File input/output operations and format conversions for fields. More...

#include <FieldIo.h>

Inheritance diagram for Pscf::Rpc::FieldIo< D >:

Public Types
typedef Rp::FieldIo< D, RField< D >, RFieldDft< D >, FFT< D > >	Base
	Alias for base class.

Public Member Functions
bool	readFieldsRGrid (std::istream &in, DArray< RField< D > > &fields, UnitCell< D > &unitCell) const override
	Read array of RField objects (r-grid fields) from a stream.
void	readFieldsRGridData (std::istream &in, DArray< RField< D > > &fields, int nMonomer) const override
	Read data for an array of r-grid fields, with no header section.
bool	readFieldRGrid (std::istream &in, RField< D > &field, UnitCell< D > &unitCell) const override
	Read a single RField (field on an r-space grid) from a stream.
void	writeFieldsRGrid (std::ostream &out, DArray< RField< D > > const &fields, UnitCell< D > const &unitCell, bool writeHeader=true, bool isSymmetric=true, bool writeMeshSize=true) const override
	Write array of RField objects (fields on r-space grid) to a stream.
void	writeFieldRGrid (std::ostream &out, RField< D > const &field, UnitCell< D > const &unitCell, bool writeHeader=true, bool isSymmetric=true) const override
	Write a single RField (field on an r-space grid) to a stream.
void	readFieldsKGrid (std::istream &in, DArray< RFieldDft< D > > &fields, UnitCell< D > &unitCell) const override
	Read array of RFieldDft objects (k-space fields) from a stream.
void	writeFieldsKGrid (std::ostream &out, DArray< RFieldDft< D > > const &fields, UnitCell< D > const &unitCell, bool isSymmetric=true) const override
	Write array of RFieldDft objects (k-space fields) to file.
void	convertBasisToKGrid (DArray< double > const &components, RFieldDft< D > &dft) const override
	Convert a field from symmetrized basis to Fourier grid (k-grid).
void	convertKGridToBasis (RFieldDft< D > const &in, DArray< double > &out, bool checkSymmetry=true, double epsilon=1.0e-8) const override
	Convert a field from Fourier (k-grid) to symmetrized basis form.
bool	hasSymmetry (RFieldDft< D > const &in, double epsilon=1.0e-8, bool verbose=true) const override
	Check if a k-grid field has the declared space group symmetry.
void	compareFieldsRGrid (DArray< RField< D > > const &field1, DArray< RField< D > > const &field2) const override
	Compare two fields in r-grid format, output a report.
void	scaleFieldRGrid (RField< D > &field, double factor) const override
	Rescale a single r-grid field by a scalar factor.
void	expandRGridDimension (std::ostream &out, DArray< RField< D > > const &fields, UnitCell< D > const &unitCell, int d, DArray< int > const &newGridDimensions) const override
	Expand spatial dimension of an array of r-grid fields.
void	replicateUnitCell (std::ostream &out, DArray< RField< D > > const &fields, UnitCell< D > const &unitCell, IntVec< D > const &replicas) const override
	Write r-grid fields in a replicated unit cell to std::ostream.
void	writeFieldBasis (std::ostream &out, DArray< double > const &field, UnitCell< D > const &unitCell) const
	Write a single field in basis format to an output stream.
void	writeFieldBasis (std::string filename, DArray< double > const &field, UnitCell< D > const &unitCell) const
	Write single field in basis format to a named file.
void	writeFieldsBasis (std::ostream &out, DArray< DArray< double > > const &fields, UnitCell< D > const &unitCell) const
	Write an array of fields in basis format to an output stream.
void	writeFieldsBasis (std::string filename, DArray< DArray< double > > const &fields, UnitCell< D > const &unitCell) const
	Write an array of fields in basis format to a named file.
bool	readFieldsRGrid (std::string filename, DArray< RField< D > > &fields, UnitCell< D > &unitCell) const
	Read an array of r-grid fields from a named file.
bool	readFieldRGrid (std::string filename, RField< D > &field, UnitCell< D > &unitCell) const
	Read a single r-grid field from a named file.
void	writeFieldsRGrid (std::string filename, DArray< RField< D > > const &fields, UnitCell< D > const &unitCell, bool isSymmetric=true) const
	Write an array of r-grid fields to a named file.
void	writeFieldRGrid (std::string filename, RField< D > const &field, UnitCell< D > const &unitCell, bool isSymmetric=true) const
	Write a single r-grid field to a named file.
void	readFieldsKGrid (std::string filename, DArray< RFieldDft< D > > &fields, UnitCell< D > &unitCell) const
	Read an array of k-grid fields from a named file.
void	writeFieldsKGrid (std::string filename, DArray< RFieldDft< D > > const &fields, UnitCell< D > const &unitCell, bool isSymmetric=true) const
	Write an array of k-grid fields to a named file.
void	replicateUnitCell (std::string filename, DArray< RField< D > > const &fields, UnitCell< D > const &unitCell, IntVec< D > const &replicas) const
	Write r-grid fields in a replicated unit cell to a named file.
void	replicateUnitCell (std::string const &inFileName, std::string const &outFileName, IntVec< D > const &replicas) const
	Write replicated fields read from one file to another.
void	expandRGridDimension (std::string filename, DArray< RField< D > > const &fields, UnitCell< D > const &unitCell, int d, DArray< int > newGridDimensions) const
	Increase D for an array of r-grid fields, write to a named file.
void	expandRGridDimension (std::string const &inFileName, std::string const &outFileName, int d, DArray< int > newGridDimensions) const
	Increase D for an r-grid field file.
void	convertBasisToKGrid (DArray< DArray< double > > const &in, DArray< RFieldDft< D > > &out) const
	Convert an array of fields from basis to Fourier (k-grid) form.
void	convertBasisToKGrid (std::string const &inFileName, std::string const &outFileName) const
	Convert a field file from basis to Fourier (k-grid) format.
void	convertKGridToBasis (DArray< RFieldDft< D > > const &in, DArray< DArray< double > > &out, bool checkSymmetry=true, double epsilon=1.0e-8) const
	Convert an array of fields from Fourier (k-grid) to basis form.
void	convertKGridToBasis (std::string const &inFileName, std::string const &outFileName) const
	Convert a field file from Fourier (k-grid) to basis format.
bool	hasSymmetry (RField< D > const &in, double epsilon=1.0e-8, bool verbose=true) const
	Check if an r-grid field has the declared space group symmetry.
bool	hasSymmetry (std::string const &inFileName, double epsilon=1.0E-8) const
	Check if an r-grid field file has declared space group symmetry.
void	compareFieldsRGrid (std::string const &filename1, std::string const &filename2) const
	Compare two r-grid field files, write a report to Log file.
void	scaleFieldsRGrid (DArray< RField< D > > &fields, double factor) const
	Scale an array of r-grid fields by a scalar.
void	scaleFieldsRGrid (std::string const &inFileName, const std::string &outFileName, double factor) const
	Multiply all fields in an r-grid field file by a scalar.
Public Member Functions inherited from Pscf::Rp::FieldIo< D, RField< D >, RFieldDft< D >, FFT< D > >
void	associate (Mesh< D > const &mesh, FFT const &fft, typename UnitCell< D >::LatticeSystem const &lattice, bool const &hasGroup, std::string const &groupName, SpaceGroup< D > const &group, Basis< D > &basis)
	Create associations with other members of the parent Domain.
void	setFileMaster (FileMaster const &fileMaster)
	Create an association with a FileMaster.
void	setNMonomer (int nMonomer)
	Set the number of monomer types.
void	readFieldsBasis (std::istream &in, DArray< DArray< double > > &fields, UnitCell< D > &unitCell) const
	Read an array of fields in basis format from an input stream.
void	readFieldsBasis (std::string filename, DArray< DArray< double > > &fields, UnitCell< D > &unitCell) const
	Read an array of fields in basis format from a named file.
