Field theoretic simulator (base class). More...

#include <Simulator.h>

Inheritance diagram for Pscf::Rpg::Simulator< D >:

Public Member Functions
	Simulator (System< D > &system)
	Constructor.

	~Simulator ()
	Destructor.

void	allocate ()
	Allocate required memory.

virtual void	readParameters (std::istream &in)
	Read parameters for a simulation.

Primary Actions: Simulation and Analysis
virtual void	simulate (int nStep)
	Perform a field theoretic Monte-Carlo simulation.

virtual void	analyze (int min, int max, std::string classname, std::string filename)
	Read and analyze a trajectory file.

void	clearData ()
	Clear field eigen-components and hamiltonian components.

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

virtual void	outputMdeCounter (std::ostream &out)
	Output MDE counter.

virtual void	clearTimers ()
	Clear timers.

long	iStep ()
	Return the current converged simulation step index.

long	iTotalStep ()
	Return the current simulation step index.

Projected Chi Matrix
void	analyzeChi ()
	Perform eigenvalue analysis of projected chi matrix.

DArray< double > const &	chiEvals () const
	Get an array of the eigenvalues of the projected chi matrix.

double	chiEval (int a) const
	Get a single eigenvalue of the projected chi matrix.

DMatrix< double > const &	chiEvecs () const
	Get the matrix of all eigenvectors of the projected chi matrix.

double	chiEvecs (int a, int i) const
	Get one element of an eigenvector of the projected chi matrix.

DArray< double > const &	sc () const
	Get all components of the vector S.

double	sc (int a) const
	Get a single component of the S vector.

Field Theoretic Hamiltonian
void	computeHamiltonian ()
	Compute the Hamiltonian used in field theoretic simulations.

double	hamiltonian () const
	Get the Hamiltonian used in field theoretic simulations.

double	idealHamiltonian () const
	Get ideal gas contribution (-lnQ) to MC Hamiltonian.

double	fieldHamiltonian () const
	Get the quadratic field contribution (HW) to MC Hamiltonian.

double	perturbationHamiltonian () const
	Get the perturbation to the standard Hamiltonian (if any).

bool	hasHamiltonian () const
	Has the MC Hamiltonian been computed for current w and c fields?

Chemical Potential Field (W Field) Components
void	computeWc ()
	Compute eigenvector components of the current w fields.

DArray< RField< D > > const &	wc () const
	Get all eigenvector components of the current w fields.

RField< D > const &	wc (int a) const
	Get one eigenvector component of the current w fields.

bool	hasWc () const
	Are eigen-components of current w fields valid ?

Monomer Concentration Field (C-Field) Components
void	computeCc ()
	Compute eigenvector components of the current c fields.

DArray< RField< D > > const &	cc () const
	Get all eigenvector components of the current c fields.

RField< D > const &	cc (int a) const
	Get one eigenvector component of the current c fields.

bool	hasCc () const
	Are eigen-components of current c fields valid ?

Functional Derivatives of H[W]
void	computeDc ()
	Compute functional derivatives of the Hamiltonian.

DArray< RField< D > > const &	dc () const
	Get all of the current d fields.

RField< D > const &	dc (int i) const
	Get one eigenvector component of the current d fields.

bool	hasDc () const
	Are the current d fields valid ?

Utilities for moves
void	saveState ()
	Save a copy of the fts move state.

void	restoreState ()
	Restore the saved copy of the fts move state.

void	clearState ()
	Clear the saved copy of the fts state.

Miscellaneous
System< D > &	system ()
	Get parent system by reference.

Compressor< D > &	compressor ()
	Get the compressor by reference.

bool	hasCompressor () const
	Does this Simulator have a Compressor object?

Random &	random ()
	Get random number generator by reference.

CudaRandom &	cudaRandom ()
	Get cuda random number generator by reference.

bool	hasPerturbation () const
	Does this Simulator have a Perturbation?

Perturbation< D > const &	perturbation () const
	Get the associated Perturbation by const reference.

Perturbation< D > &	perturbation ()
	Get the perturbation factory by non-const reference.

bool	hasRamp () const
	Does this Simulator have a Ramp?

Ramp< D > const &	ramp () const
	Get the associated Ramp by const reference.

Ramp< D > &	ramp ()
	Get the ramp by non-const reference.

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	readRandomSeed (std::istream &in)
	Read random seed and initialize random number generators.

CompressorFactory< D > &	compressorFactory ()
	Get the compressor factory by reference.

void	readCompressor (std::istream &in, bool &isEnd)
	Read the compressor block of the parameter file.

PerturbationFactory< D > &	perturbationFactory ()
	Get the perturbation factory by reference.

void	readPerturbation (std::istream &in, bool &isEnd)
	Optionally read an associated perturbation.

void	setPerturbation (Perturbation< D > *ptr)
	Set the associated perturbation.

