McMove is an abstract base class for Monte Carlo moves. More...

#include <McMove.h>

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

Public Member Functions
	McMove (McSimulator< D > &simulator)
	Constructor.

virtual	~McMove ()
	Destructor.

virtual void	readParameters (std::istream &in)
	Read required parameters from file.

void	setProbability (double probability)
	Set the probability for this McMove.

virtual void	setup ()
	Setup before the beginning of each simulation run.

virtual bool	move ()
	Generate, attempt, and accept or reject a Monte Carlo move.

virtual bool	needsCc ()
	Decide whether cc fields need to be saved for move The default implementation is false.

virtual bool	needsDc ()
	Decide whether dc fields need to be saved for move The default implementation is false.

virtual void	outputTimers (std::ostream &out)
	Log output timing results.

virtual void	clearTimers ()
	Clear timers.

double	probability () const
	Return probability for this McMove.

long	nAttempt () const
	Return number of moves that have been attempted.

long	nAccept () const
	Return number of moves that have been accepted.

long	nFail () const
	Return number of moves that fail to converge.

virtual void	output ()
	Output statistics for this move (at the end of simulation)

Public Member Functions inherited from Util::ParamComposite
	ParamComposite ()
	Constructor.

	ParamComposite (const ParamComposite &other)
	Copy constructor.

	ParamComposite (int capacity)
	Constructor.

virtual	~ParamComposite ()
	Virtual destructor.

void	resetParam ()
	Resets ParamComposite to its empty state.

virtual void	readParam (std::istream &in)
	Read the parameter file block.

virtual void	readParamOptional (std::istream &in)
	Read optional parameter file block.

virtual void	writeParam (std::ostream &out) const
	Write all parameters to an output stream.

virtual void	load (Serializable::IArchive &ar)
	Load all parameters from an input archive.

virtual void	loadOptional (Serializable::IArchive &ar)
	Load an optional ParamComposite.

virtual void	loadParameters (Serializable::IArchive &ar)
	Load state from archive, without adding Begin and End lines.

virtual void	save (Serializable::OArchive &ar)
	Saves all parameters to an archive.

void	saveOptional (Serializable::OArchive &ar)
	Saves isActive flag, and then calls save() iff isActive is true.

void	readParamComposite (std::istream &in, ParamComposite &child, bool next=true)
	Add and read a required child ParamComposite.

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

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

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

template<typename Type >
CArrayParam< Type > &	readCArray (std::istream &in, const char label, Type value, int n)
	Add and read a required C array parameter.

template<typename Type >
CArrayParam< Type > &	readOptionalCArray (std::istream &in, const char label, Type value, int n)
	Add and read an optional C array parameter.

template<typename Type >
DArrayParam< Type > &	readDArray (std::istream &in, const char *label, DArray< Type > &array, int n)
	Add and read a required DArray < Type > parameter.

template<typename Type >
DArrayParam< Type > &	readOptionalDArray (std::istream &in, const char *label, DArray< Type > &array, int n)
	Add and read an optional DArray < Type > parameter.

template<typename Type , int N>
FArrayParam< Type, N > &	readFArray (std::istream &in, const char *label, FArray< Type, N > &array)
	Add and read a required FArray < Type, N > array parameter.

template<typename Type , int N>
FArrayParam< Type, N > &	readOptionalFArray (std::istream &in, const char *label, FArray< Type, N > &array)
	Add and read an optional FArray < Type, N > array parameter.

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

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.

template<typename Type >
CArray2DParam< Type > &	readCArray2D (std::istream &in, const char label, Type value, int m, int n, int np)
	Add and read a required CArray2DParam < Type > 2D C-array.

template<typename Type >
CArray2DParam< Type > &	readOptionalCArray2D (std::istream &in, const char label, Type value, int m, int n, int np)
	Add and read an optional CArray2DParam < Type > 2D C-array parameter.

template<typename Type >
DMatrixParam< Type > &	readDMatrix (std::istream &in, const char *label, DMatrix< Type > &matrix, int m, int n)
	Add and read a required DMatrix < Type > matrix parameter.

template<typename Type >
DMatrixParam< Type > &	readOptionalDMatrix (std::istream &in, const char *label, DMatrix< Type > &matrix, int m, int n)
	Add and read an optional DMatrix < Type > matrix parameter.

template<typename Type >
DSymmMatrixParam< Type > &	readDSymmMatrix (std::istream &in, const char *label, DMatrix< Type > &matrix, int n)
	Add and read a required symmetrix DMatrix.

template<typename Type >
DSymmMatrixParam< Type > &	readOptionalDSymmMatrix (std::istream &in, const char *label, DMatrix< Type > &matrix, int n)
	Add and read an optional DMatrix matrix parameter.