void	readFieldBasis (std::istream &in, DArray< double > &field, UnitCell< D > &unitCell) const
	Read a single field in basis format from an input stream.
void	readFieldBasis (std::string filename, DArray< double > &field, UnitCell< D > &unitCell) const
	Read a single field in basis format from a named file.
void	writeFieldsBasis (std::ostream &out, DArray< DArray< double > > const &fields, UnitCell< D > const &unitCell) const
	Write an array of fields in basis format to an output stream.
void	writeFieldsBasis (std::string filename, DArray< DArray< double > > const &fields, UnitCell< D > const &unitCell) const
	Write an array of fields in basis format to a named file.
void	writeFieldBasis (std::ostream &out, DArray< double > const &field, UnitCell< D > const &unitCell) const
	Write a single field in basis format to an output stream.
void	writeFieldBasis (std::string filename, DArray< double > const &field, UnitCell< D > const &unitCell) const
	Write single field in basis format to a named file.
bool	readFieldsRGrid (std::string filename, DArray< RField< D > > &fields, UnitCell< D > &unitCell) const
	Read an array of r-grid fields from a named file.
bool	readFieldRGrid (std::string filename, RField< D > &field, UnitCell< D > &unitCell) const
	Read a single r-grid field from a named file.
void	writeFieldsRGrid (std::string filename, DArray< RField< D > > const &fields, UnitCell< D > const &unitCell, bool isSymmetric=true) const
	Write an array of r-grid fields to a named file.
void	writeFieldRGrid (std::string filename, RField< D > const &field, UnitCell< D > const &unitCell, bool isSymmetric=true) const
	Write a single r-grid field to a named file.
void	readFieldsKGrid (std::string filename, DArray< RFieldDft< D > > &fields, UnitCell< D > &unitCell) const
	Read an array of k-grid fields from a named file.
void	writeFieldsKGrid (std::string filename, DArray< RFieldDft< D > > const &fields, UnitCell< D > const &unitCell, bool isSymmetric=true) const
	Write an array of k-grid fields to a named file.
void	convertBasisToKGrid (DArray< DArray< double > > const &in, DArray< RFieldDft< D > > &out) const
	Convert an array of fields from basis to Fourier (k-grid) form.
void	convertKGridToBasis (DArray< RFieldDft< D > > const &in, DArray< DArray< double > > &out, bool checkSymmetry=true, double epsilon=1.0e-8) const
	Convert an array of fields from Fourier (k-grid) to basis form.
void	convertBasisToRGrid (DArray< double > const &in, RField< D > &out) const
	Convert a single field from basis to r-grid format.
void	convertBasisToRGrid (DArray< DArray< double > > const &in, DArray< RField< D > > &out) const
	Convert an array of fields from basis to r-grid format.
void	convertRGridToBasis (RField< D > const &in, DArray< double > &out, bool checkSymmetry=true, double epsilon=1.0e-8) const
	Convert a single field from r-grid to basis form.
void	convertRGridToBasis (DArray< RField< D > > const &in, DArray< DArray< double > > &out, bool checkSymmetry=true, double epsilon=1.0e-8) const
	Convert an array of fields from r-grid to basis format.
void	convertKGridToRGrid (DArray< RFieldDft< D > > const &in, DArray< RField< D > > &out) const
	Convert an array of field from k-grid to r-grid format.
void	convertKGridToRGrid (RFieldDft< D > const &in, RField< D > &out) const
	Convert a single field from k-grid to r-grid format.
void	convertRGridToKGrid (DArray< RField< D > > const &in, DArray< RFieldDft< D > > &out) const
	Convert an array of fields from r-grid to k-grid (Fourier) format.
void	convertRGridToKGrid (RField< D > const &in, RFieldDft< D > &out) const
	Convert a field from r-grid to k-grid (Fourier) format.
void	convertBasisToRGrid (std::string const &inFileName, std::string const &outFileName) const
	Convert a field file from basis format to r-grid format.
void	convertRGridToBasis (std::string const &inFileName, std::string const &outFileName) const
	Convert a field file from r-grid to basis format.
void	convertKGridToRGrid (std::string const &inFileName, std::string const &outFileName) const
	Convert a field file from Fourier (k-grid) to r-grid format.
void	convertRGridToKGrid (std::string const &inFileName, std::string const &outFileName) const
	Convert a field file from r-grid to Fourier (k-grid) format.
void	convertKGridToBasis (std::string const &inFileName, std::string const &outFileName) const
	Convert a field file from Fourier (k-grid) to basis format.
void	convertBasisToKGrid (std::string const &inFileName, std::string const &outFileName) const
	Convert a field file from basis to Fourier (k-grid) format.
bool	hasSymmetry (RField< D > const &in, double epsilon=1.0e-8, bool verbose=true) const
	Check if an r-grid field has the declared space group symmetry.
bool	hasSymmetry (std::string const &inFileName, double epsilon=1.0E-8) const
	Check if an r-grid field file has declared space group symmetry.
void	compareFieldsBasis (DArray< DArray< double > > const &field1, DArray< DArray< double > > const &field2) const
	Compare array of fields in basis form, write a report to Log file.
void	compareFieldsBasis (std::string const &filename1, std::string const &filename2) const
	Compare two r-grid field files, write a report to Log file.
void	compareFieldsRGrid (std::string const &filename1, std::string const &filename2) const
	Compare two r-grid field files, write a report to Log file.
virtual void	scaleFieldBasis (DArray< double > &field, double factor) const
	Multiply a single field in basis form by a real scalar.
void	scaleFieldsBasis (DArray< DArray< double > > &fields, double factor) const
	Multiply an array of fields in basis format by a real scalar.
void	scaleFieldsBasis (std::string const &inFileName, std::string const &outFileName, double factor) const
	Multiply all fields in a basis field file by a scalar.
void	scaleFieldsRGrid (DArray< RField< D > > &fields, double factor) const
	Scale an array of r-grid fields by a scalar.
void	scaleFieldsRGrid (std::string const &inFileName, const std::string &outFileName, double factor) const
	Multiply all fields in an r-grid field file by a scalar.
void	estimateWBasis (DMatrix< double > const &chi, DArray< DArray< double > > &fields) const
	Convert c fields to estimated w fields, in basis format.
void	estimateWBasis (std::string const &inFileName, std::string const &outFileName, DMatrix< double > const &chi) const
	Convert a file of c fields to estimated w fields, in basis format.
void	replicateUnitCell (std::string filename, DArray< RField< D > > const &fields, UnitCell< D > const &unitCell, IntVec< D > const &replicas) const
	Write r-grid fields in a replicated unit cell to a named file.
void	replicateUnitCell (std::string const &inFileName, std::string const &outFileName, IntVec< D > const &replicas) const
	Write replicated fields read from one file to another.
void	expandRGridDimension (std::string filename, DArray< RField< D > > const &fields, UnitCell< D > const &unitCell, int d, DArray< int > newGridDimensions) const
	Increase D for an array of r-grid fields, write to a named file.
void	expandRGridDimension (std::string const &inFileName, std::string const &outFileName, int d, DArray< int > newGridDimensions) const
	Increase D for an r-grid field file.
void	readFieldHeader (std::istream &in, int &nMonomer, UnitCell< D > &unitCell, bool &isSymmetric) const
	Reader header of field file (fortran PSCF format)
void	writeFieldHeader (std::ostream &out, int nMonomer, UnitCell< D > const &unitCell, bool isSymmetric=true) const
	Write header for field file (fortran pscf format).
Mesh< D > const &	mesh () const
	Get spatial discretization mesh by const reference.
Basis< D > const &	basis () const
	Get the associated Basis by const reference.
FileMaster const &	fileMaster () const
	Get associated FileMaster by const reference.