RampFactory< D > &	rampFactory ()
	Get the ramp factory by reference.

void	readRamp (std::istream &in, bool &isEnd)
	Optionally read an associated ramp.

void	setRamp (Ramp< D > *ptr)
	Set the associated ramp.

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
Random	random_
	Random number generator.

CudaRandom	cudaRandom_
	Random number generator.

DArray< RField< D > >	wc_
	Eigenvector components of w fields on a real space grid.

DArray< RField< D > >	cc_
	Eigenvector components of c fields on a real space grid.

DArray< RField< D > >	dc_
	Components of d fields on a real space grid.

SimState< D >	state_
	State saved during fts simulation.

double	hamiltonian_
	Field theoretic Hamiltonian H[W] (extensive value).

double	idealHamiltonian_
	Ideal gas contribution (lnQ) to Hamiltonian H[W].

double	fieldHamiltonian_
	Field contribution (H_W) to Hamiltonian.

double	perturbationHamiltonian_
	Perturbation to the standard Hamiltonian (if any).

long	iStep_
	Simulation step counter.

long	iTotalStep_
	Simulation step counter.

long	seed_
	Random number generator seed.

bool	hasHamiltonian_
	Has the Hamiltonian been computed for the current w and c fields?

bool	hasWc_
	Have eigen-components of the current w fields been computed ?

bool	hasCc_
	Have eigen-components of the current c fields been computed ?

bool	hasDc_
	Have functional derivatives of H[W] been computed ?

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::Rpg::Simulator< D >

Field theoretic simulator (base class).

The Simulator base class provides tools needed in field-theoretic simulations that are based on a partial saddle-point approximation, including field theoretic Monte Carlo and field-theoretic Langevin simulations. Subclasses of this class provide algorithms and more specialized data structures needed by specific sampling methods.

The analyzeChi() function constructs and diagonalizes the projected chi matrix. This is a singular nMonomer x nMonomer matrix defined by evaluating the projection of the chi matrix into the subspace of fluctuations that preserves total monomer concentration. The eigenvalues and eigenvectors of this matrix via the chiEvals and chiEvecs functions, respectively.

The functions computeWc, computeCc and computeDc compute components components of various types of multi-component fields (i.e., fields that are associated with a monomer type index) in a basis of eigenvectors of the projected chi matrix. Names such as wc, cc and dc that end with a suffix "c" refer to components of multi-component fields that are defined using this eigenvector basis.

Definition at line 41 of file rpg/System.h.

Constructor & Destructor Documentation

◆ Simulator()

template<int D>

Pscf::Rpg::Simulator< D >::Simulator ( System< D > & system )

Constructor.

Parameters

system parent System

Definition at line 36 of file rpg/fts/simulator/Simulator.tpp.

References Util::ParamComposite::setClassName(), and Pscf::Rpg::Simulator< D >::system().

◆ ~Simulator()

template<int D>

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

Destructor.

Definition at line 69 of file rpg/fts/simulator/Simulator.tpp.

Member Function Documentation

◆ allocate()

template<int D>

void Pscf::Rpg::Simulator< D >::allocate ( )

Allocate required memory.

Values of nMonomer and the mesh dimensions must be defined in Mixture and Domain members of the parent System on entry. This function should be called by the readParameters method of any subclass.

Definition at line 95 of file rpg/fts/simulator/Simulator.tpp.

References UTIL_CHECK.

◆ readParameters()

template<int D>

void Pscf::Rpg::Simulator< D >::readParameters ( std::istream & in )

virtual

Read parameters for a simulation.

The default implemention is a do-nothing placeholder that throws an error if called, and must be re-implemented by subclasses.

Parameters

in	input parameter stream

Reimplemented from Util::ParamComposite.

Reimplemented in Pscf::Rpg::BdSimulator< D >, and Pscf::Rpg::McSimulator< D >.

Definition at line 138 of file rpg/fts/simulator/Simulator.tpp.

◆ simulate()

template<int D>

void Pscf::Rpg::Simulator< D >::simulate ( int nStep )

virtual

Perform a field theoretic Monte-Carlo simulation.

Perform a field theoretic simulation of nSteps using the partial saddle-point approximation.

The default implemention is a do-nothing placeholder that throws an error if called, and must be re-implemented by subclasses.

Parameters

nStep number of simulation steps

Reimplemented in Pscf::Rpg::BdSimulator< D >, and Pscf::Rpg::McSimulator< D >.

Definition at line 169 of file rpg/fts/simulator/Simulator.tpp.

References UTIL_THROW.

