A container of fields stored in both basis and r-grid format. More...

#include <WFieldContainer.h>

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

Public Types
typedef WFieldsReal< D, RField< D >, FieldIo< D > >	Base
	Alias for base class template instantiation.

Public Member Functions
void	setRGrid (DeviceArray< cudaReal > &fields)
	Set new w fields, in unfolded real-space (r-grid) format.
void	setFieldIo (FieldIo< D > const &fieldIo)
	Create association with FIT (store pointer).
void	setNMonomer (int nMonomer)
	Set stored value of nMonomer.
void	allocateRGrid (IntVec< D > const &dimensions)
	Allocate or re-allocate memory for fields in rgrid format.
void	allocateBasis (int nBasis)
	Allocate or re-allocate memory for fields in basis format.
void	allocate (int nMonomer, int nBasis, IntVec< D > const &dimensions)
	Allocate memory for all fields.
void	setBasis (DArray< DArray< double > > const &fields)
	Set field component values, in symmetrized Fourier format.
void	setRGrid (DArray< RField< D > > const &fields, bool isSymmetric=false)
	Set fields values in real-space (r-grid) format.
void	readBasis (std::istream &in)
	Read fields from an input stream in symmetrized basis format.
void	readBasis (std::string filename)
	Read fields from a named file, in symmetrized basis format.
void	readRGrid (std::istream &in, bool isSymmetric=false)
	Reads fields from an input stream in real-space (r-grid) format.
void	readRGrid (std::string filename, bool isSymmetric=false)
	Reads fields from a named file in real-space (r-grid) format.
void	symmetrize ()
	Symmetrize r-grid fields, compute corresponding basis components.
void	clear ()
	Clear data stored in this object without deallocating.
void	writeBasis (std::ostream &out) const
	Write fields to an input stream in symmetrized basis format.
void	writeBasis (std::string filename) const
	Write fields to a named file, in symmetrized basis format.
void	writeRGrid (std::ostream &out) const
	Writes fields to an input stream in real-space (r-grid) format.
void	writeRGrid (std::string filename) const
	Writes fields to a named file in real-space (r-grid) format.
DArray< DArray< double > > const &	basis () const
	Get array of all fields in basis format.
DArray< double > const &	basis (int monomerId) const
	Get the field for one monomer type in basis format.
DArray< RField< D > > const &	rgrid () const
	Get array of all fields in r-space grid format.
RField< D > const &	rgrid (int monomerId) const
	Get the field for one monomer type in r-space grid format.
bool	isAllocatedRGrid () const
	Has memory been allocated for fields in r-grid format?
bool	isAllocatedBasis () const
	Has memory been allocated for fields in basis format?
bool	hasData () const
	Has field data been set in either format?
bool	isSymmetric () const
	Are fields symmetric under all elements of the space group?
Public Member Functions inherited from Pscf::Prdc::WFieldsReal< D, Prdc::Cuda::RField< D >, Rpg::FieldIo< D > >
	WFieldsReal ()
	Constructor.
	~WFieldsReal ()
	Destructor.
void	setFieldIo (Rpg::FieldIo< D > const &fieldIo)
	Create association with FIT (store pointer).
void	setReadUnitCell (UnitCell< D > &cell)
	Set unit cell used when reading field files.
void	setWriteUnitCell (UnitCell< D > const &cell)
	Set unit cell used when writing field files.
void	setNMonomer (int nMonomer)
	Set stored value of nMonomer.
void	allocateRGrid (IntVec< D > const &dimensions)
	Allocate or re-allocate memory for fields in rgrid format.
void	allocateBasis (int nBasis)
	Allocate or re-allocate memory for fields in basis format.
void	allocate (int nMonomer, int nBasis, IntVec< D > const &dimensions)
	Allocate memory for all fields.
void	setBasis (DArray< DArray< double > > const &fields)
	Set field component values, in symmetrized Fourier format.
void	setRGrid (DArray< Prdc::Cuda::RField< D > > const &fields, bool isSymmetric=false)
	Set fields values in real-space (r-grid) format.
void	readBasis (std::istream &in)
	Read fields from an input stream in symmetrized basis format.
void	readRGrid (std::istream &in, bool isSymmetric=false)
	Reads fields from an input stream in real-space (r-grid) format.
void	symmetrize ()
	Symmetrize r-grid fields, compute corresponding basis components.
void	clear ()
	Clear data stored in this object without deallocating.
Signal< void > &	signal ()
	Get a signal that notifies observers of field modification.
void	writeBasis (std::ostream &out) const
	Write fields to an input stream in symmetrized basis format.
void	writeRGrid (std::ostream &out) const
	Writes fields to an input stream in real-space (r-grid) format.
DArray< DArray< double > > const &	basis () const
	Get array of all fields in basis format.
DArray< Prdc::Cuda::RField< D > > const &	rgrid () const
	Get array of all fields in r-space grid format.
bool	isAllocatedRGrid () const
	Has memory been allocated for fields in r-grid format?
bool	isAllocatedBasis () const
	Has memory been allocated for fields in basis format?
bool	hasData () const
	Has field data been set in either format?
bool	isSymmetric () const
	Are fields symmetric under all elements of the space group?