Begin &	readBegin (std::istream &in, const char *label, bool isRequired=true)
	Add and read a class label and opening bracket.

End &	readEnd (std::istream &in)
	Add and read the closing bracket.

Blank &	readBlank (std::istream &in)
	Add and read a new Blank object, representing a blank line.

void	loadParamComposite (Serializable::IArchive &ar, ParamComposite &child, bool next=true)
	Add and load a required child ParamComposite.

void	loadParamCompositeOptional (Serializable::IArchive &ar, ParamComposite &child, bool next=true)
	Add and load an optional child ParamComposite if isActive.

template<typename Type >
ScalarParam< Type > &	loadParameter (Serializable::IArchive &ar, const char *label, Type &value, bool isRequired)
	Add and load a new ScalarParam < Type > object.

template<typename Type >
ScalarParam< Type > &	loadParameter (Serializable::IArchive &ar, const char *label, Type &value)
	Add and load new required ScalarParam < Type > object.

template<typename Type >
CArrayParam< Type > &	loadCArray (Serializable::IArchive &ar, const char label, Type value, int n, bool isRequired)
	Add a C array parameter and load its elements.

template<typename Type >
CArrayParam< Type > &	loadCArray (Serializable::IArchive &ar, const char label, Type value, int n)
	Add and load a required CArrayParam< Type > array parameter.

template<typename Type >
DArrayParam< Type > &	loadDArray (Serializable::IArchive &ar, const char *label, DArray< Type > &array, int n, bool isRequired)
	Add an load a DArray < Type > array parameter.

template<typename Type >
DArrayParam< Type > &	loadDArray (Serializable::IArchive &ar, const char *label, DArray< Type > &array, int n)
	Add and load a required DArray< Type > array parameter.

template<typename Type , int N>
FArrayParam< Type, N > &	loadFArray (Serializable::IArchive &ar, const char *label, FArray< Type, N > &array, bool isRequired)
	Add and load an FArray < Type, N > fixed-size array parameter.

template<typename Type , int N>
FArrayParam< Type, N > &	loadFArray (Serializable::IArchive &ar, const char *label, FArray< Type, N > &array)
	Add and load a required FArray < Type > array parameter.

template<typename Type , int N>
FSArrayParam< Type, N > &	loadFSArray (Serializable::IArchive &ar, const char *label, FSArray< Type, N > &array, int size, bool isRequired)
	Add and load an FSArray < Type, N > array parameter.

template<typename Type , int N>
FSArrayParam< Type, N > &	loadFSArray (Serializable::IArchive &ar, const char *label, FSArray< Type, N > &array, int size)
	Add and load a required FSArray < Type > array parameter.

template<typename Type >
CArray2DParam< Type > &	loadCArray2D (Serializable::IArchive &ar, const char label, Type value, int m, int n, int np, bool isRequired)
	Add and load a CArray2DParam < Type > C 2D array parameter.

template<typename Type >
CArray2DParam< Type > &	loadCArray2D (Serializable::IArchive &ar, const char label, Type value, int m, int n, int np)
	Add and load a required < Type > matrix parameter.

template<typename Type >
DMatrixParam< Type > &	loadDMatrix (Serializable::IArchive &ar, const char *label, DMatrix< Type > &matrix, int m, int n, bool isRequired)
	Add and load a DMatrixParam < Type > matrix parameter.

template<typename Type >
DMatrixParam< Type > &	loadDMatrix (Serializable::IArchive &ar, const char *label, DMatrix< Type > &matrix, int m, int n)
	Add and load a required DMatrixParam < Type > matrix parameter.

template<typename Type >
DSymmMatrixParam< Type > &	loadDSymmMatrix (Serializable::IArchive &ar, const char *label, DMatrix< Type > &matrix, int n, bool isRequired)
	Add and load a symmetric DSymmMatrixParam < Type > matrix parameter.

template<typename Type >
DSymmMatrixParam< Type > &	loadDSymmMatrix (Serializable::IArchive &ar, const char *label, DMatrix< Type > &matrix, int n)
	Add and load a required DSymmMatrixParam < Type > matrix parameter.

void	addParamComposite (ParamComposite &child, bool next=true)
	Add a child ParamComposite object to the format array.