◆ analyze()

template<int D>

void Pscf::Rpg::Simulator< D >::analyze	(	int	min,
		int	max,
		std::string	classname,
		std::string	filename )

virtual

Read and analyze a trajectory file.

This function uses an instance of the TrajectoryReader class specified by the "classname" argument to read a trajectory file with the specified filename. The function opens the file, performs the analysis, and closes the file before returning.

The default implemention is a do-nothing placeholder that throws an error if called, and must be re-implemented by subclasses.

Parameters

min	first frame number
max	last frame number
classname	name of TrajectoryReader class
filename	name of trajectory file

Reimplemented in Pscf::Rpg::BdSimulator< D >, and Pscf::Rpg::McSimulator< D >.

Definition at line 176 of file rpg/fts/simulator/Simulator.tpp.

References UTIL_THROW.

◆ clearData()

template<int D>

void Pscf::Rpg::Simulator< D >::clearData ( )

inline

Clear field eigen-components and hamiltonian components.

Immediately calling this function, hasHamiltonian(), hasWc(), hasCc(), and hasDc() will all return false.

Definition at line 1013 of file rpg/fts/simulator/Simulator.h.

◆ outputTimers()

template<int D>

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

virtual

Output timing results.

Empty default implementation.

Parameters

out	output stream

Reimplemented in Pscf::Rpg::BdSimulator< D >, and Pscf::Rpg::McSimulator< D >.

Definition at line 688 of file rpg/fts/simulator/Simulator.tpp.

◆ outputMdeCounter()

template<int D>

void Pscf::Rpg::Simulator< D >::outputMdeCounter ( std::ostream & out )

virtual

Output MDE counter.

Output the number of times the modified diffusion equation has been solved.

Parameters

out	output stream

Definition at line 698 of file rpg/fts/simulator/Simulator.tpp.

◆ clearTimers()

template<int D>

void Pscf::Rpg::Simulator< D >::clearTimers ( )

virtual

Clear timers.

Empty default implementation.

Reimplemented in Pscf::Rpg::McSimulator< D >.

Definition at line 710 of file rpg/fts/simulator/Simulator.tpp.

References UTIL_CHECK.

◆ iStep()

template<int D>

long Pscf::Rpg::Simulator< D >::iStep ( )

inline

Return the current converged simulation step index.

Definition at line 1023 of file rpg/fts/simulator/Simulator.h.

◆ iTotalStep()

template<int D>

long Pscf::Rpg::Simulator< D >::iTotalStep ( )

inline

Return the current simulation step index.

Definition at line 1028 of file rpg/fts/simulator/Simulator.h.

◆ analyzeChi()

template<int D>

void Pscf::Rpg::Simulator< D >::analyzeChi ( )

Perform eigenvalue analysis of projected chi matrix.

Uses a chi matrix obtained from the Interaction member of the parent System.

Definition at line 287 of file rpg/fts/simulator/Simulator.tpp.

References Util::DArray< T >::allocate(), Util::DMatrix< Data >::allocate(), Util::Log::file(), and UTIL_CHECK.

◆ chiEvals()

template<int D>

DArray< double > const & Pscf::Rpg::Simulator< D >::chiEvals ( ) const

inline

Get an array of the eigenvalues of the projected chi matrix.

The projected chi matrix is given by the matrix product P*chi*P, where P is the symmetric projection matrix that projects onto the subspace orthogonal to the vector e = (1,1,...,1). The projected chi matrix is singular, and has a zero eigenvalue with associated eigenvector e. By convention, this zero eigenvalue and its eigenvector e are listed last, with index nMonomer - 1.

Definition at line 906 of file rpg/fts/simulator/Simulator.h.

◆ chiEval()

template<int D>

double Pscf::Rpg::Simulator< D >::chiEval ( int a ) const

inline

Get a single eigenvalue of the projected chi matrix.

Parameters

a	index of eigenvalue (0, ... , nMonomer - 1)

Definition at line 901 of file rpg/fts/simulator/Simulator.h.

◆ chiEvecs() [1/2]

template<int D>

DMatrix< double > const & Pscf::Rpg::Simulator< D >::chiEvecs ( ) const

inline

Get the matrix of all eigenvectors of the projected chi matrix.

This function returns the entire nMonomer x nMonomer matrix of the eigenvectors of the projected chi matrix, in which each row is an eigenvector. The first (row) index of this matrix thus identifies an eigenvector, while the second (column) index identifies the monomer type associated with one component of an eigen-vector.

Each eigenvector is normalized such that the sum of the squares of its elements is equal to nMonomer, the number of monomer types. The sign of each vector is chosen so as to make the first (0) component non-negative. The last eigenvector is always the null vector e = (1,1,...,1).

For the case nMonomer = 2 of an AB system, the resulting two eigenvectors are (1,-1) and (1,1).