Protected Member Functions
IntVec< D > const &	meshDimensions () const
	Get mesh dimensions in each direction, set on r-grid allocation.
int	meshSize () const
	Get mesh size (number of grid points), set on r-grid allocation.
int	nBasis () const
	Get number of basis functions, set on basis allocation.
int	nMonomer () const
	Get number of monomer types.
FieldIo< D > const &	fieldIo () const
	Get associated FIT object (const reference).
Protected Member Functions inherited from Pscf::Prdc::WFieldsReal< D, Prdc::Cuda::RField< D >, Rpg::FieldIo< D > >
IntVec< D > const &	meshDimensions () const
	Get mesh dimensions in each direction, set on r-grid allocation.
int	meshSize () const
	Get mesh size (number of grid points), set on r-grid allocation.
int	nBasis () const
	Get number of basis functions, set on basis allocation.
int	nMonomer () const
	Get number of monomer types.
Rpg::FieldIo< D > const &	fieldIo () const
	Get associated FIT object (const reference).

Detailed Description

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

A container of fields stored in both basis and r-grid format.

Almost all of the implementation of this class is defined by the base class template Prdc::WFieldsReal . See documentation of that template for information.

Definition at line 32 of file rpg/field/WFieldContainer.h.

Member Typedef Documentation

◆ Base

template<int D>

typedef WFieldsReal<D, RField<D>, FieldIo<D> > Pscf::Rpg::WFieldContainer< D >::Base

Alias for base class template instantiation.

Definition at line 39 of file rpg/field/WFieldContainer.h.

Member Function Documentation

◆ setRGrid() [1/2]

template<int D>

void Pscf::Rpg::WFieldContainer< D >::setRGrid ( DeviceArray< cudaReal > & fields )

Set new w fields, in unfolded real-space (r-grid) format.

The array fields is an unfolded array that contains fields for all monomer types, with the field for monomer 0 first, etc.

Parameters

fields unfolded array of new w (chemical potential) fields

Definition at line 29 of file rpg/field/WFieldContainer.tpp.

References Util::DArray< Data >::allocate(), isSymmetric(), meshDimensions(), meshSize(), nMonomer(), and Pscf::Prdc::WFieldsReal< D, RField< D >, FieldIo< D > >::setRGrid().

◆ setFieldIo()

template<int D>

void Pscf::Prdc::WFieldsReal< D, RField< D >, FieldIo< D > >::setFieldIo ( FieldIo< D > const & fieldIo )

Create association with FIT (store pointer).

Parameters

fieldIo associated FIT object

◆ setNMonomer()

template<int D>

void Pscf::Prdc::WFieldsReal< D, RField< D >, FieldIo< D > >::setNMonomer ( int nMonomer )

Set stored value of nMonomer.

