File input/output, format conversions and other utilities for fields. More...

#include <FieldIoReal.h>

Public Member Functions
Construction, Initialization and Destruction
	FieldIoReal ()
	Constructor.
virtual	~FieldIoReal ()
	Destructor.
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.
Field File IO - Symmetry Adapted Basis Format
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.
Field File IO - Real Space Grid Format
virtual bool	readFieldsRGrid (std::istream &in, DArray< RFT > &fields, UnitCell< D > &unitCell) const =0
	Read array of r-grid fields from an input stream.
bool	readFieldsRGrid (std::string filename, DArray< RFT > &fields, UnitCell< D > &unitCell) const
	Read an array of r-grid fields from a named file.
virtual void	readFieldsRGridData (std::istream &in, DArray< RFT > &fields, int nMonomer) const =0
	Read data for array of r-grid fields, with no header section.
virtual bool	readFieldRGrid (std::istream &in, RFT &field, UnitCell< D > &unitCell) const =0
	Read a single r-grid field from an input stream.
bool	readFieldRGrid (std::string filename, RFT &field, UnitCell< D > &unitCell) const
	Read a single r-grid field from a named file.
virtual void	writeFieldsRGrid (std::ostream &out, DArray< RFT > const &fields, UnitCell< D > const &unitCell, bool writeHeader=true, bool isSymmetric=true, bool writeMeshSize=true) const =0
	Write an array of r-grid fields to an output stream.
void	writeFieldsRGrid (std::string filename, DArray< RFT > const &fields, UnitCell< D > const &unitCell, bool isSymmetric=true) const
	Write an array of r-grid fields to a named file.
virtual void	writeFieldRGrid (std::ostream &out, RFT const &field, UnitCell< D > const &unitCell, bool writeHeader=true, bool isSymmetric=true) const =0
	Write a single r-grid field to an an output stream.
void	writeFieldRGrid (std::string filename, RFT const &field, UnitCell< D > const &unitCell, bool isSymmetric=true) const
	Write a single r-grid field to a named file.
Field File IO - Fourier Space (K-Space) Grid Format
virtual void	readFieldsKGrid (std::istream &in, DArray< KFT > &fields, UnitCell< D > &unitCell) const =0
	Read an array of k-grid fields from an input stream.
void	readFieldsKGrid (std::string filename, DArray< KFT > &fields, UnitCell< D > &unitCell) const
	Read an array of k-grid fields from a named file.
virtual void	writeFieldsKGrid (std::ostream &out, DArray< KFT > const &fields, UnitCell< D > const &unitCell, bool isSymmetric=true) const =0
	Write an array of k-grid fields to a output stream.
void	writeFieldsKGrid (std::string filename, DArray< KFT > const &fields, UnitCell< D > const &unitCell, bool isSymmetric=true) const
	Write an array of k-grid fields to a named file.
Field Array Format Conversion
virtual void	convertBasisToKGrid (DArray< double > const &components, KFT &dft) const =0
	Convert a single field from basis to Fourier (k-grid) form.
void	convertBasisToKGrid (DArray< DArray< double > > const &in, DArray< KFT > &out) const
	Convert an array of fields from basis to Fourier (k-grid) form.
virtual void	convertKGridToBasis (KFT const &in, DArray< double > &out, bool checkSymmetry=true, double epsilon=1.0e-8) const =0
	Convert a single field from Fourier (k-grid) to basis form.
void	convertKGridToBasis (DArray< KFT > 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, RFT &out) const
	Convert a single field from basis to r-grid format.
void	convertBasisToRGrid (DArray< DArray< double > > const &in, DArray< RFT > &out) const
	Convert an array of fields from basis to r-grid format.
void	convertRGridToBasis (RFT 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< RFT > 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< KFT > const &in, DArray< RFT > &out) const
	Convert an array of field from k-grid to r-grid format.
void	convertKGridToRGrid (KFT const &in, RFT &out) const
	Convert a single field from k-grid to r-grid format.
void	convertRGridToKGrid (DArray< RFT > const &in, DArray< KFT > &out) const
	Convert an array of fields from r-grid to k-grid (Fourier) format.
void	convertRGridToKGrid (RFT const &in, KFT &out) const
	Convert a field from r-grid to k-grid (Fourier) format.
Field File Format Conversion
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.
Test Space Group Symmetry
virtual bool	hasSymmetry (KFT const &in, double epsilon=1.0e-8, bool verbose=true) const =0
	Check if a k-grid field has the declared space group symmetry.
bool	hasSymmetry (RFT 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.
Test Field Equality
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.
virtual void	compareFieldsRGrid (DArray< RFT > const &field1, DArray< RFT > const &field2) const =0
	Compare two fields in r-grid form, 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.
Field Scaling (Multiplication by a Scalar)
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.
virtual void	scaleFieldRGrid (RFT &field, double factor) const =0
	Multiply a single field in r-grid format by a scalar.
void	scaleFieldsRGrid (DArray< RFT > &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.
Computing Estimated W Fields
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.
Replicate Unit Cell
virtual void	replicateUnitCell (std::ostream &out, DArray< RFT > const &fields, UnitCell< D > const &unitCell, IntVec< D > const &replicas) const =0
	Write r-grid fields in a replicated unit cell to std::ostream.
void	replicateUnitCell (std::string filename, DArray< RFT > 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.
Expand Spatial Dimension
virtual void	expandRGridDimension (std::ostream &out, DArray< RFT > const &fields, UnitCell< D > const &unitCell, int d, DArray< int > const &newGridDimensions) const =0
	Increase D for an array of r-grid fields, write to ostream.
void	expandRGridDimension (std::string filename, DArray< RFT > 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.
Field File IO Utilities
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).
Accessor functions (const references)
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.