Definition at line 911 of file rpg/fts/simulator/Simulator.h.

◆ chiEvecs() [2/2]

template<int D>

double Pscf::Rpg::Simulator< D >::chiEvecs	(	int	a,
		int	i ) const

inline

Get one element of an eigenvector of the projected chi matrix.

See documentation of chiEvecs(), which returns the entire matrix.

Parameters

a	eigenvector index (0, ..., nMonomer - 1)
i	monomoner type index (0, ..., nMonomer - 1)

Definition at line 916 of file rpg/fts/simulator/Simulator.h.

◆ sc() [1/2]

template<int D>

DArray< double > const & Pscf::Rpg::Simulator< D >::sc ( ) const

inline

Get all components of the vector S.

The value of component \( S_{a} \) may be expressed using Einstein summation convention as

\[ S_{a} \equiv \frac{1}{M^2} v_{ai}\chi_{ij}e_{j} \]

for any \( a = 0, \ldots, M - 1 \), where M = nMonomer (the number of monomer types), \( e_{j} =1 \) for any j, and \( v_{ai} \) is component associated with monomer type i of eigenvector a of the projected chi matrix, with the convention \( v_{ia} = e_{i} = 1 \) for a = nMonomer - 1.

Definition at line 921 of file rpg/fts/simulator/Simulator.h.

◆ sc() [2/2]

template<int D>

double Pscf::Rpg::Simulator< D >::sc ( int a ) const

inline

Get a single component of the S vector.

This function retrieves on component of the vector defined in the documentation for function sc().

Parameters

a	eigenvector index (0, ..., nMonomer - 1)

Definition at line 926 of file rpg/fts/simulator/Simulator.h.

◆ computeHamiltonian()

template<int D>

void Pscf::Rpg::Simulator< D >::computeHamiltonian ( )

◆ hamiltonian()

template<int D>

double Pscf::Rpg::Simulator< D >::hamiltonian ( ) const

inline

Get the Hamiltonian used in field theoretic simulations.

This function returns the real, thermodynamically extensive Hamiltonian used in simulations based on partial saddle-point approximation.

Definition at line 936 of file rpg/fts/simulator/Simulator.h.

References UTIL_CHECK.

◆ idealHamiltonian()

template<int D>

double Pscf::Rpg::Simulator< D >::idealHamiltonian ( ) const

inline

Get ideal gas contribution (-lnQ) to MC Hamiltonian.

Definition at line 944 of file rpg/fts/simulator/Simulator.h.

References UTIL_CHECK.

◆ fieldHamiltonian()

template<int D>

double Pscf::Rpg::Simulator< D >::fieldHamiltonian ( ) const

inline

Get the quadratic field contribution (HW) to MC Hamiltonian.

Definition at line 952 of file rpg/fts/simulator/Simulator.h.

References UTIL_CHECK.

◆ perturbationHamiltonian()

template<int D>

double Pscf::Rpg::Simulator< D >::perturbationHamiltonian ( ) const

inline

Get the perturbation to the standard Hamiltonian (if any).

A perturbation to the Hamiltonian, if any, is computed by an associated Perturbation object. When a perturbation exists, as indicated by the return value of hasPerturbation(), the perturbationHamiltonian component is added to the idealHamiltonian and fieldHamiltonian components to obtain the total value that is returned by hamiltonian() function.

Definition at line 960 of file rpg/fts/simulator/Simulator.h.

References UTIL_CHECK.

◆ hasHamiltonian()

template<int D>

bool Pscf::Rpg::Simulator< D >::hasHamiltonian ( ) const

inline

Has the MC Hamiltonian been computed for current w and c fields?

Definition at line 931 of file rpg/fts/simulator/Simulator.h.

◆ computeWc()

template<int D>

void Pscf::Rpg::Simulator< D >::computeWc ( )

Compute eigenvector components of the current w fields.

Compute and store the components of the values of the w fields on nodes of a real-space grid (r-grid) in a basis of the eigenvectors of the projected chi matrix. The component field \( W_{a}({\bf r}) \) at grid point \( {\bf r} \) is given using Einstein summation by

\[ W_{a}({\bf r}) = v_{ai} w_{i}({\bf r}) / M \]

where \( w_{i}({\bf r}) \) is the w-field associated with monomer type \( i \), \( v_{ai} \) is eigenvector a of the projected chi matrix, and M = nMonomer.

Definition at line 455 of file rpg/fts/simulator/Simulator.tpp.

References Pscf::Prdc::Cuda::VecOp::addEqVc(), Pscf::Prdc::Cuda::VecOp::eqS(), and UTIL_CHECK.

◆ wc() [1/2]

template<int D>

DArray< RField< D > > const & Pscf::Rpg::Simulator< D >::wc ( ) const

inline

Get all eigenvector components of the current w fields.