Begin &	addBegin (const char *label)
	Add a Begin object representing a class name and bracket.

End &	addEnd ()
	Add a closing bracket.

Blank &	addBlank ()
	Create and add a new Blank object, representing a blank line.

std::string	className () const
	Get class name string.

bool	isRequired () const
	Is this ParamComposite required in the input file?

bool	isActive () const
	Is this parameter active?

Public Member Functions inherited from Util::ParamComponent
virtual	~ParamComponent ()
	Destructor.

void	setIndent (const ParamComponent &parent, bool next=true)
	Set indent level.

std::string	indent () const
	Return indent string for this object (string of spaces).

template<class Archive >
void	serialize (Archive &ar, const unsigned int version)
	Serialize this ParamComponent as a string.

Public Member Functions inherited from Util::Serializable
virtual	~Serializable ()
	Destructor.

Public Member Functions inherited from Util::MpiFileIo
	MpiFileIo ()
	Constructor.

	MpiFileIo (const MpiFileIo &other)
	Copy constructor.

bool	isIoProcessor () const
	Can this processor do file I/O ?

void	setIoCommunicator (MPI::Intracomm &communicator)
	Set the communicator.

void	clearCommunicator ()
	Clear (nullify) the communicator.

bool	hasIoCommunicator () const
	Does this object have an associated MPI communicator?

MPI::Intracomm &	ioCommunicator () const
	Get the MPI communicator by reference.

Protected Member Functions
void	incrementNAttempt ()
	Increment the number of attempted moves.

void	incrementNAccept ()
	Increment the number of accepted moves.

void	incrementNFail ()
	Increment the number of failed moves.

System< D > &	system ()
	Get parent System object.

McSimulator< D > &	simulator ()
	Get parent McSimulator object.

Random &	random ()
	Get Random number generator of parent System.

void	readProbability (std::istream &in)
	Read the probability from file.

virtual void	attemptMove ()
	Attempt unconstrained move.

Protected Member Functions inherited from Util::ParamComposite
void	setClassName (const char *className)
	Set class name string.

void	setIsRequired (bool isRequired)
	Set or unset the isActive flag.

void	setIsActive (bool isActive)
	Set or unset the isActive flag.

void	setParent (ParamComponent &param, bool next=true)
	Set this to the parent of a child component.

void	addComponent (ParamComponent &param, bool isLeaf=true)
	Add a new ParamComponent object to the format array.

template<typename Type >
ScalarParam< Type > &	add (std::istream &in, const char *label, Type &value, bool isRequired=true)
	Add a new required ScalarParam < Type > object.

template<typename Type >
CArrayParam< Type > &	addCArray (std::istream &in, const char label, Type value, int n, bool isRequired=true)
	Add (but do not read) a required C array parameter.

template<typename Type >
DArrayParam< Type > &	addDArray (std::istream &in, const char *label, DArray< Type > &array, int n, bool isRequired=true)
	Add (but do not read) a DArray < Type > parameter.

template<typename Type , int N>
FArrayParam< Type, N > &	addFArray (std::istream &in, const char *label, FArray< Type, N > &array, bool isRequired=true)
	Add (but do not read) a FArray < Type, N > array parameter.

template<typename Type , int N>
FSArrayParam< Type, N > &	addFSArray (std::istream &in, const char *label, FSArray< Type, N > &array, int size, bool isRequired=true)
	Add (but do not read) a FSArray < Type, N > array parameter.

template<typename Type >
CArray2DParam< Type > &	addCArray2D (std::istream &in, const char label, Type value, int m, int n, int np, bool isRequired=true)
	Add (but do not read) a CArray2DParam < Type > 2D C-array.

template<typename Type >
DMatrixParam< Type > &	addDMatrix (std::istream &in, const char *label, DMatrix< Type > &matrix, int m, int n, bool isRequired=true)
	Add and read a required DMatrix < Type > matrix parameter.

Protected Member Functions inherited from Util::ParamComponent
	ParamComponent ()
	Constructor.

	ParamComponent (const ParamComponent &other)
	Copy constructor.

Protected Attributes
Timer	attemptMoveTimer_
	Timers for McMove.

Additional Inherited Members
Public Types inherited from Util::Serializable
typedef BinaryFileOArchive	OArchive
	Type of output archive used by save method.

typedef BinaryFileIArchive	IArchive
	Type of input archive used by load method.

