Spatial domain and spatial discretization for a periodic structure. More...

#include <Domain.h>

Inheritance diagram for Pscf::Pspg::Domain< D >:

Public Member Functions
Construction, Initialization and Destruction
	Domain ()
	Constructor. More...

	~Domain ()
	Destructor. More...

void	setFileMaster (FileMaster &fileMaster)
	Create association with a FileMaster, needed by FieldIo. More...

virtual void	readParameters (std::istream &in)
	Read body of parameter block (without opening and closing lines). More...

void	readRGridFieldHeader (std::istream &in, int &nMonomer)
	Read initialization data from header of an r-grid field file. More...

void	setUnitCell (UnitCell< D > const &unitCell)
	Set the unit cell, given a UnitCell<D> object. More...

void	setUnitCell (typename UnitCell< D >::LatticeSystem lattice, FSArray< double, 6 > const &parameters)
	Set the unit cell state, given the lattice and parameters. More...

void	setUnitCell (FSArray< double, 6 > const &parameters)
	Set unit cell parameters. More...

void	makeBasis ()
	Construct basis if not done already. More...

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

	ParamComposite (const ParamComposite &other)
	Copy constructor. More...

	ParamComposite (int capacity)
	Constructor. More...

virtual	~ParamComposite ()
	Virtual destructor. More...

void	resetParam ()
	Resets ParamComposite to its empty state. More...

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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. More...

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. More...

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. More...

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. More...

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. More...

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. More...

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. More...

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. More...

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. More...

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. More...

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

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. More...

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

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

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

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

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

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

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

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. More...

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. More...

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. More...

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. More...

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. More...

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. More...

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. More...

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. More...

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. More...

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. More...

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. More...

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. More...

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. More...

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. More...

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

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

End &	addEnd ()
	Add a closing bracket. More...

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

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

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

bool	isActive () const
	Is this parameter active? More...

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

virtual void	readParam (std::istream &in)=0
	Read parameter(s) from file. More...

virtual void	writeParam (std::ostream &out) const =0
	Read parameter(s) to file. More...

virtual void	load (Serializable::IArchive &ar)
	Load internal state from an archive. More...

virtual void	save (Serializable::OArchive &ar)
	Save internal state to an archive. More...

virtual void	resetParam ()
	Nontrivial implementation provided by ParamComposite subclass. More...

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

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

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

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

virtual void	save (OArchive &ar)=0
	Save to an archive. More...

virtual void	load (IArchive &ar)=0
	Load from an archive. More...

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

	MpiFileIo (const MpiFileIo &other)
	Copy constructor. More...

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

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

void	clearCommunicator ()
	Clear (nullify) the communicator. More...

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

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

Accessors
UnitCell< D > &	unitCell ()
	Get UnitCell by reference. More...

UnitCell< D > const &	unitCell () const
	Get UnitCell by const reference. More...

Mesh< D > &	mesh ()
	Get the spatial Mesh by reference. More...

Mesh< D > const &	mesh () const
	Get the spatial Mesh by const reference. More...

SpaceGroup< D > const &	group () const
	Get the SpaceGroup object by const reference. More...

Basis< D > &	basis ()
	Get the Basis by reference. More...

Basis< D > const &	basis () const
	Get the Basis by const reference. More...

FFT< D > &	fft ()
	Get the FFT object by reference. More...

FFT< D > const &	fft () const
	Get associated FFT object by const reference. More...

WaveList< D > &	waveList ()
	Get the WaveList object by reference. More...

WaveList< D > const &	waveList () const
	Get associated WaveList object by const reference. More...

FieldIo< D > &	fieldIo ()
	Get associated FieldIo object. More...

FieldIo< D > const &	fieldIo () const
	Get associated FieldIo object by const reference. More...

UnitCell< D >::LatticeSystem	lattice () const
	Get the lattice system (enumeration value). More...

std::string	groupName () const
	Get group name. More...

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

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

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

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

static bool	echo ()
	Get echo parameter. More...