This function returns a DArray of fields in which each field is a chemical field component \( W_{a}({\bf r}) \) as defined in the documentation of computeWc(), for a = 0, ..., nMonomer - 1.

Definition at line 968 of file rpg/fts/simulator/Simulator.h.

◆ wc() [2/2]

template<int D>

RField< D > const & Pscf::Rpg::Simulator< D >::wc ( int a ) const

inline

Get one eigenvector component of the current w fields.

See documentation of functions computeWc() and wc() for details.

Parameters

a	eigenvector index in range 0 , ..., nMonomer -1

Definition at line 973 of file rpg/fts/simulator/Simulator.h.

◆ hasWc()

template<int D>

bool Pscf::Rpg::Simulator< D >::hasWc ( ) const

inline

Are eigen-components of current w fields valid ?

Definition at line 978 of file rpg/fts/simulator/Simulator.h.

◆ computeCc()

template<int D>

void Pscf::Rpg::Simulator< D >::computeCc ( )

Compute eigenvector components of the current c fields.

Compute and store the components of the values of the c fields on nodes of a real-space grid (r-grid) in a basis of the eigenvectors of the projected chi matrix.

Definition at line 494 of file rpg/fts/simulator/Simulator.tpp.

References Pscf::Prdc::Cuda::VecOp::addEqVc(), Pscf::Prdc::Cuda::VecOp::eqS(), and UTIL_CHECK.

◆ cc() [1/2]

template<int D>

DArray< RField< D > > const & Pscf::Rpg::Simulator< D >::cc ( ) const

inline

Get all eigenvector components of the current c fields.

Each component \(C_{a}({\bf r}) \) is a point-wise projection of the monomer c fields onto a corresponding eigenvector of the projected chi matrix. The resulting value \( C_{a}({\bf r}) \) for eigen-component a at grid point \( {\bf r} \) is given using Einstein notation as

\[ C_{a}({\bf r}) = v_{ai} c_{i}({\bf r}) \]

where \( c_{i}({\bf r}) \) is the concentration / volume fraction field associated with monomer type i.

Note: The above definition \( C_{a} \) uses a different prefactor than that used to define the corresponding w-field component \( W_{a} \) given in the documentation of the function wc(), without the prefactor of 1/nMonomer. This is intentional, and is convenient for other aspects of the underlying theory.

Definition at line 983 of file rpg/fts/simulator/Simulator.h.

◆ cc() [2/2]

template<int D>

RField< D > const & Pscf::Rpg::Simulator< D >::cc ( int a ) const

inline

Get one eigenvector component of the current c fields.

This returns a reference to a field \( C_{a}({\bf r}) \) as defined in the documentation of function cc().

Parameters

a	eigenvector / eigenvalue index

Definition at line 988 of file rpg/fts/simulator/Simulator.h.

◆ hasCc()

template<int D>

bool Pscf::Rpg::Simulator< D >::hasCc ( ) const

inline

Are eigen-components of current c fields valid ?

Definition at line 993 of file rpg/fts/simulator/Simulator.h.

◆ computeDc()

template<int D>

void Pscf::Rpg::Simulator< D >::computeDc ( )

Compute functional derivatives of the Hamiltonian.

Compute and store the functional derivatives of the field theoretic Hamiltonian with respect to eigenvector components of the w fields (i.e., with respect to components of wc).

Definition at line 535 of file rpg/fts/simulator/Simulator.tpp.

References Pscf::Rpg::VecOpFts::computeDField(), and UTIL_CHECK.

◆ dc() [1/2]

template<int D>

DArray< RField< D > > const & Pscf::Rpg::Simulator< D >::dc ( ) const

inline

Get all of the current d fields.

This function returns an array of fields in which element a is the functional derivative of the Hamiltonian H[W] with respect to the field component \( W_{a} \) that is returned by the function wc(a).

Definition at line 998 of file rpg/fts/simulator/Simulator.h.

◆ dc() [2/2]

template<int D>

RField< D > const & Pscf::Rpg::Simulator< D >::dc ( int i ) const

inline

Get one eigenvector component of the current d fields.

Parameters

i	eigenvector / eigenvalue index

Definition at line 1003 of file rpg/fts/simulator/Simulator.h.

◆ hasDc()

template<int D>

bool Pscf::Rpg::Simulator< D >::hasDc ( ) const

inline

Are the current d fields valid ?

Definition at line 1008 of file rpg/fts/simulator/Simulator.h.

◆ saveState()

template<int D>

void Pscf::Rpg::Simulator< D >::saveState ( )

Save a copy of the fts move state.

