Pscf::Rpg::EinsteinCrystalPerturbation< D > Class Template Reference

Perturbation for Einstein crystal thermodynamic integration method. More...

#include <EinsteinCrystalPerturbation.h>

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

Public Member Functions
	EinsteinCrystalPerturbation (Simulator< D > &simulator)
	Constructor.
virtual	~EinsteinCrystalPerturbation ()
	Destructor.
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< RField< D > > &dc)
	Modify the generalized forces to include perturbation.
virtual double	df ()
	Compute and return derivative of free energy.
virtual void	saveState ()
	Save any required internal state variables.
virtual void	restoreState ()
	Restore any required internal state variables.
void	setClassName (const char *className)
	Set class name string.
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 >
DArrayParam< Type > &	readOptionalDArray (std::istream &in, const char *label, DArray< Type > &array, int n)
	Add and read an optional DArray < Type > parameter.
Public Member Functions inherited from Pscf::Rpg::Perturbation< D >
	Perturbation (Simulator< D > &simulator)
	Constructor.
virtual	~Perturbation ()
	Destructor.
Simulator< D > const &	simulator () const
	Get parent Simulator<D> by const reference.
System< D > const &	system () const
	Get parent System<D> 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 ?
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.

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.
Protected Member Functions inherited from Pscf::Rpg::Perturbation< D >
Simulator< D > &	simulator ()
	Get parent Simulator<D> by non-const reference.
System< D > &	system ()
	Get parent system<D> by non-const reference.
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 inherited from Pscf::Rpg::Perturbation< D >
double	lambda_
	Strength of the perturbation.

Detailed Description

template<int D>
class Pscf::Rpg::EinsteinCrystalPerturbation< D >

Perturbation for Einstein crystal thermodynamic integration method.

Definition at line 23 of file rpg/fts/perturbation/EinsteinCrystalPerturbation.h.

Constructor & Destructor Documentation

EinsteinCrystalPerturbation()

template<int D>

Pscf::Rpg::EinsteinCrystalPerturbation< D >::EinsteinCrystalPerturbation

(

Simulator< D > &

simulator

)

Constructor.

Definition at line 21 of file rpg/fts/perturbation/EinsteinCrystalPerturbation.tpp.

References Pscf::Rpg::EinsteinCrystalPerturbation< D >::setClassName().

~EinsteinCrystalPerturbation()

template<int D>

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

virtual

Destructor.

Definition at line 35 of file rpg/fts/perturbation/EinsteinCrystalPerturbation.tpp.

Member Function Documentation

readParameters()

template<int D>

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

virtual

Read parameters from archive.

Parameters

in	input parameter stream

Reimplemented from Pscf::Rpg::Perturbation< D >.

Definition at line 42 of file rpg/fts/perturbation/EinsteinCrystalPerturbation.tpp.

setup()

template<int D>

void Pscf::Rpg::EinsteinCrystalPerturbation< D >::setup ( )

virtual

Complete any required initialization.

Reimplemented from Pscf::Rpg::Perturbation< D >.

Definition at line 64 of file rpg/fts/perturbation/EinsteinCrystalPerturbation.tpp.

References Pscf::Rpg::FieldIo< D >::readFieldsRGrid(), and UTIL_CHECK.

hamiltonian()

template<int D>

double Pscf::Rpg::EinsteinCrystalPerturbation< D >::hamiltonian ( double unperturbedHamiltonian )

virtual

Compute and return the perturbation to the Hamiltonian.

Parameters

unperturbedHamiltonian

Hamiltonian in absence of perturbation

Reimplemented from Pscf::Rpg::Perturbation< D >.

Definition at line 107 of file rpg/fts/perturbation/EinsteinCrystalPerturbation.tpp.

References Pscf::Prdc::Cpu::RField< D >::allocate(), Pscf::Prdc::Cuda::Reduce::innerProduct(), and Pscf::Prdc::Cuda::VecOp::subVV().

incrementDc()

template<int D>

void Pscf::Rpg::EinsteinCrystalPerturbation< D >::incrementDc ( DArray< RField< D > > & dc )

virtual

Modify the generalized forces to include perturbation.

Reimplemented from Pscf::Rpg::Perturbation< D >.

Definition at line 147 of file rpg/fts/perturbation/EinsteinCrystalPerturbation.tpp.

References Pscf::Prdc::Cuda::VecOp::addVcVc(), Pscf::Prdc::Cpu::RField< D >::allocate(), Pscf::Prdc::Cuda::VecOp::mulEqS(), and Pscf::Prdc::Cuda::VecOp::subVV().

df()

template<int D>

double Pscf::Rpg::EinsteinCrystalPerturbation< D >::df ( )

virtual

Compute and return derivative of free energy.

Reimplemented from Pscf::Rpg::Perturbation< D >.

Definition at line 177 of file rpg/fts/perturbation/EinsteinCrystalPerturbation.tpp.

saveState()

template<int D>

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

virtual

Save any required internal state variables.

Reimplemented from Pscf::Rpg::Perturbation< D >.

Definition at line 185 of file rpg/fts/perturbation/EinsteinCrystalPerturbation.tpp.

restoreState()

template<int D>

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

virtual

Restore any required internal state variables.

Reimplemented from Pscf::Rpg::Perturbation< D >.

Definition at line 194 of file rpg/fts/perturbation/EinsteinCrystalPerturbation.tpp.

setClassName()

template<int D>

void Util::ParamComposite::setClassName

(

const char *

className

)

Set class name string.

Should be set in subclass constructor.

Definition at line 900 of file ParamComposite.cpp.

Referenced by Pscf::Rpg::EinsteinCrystalPerturbation< D >::EinsteinCrystalPerturbation().

read()

template<int D>

template<typename Type >

ScalarParam< Type > & Util::ParamComposite::read	(	std::istream &	in,
		const char *	label,
		Type &	value )

Add and read a new required ScalarParam < Type > object.

This is equivalent to ScalarParam<Type>(in, label, value, true).

Parameters

in	input stream for reading
label	Label string
value	reference to new ScalarParam< Type >

Definition at line 305 of file ParamComposite.h.

Referenced by pscfpp.command.Script::__init__(), pscfpp.field.Field::__init__(), pscfpp.output.Thermo::__init__(), pscfpp.param.Array::__init__(), pscfpp.param.Composite::__init__(), and pscfpp.param.Matrix::__init__().

readOptionalDArray()

template<int D>

template<typename Type >

DArrayParam< Type > & Util::ParamComposite::readOptionalDArray ( std::istream & in, const char * label, DArray< Type > & array, int n )

inline

Add and read an optional DArray < Type > parameter.

Parameters

in	input stream for reading
label	Label string for new array
array	DArray object
n	number of elements

Returns

reference to the new DArrayParam<Type> object

Definition at line 373 of file ParamComposite.h.

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

• rpg/fts/perturbation/EinsteinCrystalPerturbation.h
• rpg/fts/perturbation/EinsteinCrystalPerturbation.tpp