Static Public Member Functions inherited from Util::ParamComponent
static void	initStatic ()
	Initialize static echo member to false.

static void	setEcho (bool echo=true)
	Enable or disable echoing for all subclasses of ParamComponent.

static bool	echo ()
	Get echo parameter.

Detailed Description

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

McMove is an abstract base class for Monte Carlo moves.

The virtual move() method must generate a trial move, decide whether to accept or reject it, and update the associated System fields if it is accepted.

Definition at line 21 of file rpc/fts/montecarlo/McSimulator.h.

Constructor & Destructor Documentation

◆ McMove()

template<int D>

Pscf::Rpc::McMove< D >::McMove ( McSimulator< D > & simulator )

Constructor.

Parameters

simulator parent McSimulator object

Definition at line 27 of file rpc/fts/montecarlo/McMove.tpp.

◆ ~McMove()

template<int D>

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

virtual

Destructor.

Empty default implementation.

Definition at line 40 of file rpc/fts/montecarlo/McMove.tpp.

Member Function Documentation

◆ readParameters()

template<int D>

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

virtual

Read required parameters from file.

Empty default implementation.

Reimplemented from Util::ParamComposite.

Reimplemented in Pscf::Rpc::ForceBiasMove< D >, and Pscf::Rpc::RealMove< D >.

Definition at line 47 of file rpc/fts/montecarlo/McMove.tpp.

◆ setProbability()

template<int D>

void Pscf::Rpc::McMove< D >::setProbability ( double probability )

inline

Set the probability for this McMove.

Parameters

probability Probability of this move being chosen.

Definition at line 316 of file rpc/fts/montecarlo/McMove.h.

◆ setup()

template<int D>

void Pscf::Rpc::McMove< D >::setup ( )

virtual

Setup before the beginning of each simulation run.

This method zeros the statistical accumulators nAttempt and nAccept. Derived class implementations should complete any other initialization that is required at the beginning of each simulation run within a sequence of several such runs.

Reimplemented in Pscf::Rpc::ForceBiasMove< D >, and Pscf::Rpc::RealMove< D >.

Definition at line 63 of file rpc/fts/montecarlo/McMove.tpp.

Referenced by Pscf::Rpc::ForceBiasMove< D >::setup(), and Pscf::Rpc::RealMove< D >::setup().

◆ move()

template<int D>

bool Pscf::Rpc::McMove< D >::move ( )

virtual

Generate, attempt, and accept or reject a Monte Carlo move.

Implementations of this by subclasses should:

Generate a proposed move
Decide to accept or reject (use random::metropolis)
Restore the old system state if rejected, and update the system state if accepted.

The default implementation provides a skeleton that calls the virtual attemptMove() function, calls the compressor after attemptMove(), and uses a Metropolis test based on the change of Hamiltonian for acceptance or rejection. MC moves for which this skeleton is appropriate can be implemented by redefining the attemptMove() function and using it in this default implementation of move(). MC moves for which this skeleton is inappropriate or inadequate can be implemented by redefining the move function.

Returns: true if converged, false if failed to converge.

Reimplemented in Pscf::Rpc::ForceBiasMove< D >.

Definition at line 85 of file rpc/fts/montecarlo/McMove.tpp.

References UTIL_CHECK.

◆ needsCc()

template<int D>

virtual bool Pscf::Rpc::McMove< D >::needsCc ( )

inlinevirtual

Decide whether cc fields need to be saved for move The default implementation is false.

Definition at line 108 of file rpc/fts/montecarlo/McMove.h.

◆ needsDc()

template<int D>

virtual bool Pscf::Rpc::McMove< D >::needsDc ( )

inlinevirtual

Decide whether dc fields need to be saved for move The default implementation is false.

Reimplemented in Pscf::Rpc::ForceBiasMove< D >.

Definition at line 115 of file rpc/fts/montecarlo/McMove.h.

◆ outputTimers()

template<int D>

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

virtual

Log output timing results.

Reimplemented in Pscf::Rpc::ForceBiasMove< D >, and Pscf::Rpc::RealMove< D >.

Definition at line 166 of file rpc/fts/montecarlo/McMove.tpp.

Referenced by Pscf::Rpc::ForceBiasMove< D >::outputTimers(), and Pscf::Rpc::RealMove< D >::outputTimers().