This function and restoreState() are intended for use in the implementation of field theoretic moves. This function stores the current w fields and the corresponding Hamiltonian value. Current cc fields and dc fields are saved based on save policy. This is normally the first step of a fts move, prior to an attempted modification of the fields stored in the system w field container.

Definition at line 575 of file rpg/fts/simulator/Simulator.tpp.

References Pscf::Prdc::Cuda::VecOp::eqV(), and UTIL_CHECK.

◆ restoreState()

template<int D>

void Pscf::Rpg::Simulator< D >::restoreState ( )

Restore the saved copy of the fts move state.

This function and saveState() are intended to be used together in the implementation of fts moves. If an attempted Monte-Carle move is rejected or an fts move fails to converge restoreState() is called to restore the fields and Hamiltonian value that were saved by a previous call to the function saveState().

Definition at line 630 of file rpg/fts/simulator/Simulator.tpp.

References Pscf::Prdc::Cuda::VecOp::eqV(), and UTIL_CHECK.

◆ clearState()

template<int D>

void Pscf::Rpg::Simulator< D >::clearState ( )

Clear the saved copy of the fts state.

This function, restoreState(), and saveState() are intended to be used together in the implementation of fts moves. If an attempted move is accepted, clearState() is called to clear clear state_.hasData

Definition at line 681 of file rpg/fts/simulator/Simulator.tpp.

◆ system()

template<int D>

System< D > & Pscf::Rpg::Simulator< D >::system ( )

inline

Get parent system by reference.

Definition at line 804 of file rpg/fts/simulator/Simulator.h.

References UTIL_CHECK.

Referenced by Pscf::Rpg::BdSimulator< D >::BdSimulator(), Pscf::Rpg::McSimulator< D >::McSimulator(), Pscf::Rpg::RampParameter< D >::setSimulator(), and Pscf::Rpg::Simulator< D >::Simulator().

◆ compressor()

template<int D>

Compressor< D > & Pscf::Rpg::Simulator< D >::compressor ( )

inline

Get the compressor by reference.

Definition at line 827 of file rpg/fts/simulator/Simulator.h.

References UTIL_CHECK.

◆ hasCompressor()

template<int D>

bool Pscf::Rpg::Simulator< D >::hasCompressor ( ) const

inline

Does this Simulator have a Compressor object?

Definition at line 822 of file rpg/fts/simulator/Simulator.h.

◆ random()

template<int D>

Random & Pscf::Rpg::Simulator< D >::random ( )

inline

Get random number generator by reference.

Definition at line 812 of file rpg/fts/simulator/Simulator.h.

◆ cudaRandom()

template<int D>

CudaRandom & Pscf::Rpg::Simulator< D >::cudaRandom ( )

inline

Get cuda random number generator by reference.

Definition at line 817 of file rpg/fts/simulator/Simulator.h.

◆ hasPerturbation()

template<int D>

bool Pscf::Rpg::Simulator< D >::hasPerturbation ( ) const

inline

Does this Simulator have a Perturbation?

Definition at line 843 of file rpg/fts/simulator/Simulator.h.

◆ perturbation() [1/2]

template<int D>

Perturbation< D > const & Pscf::Rpg::Simulator< D >::perturbation ( ) const

inline

Get the associated Perturbation by const reference.

Definition at line 848 of file rpg/fts/simulator/Simulator.h.

References UTIL_CHECK.

◆ perturbation() [2/2]

template<int D>

Perturbation< D > & Pscf::Rpg::Simulator< D >::perturbation ( )

inline

Get the perturbation factory by non-const reference.

Definition at line 856 of file rpg/fts/simulator/Simulator.h.

References UTIL_CHECK.

◆ hasRamp()

template<int D>

bool Pscf::Rpg::Simulator< D >::hasRamp ( ) const

inline

Does this Simulator have a Ramp?

Definition at line 872 of file rpg/fts/simulator/Simulator.h.

◆ ramp() [1/2]

template<int D>

Ramp< D > const & Pscf::Rpg::Simulator< D >::ramp ( ) const

inline

Get the associated Ramp by const reference.

Definition at line 877 of file rpg/fts/simulator/Simulator.h.

References UTIL_CHECK.

◆ ramp() [2/2]

template<int D>

Ramp< D > & Pscf::Rpg::Simulator< D >::ramp ( )

inline

Get the ramp by non-const reference.

Definition at line 885 of file rpg/fts/simulator/Simulator.h.

References UTIL_CHECK.

◆ readRandomSeed()

template<int D>

void Pscf::Rpg::Simulator< D >::readRandomSeed ( std::istream & in )

protected

Read random seed and initialize random number generators.

Parameters

in	input parameter stream

Definition at line 722 of file rpg/fts/simulator/Simulator.tpp.