Protected Member Functions
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 RFT, class KFT, class FFT>
class Pscf::Prdc::FieldIoReal< D, RFT, KFT, FFT >

File input/output, format conversions and other utilities for fields.

This class template provides functions to read and write real-valued fields in any of three representations (symmetry-adapted basis, real-space r-grid, or Fourier space k-grid form), functions to convert among these three representations, and other utilities for manipulating fields and field files.

Template parameters:

D : integer dimension of space, i.e., 1, 2, or 3
RFT : r-grid (real space) field type, e.g., RField<D>
KFT : k-grid (Fourier space) field type, e.g., RFieldDft<D>
FFT : fast Fourier transform type, e.g., FFT<D>

Subclasses: The FieldIoReal template is a base class for two class templates named FieldIo that are defined in namespaces Pscf::Rpc and Pscf::Rpg. The Pscf::Rpc::FieldIo<int D> template is derived from a partial specialization of FieldIoReal with parameters RFT = Cpu::RField<D>, KFT = Cpu::RFieldDft<D>, and FFT = Cpu::FFT<D> that are all defined in the Prdc::Cpu namespace, and that all use standard CPU hardware. The analogous template Rpg::Field<int D> in the Pscf::Rpg namespace is derived from a partial specialization of FieldIoReal in which these three parameters are class templates with the same names (RField, RFieldDft, and FFT) that are defined in the Prdc::Cuda namespace, and that all use a GPU.

Basis construction as side effect of reading field files: Every member function that reads fields from a file may construct a symmetry adapted basis in an associated Basis<D> object as a side effect of reading a field file header. All such functions call the member function readFieldHeader to read the field file header. If a space group was declared in the parameter file, but the symmetry-adapted basis has not been initialized before reading a field file header, then the readFieldHeader function will initialize the associated Basis<D> object using the unit cell parameters found in the field file header.

Pure virtual member functions : This class template defines several pure virtual functions for which different implementations are required for Cpu and Cuda code. Cpu and Cuda implementations of these functions, which are defined in the Rpc::FieldIo<D> and Rpg::FieldIo<D> subclasses, differ because the Cuda versions must explicitly transfer data between Cpu and Gpu memory.

Definition at line 85 of file FieldIoReal.h.

Constructor & Destructor Documentation

◆ FieldIoReal()

template<int D, class RFT, class KFT, class FFT>

Pscf::Prdc::FieldIoReal< D, RFT, KFT, FFT >::FieldIoReal ( )

Constructor.