◆ clearTimers()

template<int D>

void Pscf::Rpc::McMove< D >::clearTimers ( )

virtual

Clear timers.

Definition at line 199 of file rpc/fts/montecarlo/McMove.tpp.

◆ probability()

template<int D>

double Pscf::Rpc::McMove< D >::probability ( ) const

inline

Return probability for this McMove.

Definition at line 309 of file rpc/fts/montecarlo/McMove.h.

◆ nAttempt()

template<int D>

long Pscf::Rpc::McMove< D >::nAttempt ( ) const

inline

Return number of moves that have been attempted.

Definition at line 244 of file rpc/fts/montecarlo/McMove.h.

◆ nAccept()

template<int D>

long Pscf::Rpc::McMove< D >::nAccept ( ) const

inline

Return number of moves that have been accepted.

Definition at line 251 of file rpc/fts/montecarlo/McMove.h.

◆ nFail()

template<int D>

long Pscf::Rpc::McMove< D >::nFail ( ) const

inline

Return number of moves that fail to converge.

Definition at line 258 of file rpc/fts/montecarlo/McMove.h.

◆ output()

template<int D>

void Pscf::Rpc::McMove< D >::output ( )

virtual

Output statistics for this move (at the end of simulation)

Reimplemented in Pscf::Rpc::ForceBiasMove< D >, and Pscf::Rpc::RealMove< D >.

Definition at line 162 of file rpc/fts/montecarlo/McMove.tpp.

◆ incrementNAttempt()

template<int D>

void Pscf::Rpc::McMove< D >::incrementNAttempt ( )

inlineprotected

Increment the number of attempted moves.

Definition at line 267 of file rpc/fts/montecarlo/McMove.h.

◆ incrementNAccept()

template<int D>

void Pscf::Rpc::McMove< D >::incrementNAccept ( )

inlineprotected

Increment the number of accepted moves.

Definition at line 274 of file rpc/fts/montecarlo/McMove.h.

◆ incrementNFail()

template<int D>

void Pscf::Rpc::McMove< D >::incrementNFail ( )

inlineprotected

Increment the number of failed moves.

Definition at line 281 of file rpc/fts/montecarlo/McMove.h.

◆ system()

template<int D>

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

inlineprotected

Get parent System object.

Definition at line 288 of file rpc/fts/montecarlo/McMove.h.

◆ simulator()

template<int D>

McSimulator< D > & Pscf::Rpc::McMove< D >::simulator ( )

inlineprotected

Get parent McSimulator object.

Definition at line 295 of file rpc/fts/montecarlo/McMove.h.

◆ random()

template<int D>

Random & Pscf::Rpc::McMove< D >::random ( )

inlineprotected

Get Random number generator of parent System.

Definition at line 302 of file rpc/fts/montecarlo/McMove.h.

◆ readProbability()

template<int D>

void Pscf::Rpc::McMove< D >::readProbability ( std::istream & in )

protected

Read the probability from file.

Definition at line 54 of file rpc/fts/montecarlo/McMove.tpp.

◆ attemptMove()

template<int D>

virtual void Pscf::Rpc::McMove< D >::attemptMove ( )

inlineprotectedvirtual

Attempt unconstrained move.

This function should modify the system w fields in r-grid format, as returned by system().w().rgrid(), in order apply an unconstrained attempted move. The compressor will then be applied in order to restore the density constraint.

The default implementation is empty.

Reimplemented in Pscf::Rpc::RealMove< D >.

Definition at line 202 of file rpc/fts/montecarlo/McMove.h.

Member Data Documentation

◆ attemptMoveTimer_

template<int D>

Timer Pscf::Rpc::McMove< D >::attemptMoveTimer_

protected

Timers for McMove.

Definition at line 206 of file rpc/fts/montecarlo/McMove.h.

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

Public Member Functions

Protected Member Functions

Protected Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ McMove()

◆ ~McMove()

Member Function Documentation

◆ readParameters()

◆ setProbability()

◆ setup()

◆ move()

◆ needsCc()

◆ needsDc()

◆ outputTimers()

◆ clearTimers()

◆ probability()

◆ nAttempt()

◆ nAccept()

◆ nFail()

◆ output()

◆ incrementNAttempt()

◆ incrementNAccept()

◆ incrementNFail()

◆ system()

◆ simulator()

◆ random()

◆ readProbability()

◆ attemptMove()

Member Data Documentation

◆ attemptMoveTimer_