◆ compressorFactory()

template<int D>

CompressorFactory< D > & Pscf::Rpg::Simulator< D >::compressorFactory ( )

inlineprotected

Get the compressor factory by reference.

Definition at line 835 of file rpg/fts/simulator/Simulator.h.

References UTIL_CHECK.

◆ readCompressor()

template<int D>

void Pscf::Rpg::Simulator< D >::readCompressor	(	std::istream &	in,
		bool &	isEnd )

protected

Read the compressor block of the parameter file.

If isEnd is true on entry, this function returns without attempting to read the Compressor block.

Parameters

in	input parameter stream
isEnd	Has the end bracket of Simulator block been read?

Definition at line 738 of file rpg/fts/simulator/Simulator.tpp.

References Util::ParamComponent::echo(), Util::Log::file(), and UTIL_CHECK.

◆ perturbationFactory()

template<int D>

PerturbationFactory< D > & Pscf::Rpg::Simulator< D >::perturbationFactory ( )

inlineprotected

Get the perturbation factory by reference.

Definition at line 864 of file rpg/fts/simulator/Simulator.h.

References UTIL_CHECK.

◆ readPerturbation()

template<int D>

void Pscf::Rpg::Simulator< D >::readPerturbation	(	std::istream &	in,
		bool &	isEnd )

protected

Optionally read an associated perturbation.

If isEnd is true on entry, this function returns without attempting to read the Perturbation block.

Parameters

in	input parameter stream
isEnd	Has the end bracket of Simulator block been read?

Definition at line 759 of file rpg/fts/simulator/Simulator.tpp.

References Util::ParamComponent::echo(), Util::Log::file(), and UTIL_CHECK.

◆ setPerturbation()

template<int D>

void Pscf::Rpg::Simulator< D >::setPerturbation ( Perturbation< D > * ptr )

protected

Set the associated perturbation.

Parameters

ptr	pointer to a new Perturbation<D> object.

Definition at line 778 of file rpg/fts/simulator/Simulator.tpp.

References UTIL_CHECK.

◆ rampFactory()

template<int D>

RampFactory< D > & Pscf::Rpg::Simulator< D >::rampFactory ( )

inlineprotected

Get the ramp factory by reference.

Definition at line 893 of file rpg/fts/simulator/Simulator.h.

References UTIL_CHECK.

◆ readRamp()

template<int D>

void Pscf::Rpg::Simulator< D >::readRamp	(	std::istream &	in,
		bool &	isEnd )

protected

Optionally read an associated ramp.

If isEnd is true on entry, this function returns without attempting to read the Ramp block.

Parameters

in	input parameter stream
isEnd	Has the end bracket of Simulator block been read?

Definition at line 788 of file rpg/fts/simulator/Simulator.tpp.

References Util::ParamComponent::echo(), Util::Log::file(), and UTIL_CHECK.

◆ setRamp()

template<int D>

void Pscf::Rpg::Simulator< D >::setRamp ( Ramp< D > * ptr )

protected

Set the associated ramp.

Parameters

ptr	pointer to a new Ramp<D> object.

Definition at line 807 of file rpg/fts/simulator/Simulator.tpp.

References UTIL_CHECK.

Member Data Documentation

◆ random_

template<int D>

Random Pscf::Rpg::Simulator< D >::random_

protected

Random number generator.

Definition at line 621 of file rpg/fts/simulator/Simulator.h.

◆ cudaRandom_

template<int D>

CudaRandom Pscf::Rpg::Simulator< D >::cudaRandom_

protected

Random number generator.

Definition at line 626 of file rpg/fts/simulator/Simulator.h.

◆ wc_

template<int D>

DArray< RField<D> > Pscf::Rpg::Simulator< D >::wc_

protected

Eigenvector components of w fields on a real space grid.

Each field component corresponds to a point-wise projection of w onto an eigenvector of the projected chi matrix.

Definition at line 634 of file rpg/fts/simulator/Simulator.h.

◆ cc_

template<int D>

DArray< RField<D> > Pscf::Rpg::Simulator< D >::cc_

protected

Eigenvector components of c fields on a real space grid.

Each field component corresponds to a point-wise projection of c onto an eigenvector of the projected chi matrix.

Definition at line 642 of file rpg/fts/simulator/Simulator.h.

◆ dc_

template<int D>

DArray< RField<D> > Pscf::Rpg::Simulator< D >::dc_

protected

Components of d fields on a real space grid.

Each field component is the functional derivative of H[W] with respect to one eigenvector w-field component.

Definition at line 650 of file rpg/fts/simulator/Simulator.h.

◆ state_

template<int D>

SimState<D> Pscf::Rpg::Simulator< D >::state_

mutableprotected

State saved during fts simulation.

Definition at line 655 of file rpg/fts/simulator/Simulator.h.

