpp.

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

◆ clearTimers()

template<int D, class T, class V>

void Pscf::Rp::LrAmCompressor< D, T, V >::clearTimers ( )

override

Clear all timers and MDE solution counter.

Definition at line 117 of file LrAmCompressor.tpp.

References Pscf::AmIteratorTmpl< CompressorT, VectorT >::clearTimers().

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

◆ VectorT

Constructor & Destructor Documentation

◆ LrAmCompressor()

◆ ~LrAmCompressor()

Member Function Documentation

◆ readParameters()

◆ setup()

◆ compress()

◆ outputTimers()

◆ clearTimers()