Additional Inherited Members
Protected Member Functions inherited from Pscf::Rp::FieldIo< D, RField< D >, RFieldDft< D >, FFT< D > >
	FieldIo ()
	Constructor.
	~FieldIo ()=default
	Destructor.
UnitCell< D >::LatticeSystem const &	lattice () const
	Get the lattice type enum value by const reference.
bool	hasGroup () const
	Has a space group been declared externally ?
std::string const &	groupName () const
	Get an associated group name string by const reference.
SpaceGroup< D > const &	group () const
	Get an associated SpaceGroup<D> by const reference.
FFT const &	fft () const
	Get FFT object by const reference.
void	checkAllocateRGrid () const
	Check if r-grid workspace is allocated, allocate if necessary.
void	checkAllocateKGrid () const
	Check if k-grid workspace is allocated, allocate if necessary.
void	checkAllocateBasis (std::string const &inFileName) const
	Check if basis workspace is allocated, allocate if necessary.

Detailed Description

template<int D>
class Pscf::Rpc::FieldIo< D >

File input/output operations and format conversions for fields.

Please refer to the documentation of the base class template Rp::FieldIo for complete API documentation. The public interface of this class is identical to that of the base class.

This class template is derived from a specialization of the class template Rp::FieldIo<D, RFT, KFT, FFT> using class arguments RFT = RField<D>, KFT = RFieldDft<D>, and FFT = FFT<D> that are all defined in the Prdc::Cpu subspace, and that all use conventional CPU hardware. An analogous class template named Rpg::FieldIo that is defined in the Pscf::Rpg namespace instead uses GPU hardware.

The member functions defined in this class are all implementations of pure virtual functions declared in the base class. These are all functions for which different implementations are required for the CPU and GPU variants, usually because the GPU implementation requires data transfer between CPU host and GPUdevice.

Definition at line 57 of file rpc/field/FieldIo.h.

Member Typedef Documentation

◆ Base

template<int D>

typedef Rp::FieldIo<D, RField<D>, RFieldDft<D>, FFT<D> > Pscf::Rpc::FieldIo< D >::Base

Alias for base class.

Definition at line 279 of file rpc/field/FieldIo.h.

Member Function Documentation

◆ readFieldsRGrid() [1/2]

template<int D>

bool Pscf::Rpc::FieldIo< D >::readFieldsRGrid	(	std::istream &	in,
		DArray< RField< D > > &	fields,
		UnitCell< D > &	unitCell ) const

overridevirtual

Read array of RField objects (r-grid fields) from a stream.

