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

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

#include <WFields.h>

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

Public Types
using	RpWFields = Rp::WFields<D, RField<D>, FieldIo<D> >
	Alias for base class.

Public Member Functions
void	setRGrid (DeviceArray< cudaReal > &fields)
	Set new w fields, in unfolded real-space (r-grid) format.
void	setRGrid (DArray< RField< D > > const &fields, bool isSymmetric=false)
	Set fields values in real-space (r-grid) format.
Public Member Functions inherited from Pscf::Rp::WFields< D, RField< D >, FieldIo< D > >
void	setFieldIo (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< 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.
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	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?

Additional Inherited Members
Protected Member Functions inherited from Pscf::Rp::WFields< D, RField< D >, FieldIo< D > >
	WFields ()
	Constructor.
	~WFields ()
	Destructor.
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).

Detailed Description

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

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

Specializations of this template with D=1, 2, and 3 are derived from corresponding specializations of base class template Rp::Class, and inherit their public interface and almost all of their source code from this base class.

See also

Rp::WFields

Definition at line 36 of file rpg/field/WFields.h.

Member Typedef Documentation

RpWFields

template<int D>

using Pscf::Rpg::WFields< D >::RpWFields = Rp::WFields<D, RField<D>, FieldIo<D> >

Alias for base class.

Definition at line 56 of file rpg/field/WFields.h.

Member Function Documentation

setRGrid() [1/2]

template<int D>

void Pscf::Rpg::WFields< D >::setRGrid

(

DeviceArray< cudaReal > &

fields

)

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

The input 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 fields (input)

Definition at line 27 of file WFields.cu.

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

setRGrid() [2/2]

template<int D>

void Pscf::Rp::WFields< 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?

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

• rpg/field/WFields.h
• WFields.cu