May only be called once.

Parameters

nMonomer number of monomer types.

◆ allocateRGrid()

template<int D>

void Pscf::Prdc::WFieldsReal< D, RField< D >, FieldIo< D > >::allocateRGrid ( IntVec< D > const & dimensions )

Allocate or re-allocate memory for fields in rgrid format.

Parameters

dimensions dimensions of spatial mesh

◆ allocateBasis()

template<int D>

void Pscf::Prdc::WFieldsReal< D, RField< D >, FieldIo< D > >::allocateBasis ( int nBasis )

Allocate or re-allocate memory for fields in basis format.

Parameters

nBasis number of basis functions

◆ allocate()

template<int D>

void Pscf::Prdc::WFieldsReal< D, RField< D >, FieldIo< D > >::allocate	(	int	nMonomer,
		int	nBasis,
		IntVec< D > const &	dimensions )

Allocate memory for all fields.

This function may only be called once.

Parameters

nMonomer	number of monomer types
nBasis	number of basis functions
dimensions	dimensions of spatial mesh

◆ setBasis()

template<int D>

void Pscf::Prdc::WFieldsReal< D, RField< D >, FieldIo< D > >::setBasis ( DArray< DArray< double > > const & fields )

Set field component values, in symmetrized Fourier format.

This function also computes and stores the corresponding r-grid representation. On return, hasData and isSymmetric are both true.

The associated basis must be initialized on entry. As needed, r-grid and/or basis fields may be allocated within this function.

Parameters

fields array of new fields in basis format

◆ setRGrid() [2/2]

template<int D>

void Pscf::Prdc::WFieldsReal< D, RField< D >, FieldIo< D > >::setRGrid	(	DArray< RField< D > > const &	fields,
		bool	isSymmetric = false )

Set fields values in real-space (r-grid) format.

If the isSymmetric parameter is true, this function assumes that the fields are known to be symmetric and so computes and stores the corresponding basis components. If isSymmetric is false, it only sets the values in the r-grid format.

On return, hasData is true and the persistent isSymmetric flag defined by the class is set to the value of the isSymmetric input parameter.

As needed, r-grid and/or basis fields may be allocated within this function. If the isSymmetric parameter is true, the a basis must be initialized prior to entry.

Parameters

fields	array of new fields in r-grid format
isSymmetric	is this field symmetric under the space group?

◆ readBasis() [1/2]

template<int D>

void Pscf::Prdc::WFieldsReal< D, RField< D >, FieldIo< D > >::readBasis ( std::istream & in )

Read fields from an input stream in symmetrized basis format.

This function also computes and stores the corresponding r-grid representation. On return, hasData and isSymmetric are both true.

As needed, r-grid and/or basis fields can be allocated within this function, if not allocated on entry. An associated basis will be initialized if not initialized on entry.

Parameters

in	input stream from which to read fields

◆ readBasis() [2/2]

template<int D>

void Pscf::Prdc::WFieldsReal< D, RField< D >, FieldIo< D > >::readBasis ( std::string filename )

Read fields from a named file, in symmetrized basis format.

This function also computes and stores the corresponding r-grid representation. On return, hasData and isSymmetric are both true.

As needed, r-grid and/or basis fields may be allocated within this function, if not allocated on entry. An associated basis will be initialized if not initialized on entry.

Parameters

filename file from which to read fields

◆ readRGrid() [1/2]

template<int D>

void Pscf::Prdc::WFieldsReal< D, RField< D >, FieldIo< D > >::readRGrid	(	std::istream &	in,
		bool	isSymmetric = false )

Reads fields from an input stream in real-space (r-grid) format.

If the isSymmetric parameter is true, this function assumes that the fields are known to be symmetric and so computes and stores the corresponding basis components. If isSymmetric is false, it only sets the values in the r-grid format.