See documentation of analogous function in Rp::FieldIo.

Parameters

in	input file stream
fields	array of RField fields (r-space grid)
unitCell	associated crystallographic unit cell

Returns: true iff the header contains a space group (isSymmetric)

Implements Pscf::Rp::FieldIo< D, RField< D >, RFieldDft< D >, FFT< D > >.

Definition at line 29 of file rpc/field/FieldIo.tpp.

References Pscf::Prdc::checkAllocateFields(), Pscf::Rp::FieldIo< D, RField< D >, RFieldDft< D >, FFT< D > >::mesh(), Pscf::Rp::FieldIo< D, RField< D >, RFieldDft< D >, FFT< D > >::readFieldHeader(), Pscf::Prdc::readMeshDimensions(), and Pscf::Prdc::readRGridData().

◆ readFieldsRGridData()

template<int D>

void Pscf::Rpc::FieldIo< D >::readFieldsRGridData	(	std::istream &	in,
		DArray< RField< D > > &	fields,
		int	nMonomer ) const

overridevirtual

Read data for an array of r-grid fields, with no header section.

See documentation of analogous function in Rp::FieldIo.

Parameters

in	input file stream
fields	array of RField fields (r-space grid)
nMonomer	number of monomer types

Implements Pscf::Rp::FieldIo< D, RField< D >, RFieldDft< D >, FFT< D > >.

Definition at line 53 of file rpc/field/FieldIo.tpp.

References Pscf::Prdc::checkAllocateFields(), Pscf::Rp::FieldIo< D, RField< D >, RFieldDft< D >, FFT< D > >::mesh(), and Pscf::Prdc::readRGridData().

◆ readFieldRGrid() [1/2]

template<int D>

bool Pscf::Rpc::FieldIo< D >::readFieldRGrid	(	std::istream &	in,
		RField< D > &	field,
		UnitCell< D > &	unitCell ) const

overridevirtual

Read a single RField (field on an r-space grid) from a stream.

See documentation of analogous function in Rp::FieldIo.

Parameters

in	input file stream
field	fields defined on r-space grid
unitCell	associated crystallographic unit cell

Returns: true iff the header contains a space group (isSymmetric)

Implements Pscf::Rp::FieldIo< D, RField< D >, RFieldDft< D >, FFT< D > >.

Definition at line 68 of file rpc/field/FieldIo.tpp.

References Pscf::Prdc::checkAllocateField(), Pscf::Rp::FieldIo< D, RField< D >, RFieldDft< D >, FFT< D > >::mesh(), Pscf::Rp::FieldIo< D, RField< D >, RFieldDft< D >, FFT< D > >::readFieldHeader(), Pscf::Prdc::readMeshDimensions(), Pscf::Prdc::readRGridData(), and UTIL_CHECK.

◆ writeFieldsRGrid() [1/2]

template<int D>

void Pscf::Rpc::FieldIo< D >::writeFieldsRGrid	(	std::ostream &	out,
		DArray< RField< D > > const &	fields,
		UnitCell< D > const &	unitCell,
		bool	writeHeader = true,
		bool	isSymmetric = true,
		bool	writeMeshSize = true ) const

overridevirtual

Write array of RField objects (fields on r-space grid) to a stream.

See documentation of analogous function in Rp::FieldIo.

Parameters

out	output stream (i.e., output file)
fields	array of RField objects (fields on r-space grid)
unitCell	associated crystallographic unit cell
writeHeader	flag to write file header if true
isSymmetric	Do fields have a space group symmetry ?
writeMeshSize	Should mesh size be written in header?

Implements Pscf::Rp::FieldIo< D, RField< D >, RFieldDft< D >, FFT< D > >.

Definition at line 93 of file rpc/field/FieldIo.tpp.

References Pscf::Prdc::inspectFields(), Pscf::Rp::FieldIo< D, RField< D >, RFieldDft< D >, FFT< D > >::writeFieldHeader(), Pscf::Prdc::writeMeshDimensions(), and Pscf::Prdc::writeRGridData().

◆ writeFieldRGrid() [1/2]

template<int D>

void Pscf::Rpc::FieldIo< D >::writeFieldRGrid	(	std::ostream &	out,
		RField< D > const &	field,
		UnitCell< D > const &	unitCell,
		bool	writeHeader = true,
		bool	isSymmetric = true ) const

overridevirtual

Write a single RField (field on an r-space grid) to a stream.

See documentation of analogous function in Rp::FieldIo.

Parameters

out	output stream
field	field defined on r-space grid
unitCell	associated crystallographic unit cell
writeHeader	Should a file header be written?
isSymmetric	Does the field have a space group symmetry?

Implements Pscf::Rp::FieldIo< D, RField< D >, RFieldDft< D >, FFT< D > >.

Definition at line 124 of file rpc/field/FieldIo.tpp.

References Pscf::Prdc::Cpu::RField< D >::meshDimensions(), Pscf::Rp::FieldIo< D, RField< D >, RFieldDft< D >, FFT< D > >::writeFieldHeader(), Pscf::Prdc::writeMeshDimensions(), and Pscf::Prdc::writeRGridData().

◆ readFieldsKGrid() [1/2]

template<int D>

void Pscf::Rpc::FieldIo< D >::readFieldsKGrid	(	std::istream &	in,
		DArray< RFieldDft< D > > &	fields,
		UnitCell< D > &	unitCell ) const

overridevirtual

Read array of RFieldDft objects (k-space fields) from a stream.

See documentation of analogous function in Rp::FieldIo.

Parameters

in	input stream (i.e., input file)
fields	array of RFieldDft fields (k-space grid)
unitCell	associated crystallographic unit cell

Implements Pscf::Rp::FieldIo< D, RField< D >, RFieldDft< D >, FFT< D > >.

Definition at line 149 of file rpc/field/FieldIo.tpp.