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

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

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

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

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

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

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. More...

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. More...

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. More...

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. More...

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. More...

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. More...

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

	ParamComponent (const ParamComponent &other)
	Copy constructor. More...

Detailed Description

template<int D>
class Pscf::Pspg::Domain< D >

Spatial domain and spatial discretization for a periodic structure.

A Domain has (among other components):

a Mesh
a UnitCell
a SpaceGroup
a Basis
an Fft
a WaveList
a FieldIo
a lattice system enumeration value
a groupName string

Definition at line 48 of file pspg/field/Domain.h.

Constructor & Destructor Documentation

◆ Domain()

template<int D>

Pscf::Pspg::Domain< D >::Domain

Constructor.

Definition at line 23 of file pspg/field/Domain.tpp.

References Util::ParamComposite::setClassName().

◆ ~Domain()

template<int D>

Pscf::Pspg::Domain< D >::~Domain

Destructor.

Definition at line 39 of file pspg/field/Domain.tpp.

Member Function Documentation

◆ setFileMaster()

template<int D>

void Pscf::Pspg::Domain< D >::setFileMaster ( FileMaster & fileMaster )

Create association with a FileMaster, needed by FieldIo.

Parameters

fileMaster associated FileMaster object.

Definition at line 43 of file pspg/field/Domain.tpp.

◆ readParameters()

template<int D>

void Pscf::Pspg::Domain< D >::readParameters ( std::istream & in )

virtual

Read body of parameter block (without opening and closing lines).

Reads unit cell, mesh dimensions and space group name.

Parameters

in	input parameter stream

Reimplemented from Util::ParamComposite.

Definition at line 55 of file pspg/field/Domain.tpp.

References UTIL_CHECK.

◆ readRGridFieldHeader()

template<int D>

void Pscf::Pspg::Domain< D >::readRGridFieldHeader	(	std::istream &	in,
		int &	nMonomer
	)

Read initialization data from header of an r-grid field file.

The header for an r-grid field file contains all data needed to initialize a domain, i.e., unit cell, mesh and group name.

Parameters

in	input parameter stream
nMonomer	number of monomers in field file (output)

Definition at line 99 of file pspg/field/Domain.tpp.

References UTIL_THROW.

◆ setUnitCell() [1/3]

template<int D>

void Pscf::Pspg::Domain< D >::setUnitCell ( UnitCell< D > const & unitCell )

Set the unit cell, given a UnitCell<D> object.

Initializes basis if not done previously.

Parameters

unitCell new unit cell

Definition at line 135 of file pspg/field/Domain.tpp.

References UTIL_CHECK.

◆ setUnitCell() [2/3]

template<int D>

void Pscf::Pspg::Domain< D >::setUnitCell	(	typename UnitCell< D >::LatticeSystem	lattice,
		FSArray< double, 6 > const &	parameters
	)

Set the unit cell state, given the lattice and parameters.

Initializes basis if not done previously.

Parameters

lattice	lattice system
parameters	array of unit cell parameters

Definition at line 154 of file pspg/field/Domain.tpp.

References UTIL_CHECK.

◆ setUnitCell() [3/3]

template<int D>

void Pscf::Pspg::Domain< D >::setUnitCell ( FSArray< double, 6 > const & parameters )

Set unit cell parameters.

Initializes basis if not done previously. Lattice system must already be set to non-null value on entry.

Parameters

parameters array of unit cell parameters

Definition at line 174 of file pspg/field/Domain.tpp.

References Util::FSArray< Data, Capacity >::size(), and UTIL_CHECK.

◆ makeBasis()

template<int D>

void Pscf::Pspg::Domain< D >::makeBasis

Construct basis if not done already.

Definition at line 187 of file pspg/field/Domain.tpp.

References UTIL_CHECK.

◆ unitCell() [1/2]

template<int D>

UnitCell< D > & Pscf::Pspg::Domain< D >::unitCell

inline

Get UnitCell by reference.