On return, hasData is true and the persistent isSymmetric flag defined by the class is set to the value of the isSymmetric input parameter.

As needed, r-grid and/or basis fields may be allocated within this function, if not allocated on entry. An associated basis will be initialized if not initialized on entry.

Parameters

in	input stream from which to read fields
isSymmetric	is this field symmetric under the space group?

◆ readRGrid() [2/2]

template<int D>

void Pscf::Prdc::WFieldsReal< D, RField< D >, FieldIo< D > >::readRGrid	(	std::string	filename,
		bool	isSymmetric = false )

Reads fields from a named file in real-space (r-grid) format.

If the isSymmetric parameter is true, this function assumes that the fields are known to be symmetric and so computes and stores the corresponding basis components. If isSymmetric is false, it only sets the values in the r-grid format.

On return, hasData is true and the persistent isSymmetric flag defined by the class is set to the value of the isSymmetric input parameter.

As needed, r-grid and/or basis fields may be allocated within this function, if not allocated on entry. An associated basis will be initialized if not initialized on entry.

Parameters

filename	file from which to read fields
isSymmetric	Is this field symmetric under the space group?

◆ symmetrize()

template<int D>

void Pscf::Prdc::WFieldsReal< D, RField< D >, FieldIo< D > >::symmetrize ( )

Symmetrize r-grid fields, compute corresponding basis components.

This function may be used after setting or reading w fields in r-grid format that are known to be symmetric under the space group to remove small deviations from symmetry and generate basis components.

The function symmetrizes the fields by converting from r-grid to basis format and then back again, while also storing the resulting basis components and setting isSymmetric() true.

This function assumes that the current wFieldsRGrid fields are known by the user to be symmetric, and does NOT check this. Applying this function to fields that are not symmetric will silently corrupt the fields.

On entry, hasData() must be true and isSymmetric() must be false. On exit, isSymmetric() is true.

◆ clear()

template<int D>

void Pscf::Prdc::WFieldsReal< D, RField< D >, FieldIo< D > >::clear ( )

Clear data stored in this object without deallocating.

◆ writeBasis() [1/2]

template<int D>

void Pscf::Prdc::WFieldsReal< D, RField< D >, FieldIo< D > >::writeBasis ( std::ostream & out ) const

Write fields to an input stream in symmetrized basis format.

Parameters

out	output stream to which to write fields

◆ writeBasis() [2/2]

template<int D>

void Pscf::Prdc::WFieldsReal< D, RField< D >, FieldIo< D > >::writeBasis ( std::string filename ) const

Write fields to a named file, in symmetrized basis format.

Parameters

filename file to which to write fields

◆ writeRGrid() [1/2]

template<int D>

void Pscf::Prdc::WFieldsReal< D, RField< D >, FieldIo< D > >::writeRGrid ( std::ostream & out ) const

Writes fields to an input stream in real-space (r-grid) format.

Parameters

out	output stream to which to write fields

◆ writeRGrid() [2/2]

template<int D>

void Pscf::Prdc::WFieldsReal< D, RField< D >, FieldIo< D > >::writeRGrid ( std::string filename ) const

Writes fields to a named file in real-space (r-grid) format.

Parameters

filename file to which to write fields

◆ basis() [1/2]

template<int D>

DArray< DArray< double > > const & Pscf::Prdc::WFieldsReal< D, RField< D >, FieldIo< D > >::basis ( ) const

Get array of all fields in basis format.

The array capacity is equal to the number of monomer types.

◆ basis() [2/2]

template<int D>

DArray< double > const & Pscf::Prdc::WFieldsReal< D, RField< D >, FieldIo< D > >::basis ( int monomerId ) const

Get the field for one monomer type in basis format.

An Exception is thrown if isSymmetric is false.

Parameters

monomerId integer monomer type index (0,...,nMonomer-1)

◆ rgrid() [1/2]

template<int D>

DArray< RField< D > > const & Pscf::Prdc::WFieldsReal< D, RField< D >, FieldIo< D > >::rgrid ( ) const

Get array of all fields in r-space grid format.