References Pscf::Prdc::checkAllocateFields(), Pscf::Rp::FieldIo< D, RField< D >, RFieldDft< D >, FFT< D > >::mesh(), Pscf::Rp::FieldIo< D, RField< D >, RFieldDft< D >, FFT< D > >::readFieldHeader(), Pscf::Prdc::readKGridData(), and Pscf::Prdc::readMeshDimensions().

◆ writeFieldsKGrid() [1/2]

template<int D>

void Pscf::Rpc::FieldIo< D >::writeFieldsKGrid	(	std::ostream &	out,
		DArray< RFieldDft< D > > const &	fields,
		UnitCell< D > const &	unitCell,
		bool	isSymmetric = true ) const

overridevirtual

Write array of RFieldDft objects (k-space fields) to file.

See documentation of analogous function in Rp::FieldIo.

Parameters

out	output stream (i.e., output file)
fields	array of RFieldDft fields
unitCell	associated crystallographic unit cell
isSymmetric	Does this field have space group symmetry?

Implements Pscf::Rp::FieldIo< D, RField< D >, RFieldDft< D >, FFT< D > >.

Definition at line 173 of file rpc/field/FieldIo.tpp.

References Pscf::Prdc::inspectFields(), Pscf::Rp::FieldIo< D, RField< D >, RFieldDft< D >, FFT< D > >::writeFieldHeader(), Pscf::Prdc::writeKGridData(), and Pscf::Prdc::writeMeshDimensions().

◆ convertBasisToKGrid() [1/3]

template<int D>

void Pscf::Rpc::FieldIo< D >::convertBasisToKGrid	(	DArray< double > const &	components,
		RFieldDft< D > &	dft ) const

overridevirtual

Convert a field from symmetrized basis to Fourier grid (k-grid).

See documentation of analogous function in Rp::FieldIo.

Parameters

components	coefficients of in symmetry-adapted basis
dft	discrete Fourier transform of a real field

Implements Pscf::Rp::FieldIo< D, RField< D >, RFieldDft< D >, FFT< D > >.

Definition at line 199 of file rpc/field/FieldIo.tpp.

References Pscf::Rp::FieldIo< D, RField< D >, RFieldDft< D >, FFT< D > >::basis(), Pscf::Prdc::convertBasisToKGrid(), and Pscf::Prdc::Cpu::RFieldDft< D >::dftDimensions().

◆ convertKGridToBasis() [1/3]

template<int D>

void Pscf::Rpc::FieldIo< D >::convertKGridToBasis	(	RFieldDft< D > const &	in,
		DArray< double > &	out,
		bool	checkSymmetry = true,
		double	epsilon = 1.0e-8 ) const

overridevirtual

Convert a field from Fourier (k-grid) to symmetrized basis form.

See documentation of analogous function in Rp::FieldIo.

Parameters

in	discrete Fourier transform (k-grid) of a field
out	components of field in asymmetry-adapted Fourier basis
checkSymmetry	flag indicating whether to check symmetry
epsilon	error tolerance for symmetry test (if any)

Implements Pscf::Rp::FieldIo< D, RField< D >, RFieldDft< D >, FFT< D > >.

Definition at line 212 of file rpc/field/FieldIo.tpp.

References Pscf::Rp::FieldIo< D, RField< D >, RFieldDft< D >, FFT< D > >::basis(), Pscf::Prdc::convertKGridToBasis(), and Pscf::Prdc::Cpu::RFieldDft< D >::dftDimensions().

◆ hasSymmetry() [1/3]

template<int D>

bool Pscf::Rpc::FieldIo< D >::hasSymmetry	(	RFieldDft< D > const &	in,
		double	epsilon = 1.0e-8,
		bool	verbose = true ) const

overridevirtual

Check if a k-grid field has the declared space group symmetry.

See documentation of analogous function in Rp::FieldIo.

Parameters

in	field in real space grid (r-grid) format
epsilon	error threshold used to test for symmetry
verbose	if true, write error to Log::file()

Returns: true iff the field is symmetric to within tolerance

Implements Pscf::Rp::FieldIo< D, RField< D >, RFieldDft< D >, FFT< D > >.

Definition at line 228 of file rpc/field/FieldIo.tpp.

References Pscf::Rp::FieldIo< D, RField< D >, RFieldDft< D >, FFT< D > >::basis(), Pscf::Prdc::Cpu::RFieldDft< D >::dftDimensions(), and Pscf::Prdc::hasSymmetry().

◆ compareFieldsRGrid() [1/2]

template<int D>

void Pscf::Rpc::FieldIo< D >::compareFieldsRGrid	(	DArray< RField< D > > const &	field1,
		DArray< RField< D > > const &	field2 ) const

overridevirtual

Compare two fields in r-grid format, output a report.

Outputs maximum and root-mean-squared differences to the standard Log file.

Parameters

field1	first array of fields (r-grid format)
field2	second array of fields (r-grid format)

Implements Pscf::Rp::FieldIo< D, RField< D >, RFieldDft< D >, FFT< D > >.

Definition at line 243 of file rpc/field/FieldIo.tpp.

References Pscf::FieldComparison< FT >::compare(), Util::Log::file(), Pscf::FieldComparison< FT >::maxDiff(), and Pscf::FieldComparison< FT >::rmsDiff().

◆ scaleFieldRGrid()

template<int D>

void Pscf::Rpc::FieldIo< D >::scaleFieldRGrid	(	RField< D > &	field,
		double	factor ) const

overridevirtual

Rescale a single r-grid field by a scalar factor.

See documentation of analogous function in Rp::FieldIo. Multiplication is done in-place, and so modifies the input.

Parameters

field	real space (r-grid) field (in-out)
factor	real scalar by which to multiply all elements

Implements Pscf::Rp::FieldIo< D, RField< D >, RFieldDft< D >, FFT< D > >.

Definition at line 262 of file rpc/field/FieldIo.tpp.

References Util::Array< Data >::capacity().

