Base class for additive perturbations of standard FTS Hamiltonian. More...

#include <Perturbation.h>

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

Public Member Functions
virtual void	readParameters (std::istream &in)
	Read parameters from archive.
virtual void	setup ()
	Complete any required initialization.
virtual double	hamiltonian (double unperturbedHamiltonian)
	Compute and return the perturbation to the Hamiltonian.
virtual void	incrementDc (DArray< typename T::RField > &dc)
	Modify the generalized forces to include perturbation.
virtual void	saveState ()
	Save any required internal state variables.
virtual void	restoreState ()
	Restore any required internal state variables.
virtual double	df ()
	Compute and return derivative of H w/ respect to parameter lambda.
T::Simulator const &	simulator () const
	Get parent typename T::Simulator by const reference.
T::System const &	system () const
	Get parent typename T::System by const reference.
double	lambda () const
	Get the perturbation parameter.
void	setLambda (double lambda)
	Set the perturbation parameter value.
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 ?

Protected Member Functions
	Perturbation (typename T::Simulator &simulator)
	Constructor.
virtual	~Perturbation ()=default
	Destructor.
T::Simulator &	simulator ()
	Get parent Simulator by non-const reference.
T::System &	system ()
	Get parent System by non-const reference.
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
double	lambda_
	Strength of the perturbation.

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 T>
class Pscf::Rp::Perturbation< D, T >

Base class for additive perturbations of standard FTS Hamiltonian.

Specializations of this class template are used as base classes for two closely analogous class templates, also named Perturbation, that are defined in Rpc and Rpg namespaces for use 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

Definition at line 31 of file fts/perturbation/Perturbation.h.

Constructor & Destructor Documentation

◆ Perturbation()

template<int D, class T>

Pscf::Rp::Perturbation< D, T >::Perturbation ( typename T::Simulator & simulator )

protected

Constructor.

Parameters

simulator parent Simulator object

Definition at line 21 of file Perturbation.tpp.

References lambda_, Util::ParamComposite::ParamComposite(), simulator(), and system().

◆ ~Perturbation()

template<int D, class T>

virtual Pscf::Rp::Perturbation< D, T >::~Perturbation ( )

protectedvirtualdefault

Destructor.

Reimplemented in Pscf::Rpc::Perturbation< D >, and Pscf::Rpg::Perturbation< D >.

Member Function Documentation

◆ readParameters()

template<int D, class T>

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

virtual

Read parameters from archive.

Empty default implementation.

Parameters

in	input parameter file stream

Reimplemented from Util::ParamComposite.

Definition at line 32 of file Perturbation.tpp.

◆ setup()

template<int D, class T>

void Pscf::Rp::Perturbation< D, T >::setup ( )

virtual

Complete any required initialization.

This method must be called just before the beginning of the main simulation loop, after an initial configuration is known. It may be used to complete any initialization that cannot be completed in the readParameters function.

The default implementation is an empty function.

Definition at line 39 of file Perturbation.tpp.

◆ hamiltonian()

template<int D, class T>

double Pscf::Rp::Perturbation< D, T >::hamiltonian ( double unperturbedHamiltonian )

virtual

Compute and return the perturbation to the Hamiltonian.

Default implementation returns 0.

Parameters

unperturbedHamiltonian Hamiltonian without perturbation

Definition at line 46 of file Perturbation.tpp.

◆ incrementDc()

template<int D, class T>

void Pscf::Rp::Perturbation< D, T >::incrementDc ( DArray< typename T::RField > & dc )

virtual

Modify the generalized forces to include perturbation.

Empty default implementation.

Definition at line 53 of file Perturbation.tpp.

◆ saveState()

template<int D, class T>

void Pscf::Rp::Perturbation< D, T >::saveState ( )

virtual

Save any required internal state variables.

This function should save any state variables that would need to be restored after a rejected Monte Carlo move or failure of the compressor to converge after an attempted Brownian dynamics move.

Definition at line 60 of file Perturbation.tpp.

◆ restoreState()

template<int D, class T>

void Pscf::Rp::Perturbation< D, T >::restoreState ( )

virtual

Restore any required internal state variables.

This function is called after rejection of an MC move or failure of an attempted BD step, and should restore the variables saved by the saveState function.

Definition at line 67 of file Perturbation.tpp.

◆ df()

template<int D, class T>

double Pscf::Rp::Perturbation< D, T >::df ( )

virtual

Compute and return derivative of H w/ respect to parameter lambda.

Default implementation returns 0.

Definition at line 74 of file Perturbation.tpp.

◆ simulator() [1/2]

template<int D, class T>

T::Simulator const & Pscf::Rp::Perturbation< D, T >::simulator ( ) const

inline

Get parent typename T::Simulator by const reference.

Definition at line 169 of file fts/perturbation/Perturbation.h.

Referenced by Perturbation().

◆ system() [1/2]

template<int D, class T>

T::System const & Pscf::Rp::Perturbation< D, T >::system ( ) const

inline

Get parent typename T::System by const reference.

Definition at line 185 of file fts/perturbation/Perturbation.h.

Referenced by Perturbation().

◆ lambda()

template<int D, class T>

double Pscf::Rp::Perturbation< D, T >::lambda ( ) const

inline

Get the perturbation parameter.

The perturbation parameter lambda is initialized to 1.0 in the Perturbation constructor.

Definition at line 116 of file fts/perturbation/Perturbation.h.

References lambda_.

Referenced by setLambda().

◆ setLambda()

template<int D, class T>

void Pscf::Rp::Perturbation< D, T >::setLambda ( double lambda )

Set the perturbation parameter value.

Parameters

lambda new value for the perturbation parameter

Definition at line 81 of file Perturbation.tpp.

References lambda().

◆ simulator() [2/2]

template<int D, class T>

T::Simulator & Pscf::Rp::Perturbation< D, T >::simulator ( )

inlineprotected

Get parent Simulator by non-const reference.

Definition at line 177 of file fts/perturbation/Perturbation.h.

◆ system() [2/2]

template<int D, class T>

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

inlineprotected

Get parent System by non-const reference.

Definition at line 193 of file fts/perturbation/Perturbation.h.

Member Data Documentation

◆ lambda_

template<int D, class T>

double Pscf::Rp::Perturbation< D, T >::lambda_

protected

Strength of the perturbation.

Definition at line 153 of file fts/perturbation/Perturbation.h.

Referenced by lambda(), and Perturbation().

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

◆ Perturbation()

◆ ~Perturbation()

Member Function Documentation

◆ readParameters()

◆ setup()

◆ hamiltonian()

◆ incrementDc()

◆ saveState()

◆ restoreState()

◆ df()

◆ simulator() [1/2]

◆ system() [1/2]

◆ lambda()

◆ setLambda()

◆ simulator() [2/2]

◆ system() [2/2]

Member Data Documentation

◆ lambda_