The array capacity is equal to the number of monomer types.

◆ rgrid() [2/2]

template<int D>

RField< D > const & Pscf::Prdc::WFieldsReal< D, RField< D >, FieldIo< D > >::rgrid ( int monomerId ) const

Get the field for one monomer type in r-space grid format.

Parameters

monomerId integer monomer type index (0,..,nMonomer-1)

◆ isAllocatedRGrid()

template<int D>

bool Pscf::Prdc::WFieldsReal< D, RField< D >, FieldIo< D > >::isAllocatedRGrid ( ) const

Has memory been allocated for fields in r-grid format?

◆ isAllocatedBasis()

template<int D>

bool Pscf::Prdc::WFieldsReal< D, RField< D >, FieldIo< D > >::isAllocatedBasis ( ) const

Has memory been allocated for fields in basis format?

◆ hasData()

template<int D>

bool Pscf::Prdc::WFieldsReal< D, RField< D >, FieldIo< D > >::hasData ( ) const

Has field data been set in either format?

This flag is set true in setBasis and setRGrid.

◆ isSymmetric()

template<int D>

bool Pscf::Prdc::WFieldsReal< D, RField< D >, FieldIo< D > >::isSymmetric ( ) const

Are fields symmetric under all elements of the space group?

A valid basis format exists if and only if isSymmetric is true. This flag is set true when the fields are input in basis format by the function setBasis or readBasis, or when they are set in grid format by calling the function setRGrid or readRGrid with function parameter isSymmetric == true.

Referenced by setRGrid().

◆ meshDimensions()

template<int D>

IntVec< D > const & Pscf::Prdc::WFieldsReal< D, RField< D >, FieldIo< D > >::meshDimensions ( ) const

protected

Get mesh dimensions in each direction, set on r-grid allocation.

Referenced by setRGrid().

◆ meshSize()

template<int D>

int Pscf::Prdc::WFieldsReal< D, RField< D >, FieldIo< D > >::meshSize ( ) const

protected

Get mesh size (number of grid points), set on r-grid allocation.

Referenced by setRGrid().

◆ nBasis()

template<int D>

int Pscf::Prdc::WFieldsReal< D, RField< D >, FieldIo< D > >::nBasis ( ) const

protected

Get number of basis functions, set on basis allocation.

◆ nMonomer()

template<int D>

int Pscf::Prdc::WFieldsReal< D, RField< D >, FieldIo< D > >::nMonomer ( ) const

protected

Get number of monomer types.

Referenced by setRGrid().

◆ fieldIo()

template<int D>

FieldIo< D > const & Pscf::Prdc::WFieldsReal< D, RField< D >, FieldIo< D > >::fieldIo ( ) const

protected

Get associated FIT object (const reference).

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

Public Types

Public Member Functions

Protected Member Functions

Detailed Description

Member Typedef Documentation

◆ Base

Member Function Documentation

◆ setRGrid() [1/2]

◆ setFieldIo()

◆ setNMonomer()

◆ allocateRGrid()

◆ allocateBasis()

◆ allocate()

◆ setBasis()

◆ setRGrid() [2/2]

◆ readBasis() [1/2]

◆ readBasis() [2/2]

◆ readRGrid() [1/2]

◆ readRGrid() [2/2]

◆ symmetrize()

◆ clear()

◆ writeBasis() [1/2]

◆ writeBasis() [2/2]

◆ writeRGrid() [1/2]

◆ writeRGrid() [2/2]

◆ basis() [1/2]

◆ basis() [2/2]

◆ rgrid() [1/2]

◆ rgrid() [2/2]

◆ isAllocatedRGrid()

◆ isAllocatedBasis()

◆ hasData()

◆ isSymmetric()

◆ meshDimensions()

◆ meshSize()

◆ nBasis()

◆ nMonomer()

◆ fieldIo()