◆ expandRGridDimension() [1/3]

template<int D>

void Pscf::Rpc::FieldIo< D >::expandRGridDimension	(	std::ostream &	out,
		DArray< RField< D > > const &	fields,
		UnitCell< D > const &	unitCell,
		int	d,
		DArray< int > const &	newGridDimensions ) const

overridevirtual

Expand spatial dimension of an array of r-grid fields.

See documentation of analogous function in Rp::FieldIo.

Parameters

out	output file stream
fields	input array of D-dimensional r-grid fields
unitCell	original D-dimensional unit cell
d	expanded spatial dimension (d > D)
newGridDimensions	number of grid points in added dimensions

Implements Pscf::Rp::FieldIo< D, RField< D >, RFieldDft< D >, FFT< D > >.

Definition at line 298 of file rpc/field/FieldIo.tpp.

References Pscf::Prdc::expandRGridDimension().

◆ replicateUnitCell() [1/3]

template<int D>

void Pscf::Rpc::FieldIo< D >::replicateUnitCell	(	std::ostream &	out,
		DArray< RField< D > > const &	fields,
		UnitCell< D > const &	unitCell,
		IntVec< D > const &	replicas ) const

overridevirtual

Write r-grid fields in a replicated unit cell to std::ostream.

See documentation of analogous function in Rp::FieldIo.

Parameters

out	output file stream
fields	array of RField (r-space) fields to be replicated
unitCell	original crystallographic unit cell
replicas	number of unit cell replicas in each direction

Implements Pscf::Rp::FieldIo< D, RField< D >, RFieldDft< D >, FFT< D > >.

Definition at line 276 of file rpc/field/FieldIo.tpp.

References Pscf::Prdc::inspectFields(), and Pscf::Prdc::replicateUnitCell().

◆ writeFieldBasis() [1/2]

template<int D>

void Pscf::Rp::FieldIo< D, RField< D >, RFieldDft< D >, FFT >::writeFieldBasis	(	std::ostream &	out,
		DArray< double > const &	field,
		UnitCell< D > const &	unitCell ) const

Write a single field in basis format to an output stream.

This function writes one field in symmetry adapted basis format. On entry, the field array must be allocated with a capacity equal to the number of basis functions in the basis.

Parameters

out	output stream (i.e., output file)
field	field to be written (symmetry adapted basis format)
unitCell	associated crystallographic unit cell

◆ writeFieldBasis() [2/2]

template<int D>

void Pscf::Rp::FieldIo< D, RField< D >, RFieldDft< D >, FFT >::writeFieldBasis	(	std::string	filename,
		DArray< double > const &	field,
		UnitCell< D > const &	unitCell ) const

Write single field in basis format to a named file.

This function opens an output file with the specified filename, writes the field in symmetry adapted basis format to that file, and closes the file. The overloaded writeFieldBasis that takes a std::ostream& argument is called to write the file.

Parameters

filename	name of output file
field	field to be written (symmetry adapted basis format)
unitCell	associated crystallographic unit cell

◆ writeFieldsBasis() [1/2]

template<int D>

void Pscf::Rp::FieldIo< D, RField< D >, RFieldDft< D >, FFT >::writeFieldsBasis	(	std::ostream &	out,
		DArray< DArray< double > > const &	fields,
		UnitCell< D > const &	unitCell ) const

Write an array of fields in basis format to an output stream.

This function writes field components in a symmetry adapted basis to an output stream. On entry, the fields array must be allocated, and the capacity of each field must be equal the number of basis functions in the basis.

Parameters

out	output stream (i.e., output file)
fields	array of fields (symmetry adapted basis components)
unitCell	associated crystallographic unit cell

◆ writeFieldsBasis() [2/2]

template<int D>

void Pscf::Rp::FieldIo< D, RField< D >, RFieldDft< D >, FFT >::writeFieldsBasis	(	std::string	filename,
		DArray< DArray< double > > const &	fields,
		UnitCell< D > const &	unitCell ) const

Write an array of fields in basis format to a named file.

This function opens an output file with the specified filename, writes components in symmetry-adapted form to that file, and then closes the file. The overloaded writeFieldsBasis member function that takes a std::ostream& argument is called to write the file.

Parameters

filename	name of input file
fields	array of fields (symmetry adapted basis components)
unitCell	associated crystallographic unit cell

◆ readFieldsRGrid() [2/2]

template<int D>

bool Pscf::Rp::FieldIo< D, RField< D >, RFieldDft< D >, FFT >::readFieldsRGrid	(	std::string	filename,
		DArray< RField< D > > &	fields,
		UnitCell< D > &	unitCell ) const

Read an array of r-grid fields from a named file.

This function opens an input file with the specified filename, reads fields in real-space grid format from that file, and then closes the file. The overloaded readFieldsRGrid member function that takes a std::istream& argument is called to read the file.

Parameters

filename	name of input file
fields	array of r-grid fields (instances of RFT)
unitCell	associated crystallographic unit cell

Returns: true iff header declares a space group

◆ readFieldRGrid() [2/2]

template<int D>

bool Pscf::Rp::FieldIo< D, RField< D >, RFieldDft< D >, FFT >::readFieldRGrid	(	std::string	filename,
		RField< D > &	field,
		UnitCell< D > &	unitCell ) const

Read a single r-grid field from a named file.

This function opens an input file with the specified filename, reads a field in real-space grid format from that file, and then closes the file. The overloaded readFieldRGrid member function that takes a std::istream& argument is called to read the file.

Parameters

filename	name of input file
field	single field defined on r-space grid
unitCell	associated crystallographic unit cell

Returns: true iff header has a space group (isSymmetric flag)

◆ writeFieldsRGrid() [2/2]

template<int D>

void Pscf::Rp::FieldIo< D, RField< D >, RFieldDft< D >, FFT >::writeFieldsRGrid	(	std::string	filename,
		DArray< RField< D > > const &	fields,
		UnitCell< D > const &	unitCell,
		bool	isSymmetric = true ) const

Write an array of r-grid fields to a named file.

This function opens a file, writes field file header and data to the file, and closes the file. The overloaded writeFieldsGrid member function that takes a std::ostream& argument is called internally with writeHeader == true to write the data.