◆ hamiltonian_

template<int D>

double Pscf::Rpg::Simulator< D >::hamiltonian_

protected

Field theoretic Hamiltonian H[W] (extensive value).

Definition at line 660 of file rpg/fts/simulator/Simulator.h.

◆ idealHamiltonian_

template<int D>

double Pscf::Rpg::Simulator< D >::idealHamiltonian_

protected

Ideal gas contribution (lnQ) to Hamiltonian H[W].

Definition at line 665 of file rpg/fts/simulator/Simulator.h.

◆ fieldHamiltonian_

template<int D>

double Pscf::Rpg::Simulator< D >::fieldHamiltonian_

protected

Field contribution (H_W) to Hamiltonian.

Definition at line 670 of file rpg/fts/simulator/Simulator.h.

◆ perturbationHamiltonian_

template<int D>

double Pscf::Rpg::Simulator< D >::perturbationHamiltonian_

protected

Perturbation to the standard Hamiltonian (if any).

A perturbation to the Hamiltonian, if any, is computed by an associated Perturbation object and added to the ideal and field components to obtain the total hamiltonian_ value.

Definition at line 679 of file rpg/fts/simulator/Simulator.h.

◆ iStep_

template<int D>

long Pscf::Rpg::Simulator< D >::iStep_

protected

Simulation step counter.

Definition at line 684 of file rpg/fts/simulator/Simulator.h.

◆ iTotalStep_

template<int D>

long Pscf::Rpg::Simulator< D >::iTotalStep_

protected

Simulation step counter.

Definition at line 689 of file rpg/fts/simulator/Simulator.h.

◆ seed_

template<int D>

long Pscf::Rpg::Simulator< D >::seed_

protected

Random number generator seed.

Definition at line 694 of file rpg/fts/simulator/Simulator.h.

◆ hasHamiltonian_

template<int D>

bool Pscf::Rpg::Simulator< D >::hasHamiltonian_

protected

Has the Hamiltonian been computed for the current w and c fields?

Definition at line 699 of file rpg/fts/simulator/Simulator.h.

◆ hasWc_

template<int D>

bool Pscf::Rpg::Simulator< D >::hasWc_

protected

Have eigen-components of the current w fields been computed ?

Definition at line 704 of file rpg/fts/simulator/Simulator.h.

◆ hasCc_

template<int D>

bool Pscf::Rpg::Simulator< D >::hasCc_

protected

Have eigen-components of the current c fields been computed ?

Definition at line 709 of file rpg/fts/simulator/Simulator.h.

◆ hasDc_

template<int D>

bool Pscf::Rpg::Simulator< D >::hasDc_

protected

Have functional derivatives of H[W] been computed ?

Definition at line 714 of file rpg/fts/simulator/Simulator.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

◆ Simulator()

◆ ~Simulator()

Member Function Documentation

◆ allocate()

◆ readParameters()

◆ simulate()

◆ analyze()

◆ clearData()

◆ outputTimers()

◆ outputMdeCounter()

◆ clearTimers()

◆ iStep()

◆ iTotalStep()

◆ analyzeChi()

◆ chiEvals()

◆ chiEval()

◆ chiEvecs() [1/2]

◆ chiEvecs() [2/2]

◆ sc() [1/2]

◆ sc() [2/2]

◆ computeHamiltonian()

◆ hamiltonian()

◆ idealHamiltonian()

◆ fieldHamiltonian()

◆ perturbationHamiltonian()

◆ hasHamiltonian()

◆ computeWc()

◆ wc() [1/2]

◆ wc() [2/2]

◆ hasWc()

◆ computeCc()

◆ cc() [1/2]

◆ cc() [2/2]

◆ hasCc()

◆ computeDc()

◆ dc() [1/2]

◆ dc() [2/2]

◆ hasDc()

◆ saveState()

◆ restoreState()

◆ clearState()

◆ system()

◆ compressor()

◆ hasCompressor()

◆ random()

◆ cudaRandom()

◆ hasPerturbation()

◆ perturbation() [1/2]

◆ perturbation() [2/2]

◆ hasRamp()

◆ ramp() [1/2]

◆ ramp() [2/2]

◆ readRandomSeed()

◆ compressorFactory()

◆ readCompressor()

◆ perturbationFactory()

◆ readPerturbation()

◆ setPerturbation()

◆ rampFactory()

◆ readRamp()

◆ setRamp()

Member Data Documentation

◆ random_

◆ cudaRandom_

◆ wc_

◆ cc_

◆ dc_

◆ state_

◆ hamiltonian_

◆ idealHamiltonian_

◆ fieldHamiltonian_

◆ perturbationHamiltonian_

◆ iStep_

◆ iTotalStep_