Definition at line 274 of file pspg/field/Domain.h.

◆ unitCell() [2/2]

template<int D>

UnitCell< D > const & Pscf::Pspg::Domain< D >::unitCell

inline

Get UnitCell by const reference.

Definition at line 279 of file pspg/field/Domain.h.

◆ mesh() [1/2]

template<int D>

Mesh< D > & Pscf::Pspg::Domain< D >::mesh

inline

Get the spatial Mesh by reference.

Definition at line 284 of file pspg/field/Domain.h.

◆ mesh() [2/2]

template<int D>

Mesh< D > const & Pscf::Pspg::Domain< D >::mesh

inline

Get the spatial Mesh by const reference.

Definition at line 289 of file pspg/field/Domain.h.

◆ group()

template<int D>

SpaceGroup< D > const & Pscf::Pspg::Domain< D >::group

inline

Get the SpaceGroup object by const reference.

Definition at line 294 of file pspg/field/Domain.h.

◆ basis() [1/2]

template<int D>

Basis< D > & Pscf::Pspg::Domain< D >::basis

inline

Get the Basis by reference.

Definition at line 299 of file pspg/field/Domain.h.

◆ basis() [2/2]

template<int D>

Basis< D > const & Pscf::Pspg::Domain< D >::basis

inline

Get the Basis by const reference.

Definition at line 304 of file pspg/field/Domain.h.

◆ fft() [1/2]

template<int D>

FFT< D > & Pscf::Pspg::Domain< D >::fft

inline

Get the FFT object by reference.

Definition at line 309 of file pspg/field/Domain.h.

◆ fft() [2/2]

template<int D>

FFT< D > const & Pscf::Pspg::Domain< D >::fft

inline

Get associated FFT object by const reference.

Definition at line 314 of file pspg/field/Domain.h.

◆ waveList() [1/2]

template<int D>

WaveList< D > & Pscf::Pspg::Domain< D >::waveList

inline

Get the WaveList object by reference.

Definition at line 319 of file pspg/field/Domain.h.

◆ waveList() [2/2]

template<int D>

WaveList< D > const & Pscf::Pspg::Domain< D >::waveList

inline

Get associated WaveList object by const reference.

Definition at line 324 of file pspg/field/Domain.h.

◆ fieldIo() [1/2]

template<int D>

FieldIo< D > & Pscf::Pspg::Domain< D >::fieldIo

inline

Get associated FieldIo object.

Definition at line 329 of file pspg/field/Domain.h.

◆ fieldIo() [2/2]

template<int D>

FieldIo< D > const & Pscf::Pspg::Domain< D >::fieldIo

inline

Get associated FieldIo object by const reference.

Definition at line 334 of file pspg/field/Domain.h.

◆ lattice()

template<int D>

UnitCell< D >::LatticeSystem Pscf::Pspg::Domain< D >::lattice

inline

Get the lattice system (enumeration value).

Definition at line 340 of file pspg/field/Domain.h.

◆ groupName()

template<int D>

std::string Pscf::Pspg::Domain< D >::groupName

inline

Get group name.

Definition at line 345 of file pspg/field/Domain.h.

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

Public Member Functions

Accessors

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ Domain()

◆ ~Domain()

Member Function Documentation

◆ setFileMaster()

◆ readParameters()

◆ readRGridFieldHeader()

◆ setUnitCell() [1/3]

◆ setUnitCell() [2/3]

◆ setUnitCell() [3/3]

◆ makeBasis()

◆ unitCell() [1/2]

◆ unitCell() [2/2]

◆ mesh() [1/2]

◆ mesh() [2/2]

◆ group()

◆ basis() [1/2]

◆ basis() [2/2]

◆ fft() [1/2]

◆ fft() [2/2]

◆ waveList() [1/2]

◆ waveList() [2/2]

◆ fieldIo() [1/2]

◆ fieldIo() [2/2]

◆ lattice()

◆ groupName()