Parameters

filename	name of output file
fields	array of RFT objects (fields on r-space grid)
unitCell	associated crystallographic unit cell
isSymmetric	iff true, write space group name

◆ writeFieldRGrid() [2/2]

template<int D>

void Pscf::Rp::FieldIo< D, RField< D >, RFieldDft< D >, FFT >::writeFieldRGrid	(	std::string	filename,
		RField< D > const &	field,
		UnitCell< D > const &	unitCell,
		bool	isSymmetric = true ) const

Write a single r-grid field to a named file.

This function opens a file, writes the header and data for a single field to the file, and closes that file. The overloaded writeFieldGrid member function that takes a std::ostream& argument is called internally with writeHeader == true to write the file.

Parameters

filename	name of output file
field	field defined on r-space grid
unitCell	associated crystallographic unit cell
isSymmetric	iff true, write space group name

◆ readFieldsKGrid() [2/2]

template<int D>

void Pscf::Rp::FieldIo< D, RField< D >, RFieldDft< D >, FFT >::readFieldsKGrid	(	std::string	filename,
		DArray< RFieldDft< D > > &	fields,
		UnitCell< D > &	unitCell ) const

Read an array of k-grid fields from a named file.

This function opens a file with name filename, reads discrete Fourier components (Dft) of fields from that file, and closes the file. The overloaded readFieldsKGrid member function that takes a std::istream& argument is called to read the file.

Parameters

filename	name of input file
fields	array of k-space (KFT) fields
unitCell	associated crystallographic unit cell

◆ writeFieldsKGrid() [2/2]

template<int D>

void Pscf::Rp::FieldIo< D, RField< D >, RFieldDft< D >, FFT >::writeFieldsKGrid	(	std::string	filename,
		DArray< RFieldDft< D > > const &	fields,
		UnitCell< D > const &	unitCell,
		bool	isSymmetric = true ) const

Write an array of k-grid fields to a named file.

This function opens a file with name filename, writes discrete Fourier transform components (DFT) components of fields to that file, and closes the file.

Parameters

filename	name of output file.
fields	array of Fourier-grid fields (instances of KFT)
unitCell	associated crystallographic unit cell
isSymmetric	iff true, write space group name

◆ replicateUnitCell() [2/3]

template<int D>

void Pscf::Rp::FieldIo< D, RField< D >, RFieldDft< D >, FFT >::replicateUnitCell	(	std::string	filename,
		DArray< RField< D > > const &	fields,
		UnitCell< D > const &	unitCell,
		IntVec< D > const &	replicas ) const

Write r-grid fields in a replicated unit cell to a named file.

This function opens output file filename, writes fields within a replicated unit cell to the file, and closes the file. See documentation of the overloaded function of the same name with a std::ostream parameter, which is called internally.

Parameters

filename	output file name
fields	array of RField fields (r-space grid) needs
unitCell	original crystallographic unit cell
replicas	number of unit cell replicas in each direction

◆ replicateUnitCell() [3/3]

template<int D>

void Pscf::Rp::FieldIo< D, RField< D >, RFieldDft< D >, FFT >::replicateUnitCell	(	std::string const &	inFileName,
		std::string const &	outFileName,
		IntVec< D > const &	replicas ) const

Write replicated fields read from one file to another.

This function reads a field file in r-grid format, and writes replicated fields to another file.

Parameters

inFileName	name of input field file
outFileName	name of output field file
replicas	the number of replicas in each D direction

◆ expandRGridDimension() [2/3]

template<int D>

void Pscf::Rp::FieldIo< D, RField< D >, RFieldDft< D >, FFT >::expandRGridDimension	(	std::string	filename,
		DArray< RField< D > > const &	fields,
		UnitCell< D > const &	unitCell,
		int	d,
		DArray< int >	newGridDimensions ) const

Increase D for an array of r-grid fields, write to a named file.

This function opens an output file with the specified filename, writes expanded fields in RField<d> real-space grid format to that file, and then closes the file. The overloaded function of the same name with an std::ostream parameter is called internally.

Parameters

filename	name of output file
fields	input array of RFT objects (r-space grid)
unitCell	original crystallographic unit cell
d	expanded dimension (greater than D)
newGridDimensions	number of grid points in added dimensions

◆ expandRGridDimension() [3/3]

template<int D>

void Pscf::Rp::FieldIo< D, RField< D >, RFieldDft< D >, FFT >::expandRGridDimension	(	std::string const &	inFileName,
		std::string const &	outFileName,
		int	d,
		DArray< int >	newGridDimensions ) const

Increase D for an r-grid field file.

This function reads an array of fields in D-dimensional space from an r-grid field file and writes expanded fields in d-dimensional space to another file.

Parameters

inFileName	filename name of input field file
outFileName	filename name of output field file
d	intended dimensions (d > D)
newGridDimensions	number of grid points in added dimensions

◆ convertBasisToKGrid() [2/3]

template<int D>

void Pscf::Rp::FieldIo< D, RField< D >, RFieldDft< D >, FFT >::convertBasisToKGrid	(	DArray< DArray< double > > const &	in,
		DArray< RFieldDft< D > > &	out ) const

Convert an array of fields from basis to Fourier (k-grid) form.

The in and out parameters are arrays of fields, in which element number i is the field associated with monomer type i.

Parameters

in	fields expanded in symmetry-adapted Fourier basis
out	fields defined as discrete Fourier transforms (k-grid)

◆ convertBasisToKGrid() [3/3]

template<int D>

void Pscf::Rp::FieldIo< D, RField< D >, RFieldDft< D >, FFT >::convertBasisToKGrid	(	std::string const &	inFileName,
		std::string const &	outFileName ) const

Convert a field file from basis to Fourier (k-grid) format.

The number of monomers in the input file must equal the number set by the setNMonomer(int) member function.

Parameters

inFileName	name of input file (basis format)
outFileName	name of output file (k-grid format)

◆ convertKGridToBasis() [2/3]

template<int D>

void Pscf::Rp::FieldIo< D, RField< D >, RFieldDft< D >, FFT >::convertKGridToBasis	(	DArray< RFieldDft< D > > const &	in,
		DArray< DArray< double > > &	out,
		bool	checkSymmetry = true,
		double	epsilon = 1.0e-8 ) const

Convert an array of fields from Fourier (k-grid) to basis form.

If the checkSymmetry parameter is true, this function checks if the input fields all satisfies the space group symmetry to within a tolerance given by the parameter epsilon, and prints a warning to Log::file() for each field that does not.

Parameters

in	fields defined as discrete Fourier transforms (k-grid)
out	components of fields in symmetry adapted basis
checkSymmetry	flag indicate whether to check symmetry
epsilon	error tolerance for symmetry test (if any)

◆ convertKGridToBasis() [3/3]

template<int D>

void Pscf::Rp::FieldIo< D, RField< D >, RFieldDft< D >, FFT >::convertKGridToBasis	(	std::string const &	inFileName,
		std::string const &	outFileName ) const

Convert a field file from Fourier (k-grid) to basis format.

The number of monomers in the input file must equal the number set by the setNMonomer(int) member function.

This function checks if the input fields have the declared space group symmetry, and prints a warning if it detects deviations that exceed some small threshhold, but proceeds to attempt the conversion even if such an error is detected. Converting a field that does not have the declared space group symmetry to basis format is a destructive operation that modifies the field in unpredictable ways.

Parameters

inFileName	name of input file (k-grid format)
outFileName	name of output file (basis format)

◆ hasSymmetry() [2/3]

template<int D>

bool Pscf::Rp::FieldIo< D, RField< D >, RFieldDft< D >, FFT >::hasSymmetry	(	RField< D > const &	in,
		double	epsilon = 1.0e-8,
		bool	verbose = true ) const

Check if an r-grid field has the declared space group symmetry.

This function checks whether a field defined on the nodes of a regular real-space grid is invariant under all the symmetry operations of a declared space group to within an error threshhold given by function parameter epsilon. If parameter verbose is true and the deviation from symmetry exceeds the error threshhold, errors are written to Log::file().

Parameters

in	field in real space grid (r-grid) format
epsilon	error threshold used to test for symmetry
verbose	if true, write error to Log::file()

Returns: true if the field is symmetric, false otherwise

◆ hasSymmetry() [3/3]

template<int D>

bool Pscf::Rp::FieldIo< D, RField< D >, RFieldDft< D >, FFT >::hasSymmetry	(	std::string const &	inFileName,
		double	epsilon = 1.0E-8 ) const

Check if an r-grid field file has declared space group symmetry.

Parameters

inFileName	name of input r-grid field file
epsilon	error threshold used when testing for symmetry

Returns: true if fields all have symmetry, false otherwise

◆ compareFieldsRGrid() [2/2]

template<int D>

void Pscf::Rp::FieldIo< D, RField< D >, RFieldDft< D >, FFT >::compareFieldsRGrid	(	std::string const &	filename1,
		std::string const &	filename2 ) const

Compare two r-grid field files, write a report to Log file.

Parameters

filename1	name of 1st field file
filename2	name of 2nd field file

◆ scaleFieldsRGrid() [1/2]

template<int D>

void Pscf::Rp::FieldIo< D, RField< D >, RFieldDft< D >, FFT >::scaleFieldsRGrid	(	DArray< RField< D > > &	fields,
		double	factor ) const

Scale an array of r-grid fields by a scalar.

This function takes an array of real periodic fields and multiplies all elements in place by a common real scalar, thereby modifying the input.

Parameters

fields	array of r-grid (RFT) fields to be rescaled
factor	factor by which to multiply every field element

◆ scaleFieldsRGrid() [2/2]

template<int D>

void Pscf::Rp::FieldIo< D, RField< D >, RFieldDft< D >, FFT >::scaleFieldsRGrid	(	std::string const &	inFileName,
		const std::string &	outFileName,
		double	factor ) const

Multiply all fields in an r-grid field file by a scalar.

Read a set of fields from a file, multiply fields by a constant, and write rescaled fields to a different file.

Parameters

inFileName	name of input field file
outFileName	name of file for rescaled output fields
factor	factor by which to multiply all field elements

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

Public Types

Public Member Functions

Additional Inherited Members

Detailed Description

Member Typedef Documentation

◆ Base

Member Function Documentation

◆ readFieldsRGrid() [1/2]

◆ readFieldsRGridData()

◆ readFieldRGrid() [1/2]

◆ writeFieldsRGrid() [1/2]

◆ writeFieldRGrid() [1/2]

◆ readFieldsKGrid() [1/2]

◆ writeFieldsKGrid() [1/2]

◆ convertBasisToKGrid() [1/3]

◆ convertKGridToBasis() [1/3]

◆ hasSymmetry() [1/3]

◆ compareFieldsRGrid() [1/2]

◆ scaleFieldRGrid()

◆ expandRGridDimension() [1/3]

◆ replicateUnitCell() [1/3]

◆ writeFieldBasis() [1/2]

◆ writeFieldBasis() [2/2]

◆ writeFieldsBasis() [1/2]

◆ writeFieldsBasis() [2/2]

◆ readFieldsRGrid() [2/2]

◆ readFieldRGrid() [2/2]

◆ writeFieldsRGrid() [2/2]

◆ writeFieldRGrid() [2/2]

◆ readFieldsKGrid() [2/2]

◆ writeFieldsKGrid() [2/2]

◆ replicateUnitCell() [2/3]

◆ replicateUnitCell() [3/3]

◆ expandRGridDimension() [2/3]

◆ expandRGridDimension() [3/3]

◆ convertBasisToKGrid() [2/3]

◆ convertBasisToKGrid() [3/3]

◆ convertKGridToBasis() [2/3]

◆ convertKGridToBasis() [3/3]

◆ hasSymmetry() [2/3]

◆ hasSymmetry() [3/3]

◆ compareFieldsRGrid() [2/2]

◆ scaleFieldsRGrid() [1/2]

◆ scaleFieldsRGrid() [2/2]