Definition at line 46 of file FieldIoReal.tpp.

◆ ~FieldIoReal()

template<int D, class RFT, class KFT, class FFT>

Pscf::Prdc::FieldIoReal< D, RFT, KFT, FFT >::~FieldIoReal ( )

virtual

Destructor.

Definition at line 64 of file FieldIoReal.tpp.

Member Function Documentation

◆ associate()

template<int D, class RFT, class KFT, class FFT>

void Pscf::Prdc::FieldIoReal< D, RFT, KFT, FFT >::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.

This function may be called within the constructor of the Domain object, since addresses of other members of the Domain are known at this point.

Parameters

mesh	associated spatial discretization Mesh<D>
fft	associated FFT object for fast transforms
lattice	lattice system type (enumeration value)
hasGroup	true iff a space group has been declared
groupName	space group name string
group	associated SpaceGroup object
basis	associated Basis object

Definition at line 74 of file FieldIoReal.tpp.

References basis(), fft(), group(), groupName(), hasGroup(), lattice(), and mesh().

◆ setFileMaster()

template<int D, class RFT, class KFT, class FFT>

void Pscf::Prdc::FieldIoReal< D, RFT, KFT, FFT >::setFileMaster ( FileMaster const & fileMaster )

Create an association with a FileMaster.

The FileMaster is used to open and close files in all member functions that take file name arguments and that open and close files. This allows prefixes for input and output files (if any) to be automatically prepended to file names.

Parameters

fileMaster associated FileMaster (for file paths)

Definition at line 96 of file FieldIoReal.tpp.

References fileMaster().

◆ setNMonomer()

template<int D, class RFT, class KFT, class FFT>

void Pscf::Prdc::FieldIoReal< D, RFT, KFT, FFT >::setNMonomer ( int nMonomer )

Set the number of monomer types.

This is used to allocate private arrays of fields used by some functions that read field data into this workspace memory. This function may only be called once, shortly after the value of nMonomer is read from the parameter file.

Parameters

nMonomer number of monomer types

Definition at line 104 of file FieldIoReal.tpp.

References UTIL_CHECK.

◆ readFieldsBasis() [1/2]

template<int D, class RFT, class KFT, class FFT>

void Pscf::Prdc::FieldIoReal< D, RFT, KFT, FFT >::readFieldsBasis	(	std::istream &	in,
		DArray< DArray< double > > &	fields,
		UnitCell< D > &	unitCell ) const

Read an array of fields in basis format from an input stream.

This function reads fields in a symmetry adapted basis format from input stream in. The header of the field file must declare a group name, and this name must agree with that declared in the parameter file. Upon successful return, element fields[i] of the fields container is a DArray<double> containing the components of the field associated with monomer type i, defined as coefficients of symmetry-adapted basis functions defined by the current basis. If a basis has not been constructed before entry, it will be constructed within this function.

On entry, the fields container must either be allocated with a capacity equal to the number of monomer types in the field file, and a capacity for each field equal to the number of basis functions in the basis, or it may be unallocated. If the fields container is not allocated, it will allocated within this function with these dimensions. The number of monomer types does not need to be equal to the value set by the setNMonomer(int) function.

Parameters

in	input stream (e.g., input file stream)
fields	array of fields (symmetry adapted basis components)
unitCell	associated unit cell object

Definition at line 119 of file FieldIoReal.tpp.

References basis(), hasGroup(), Pscf::Prdc::inspectArrays(), mesh(), Pscf::Prdc::readBasisData(), Pscf::Prdc::readFieldHeader(), Pscf::Prdc::readNBasis(), and UTIL_CHECK.

Referenced by compareFieldsBasis(), convertBasisToKGrid(), convertBasisToRGrid(), readFieldBasis(), readFieldsBasis(), and scaleFieldsBasis().

◆ readFieldsBasis() [2/2]

template<int D, class RFT, class KFT, class FFT>

void Pscf::Prdc::FieldIoReal< D, RFT, KFT, FFT >::readFieldsBasis	(	std::string	filename,
		DArray< DArray< double > > &	fields,
		UnitCell< D > &	unitCell ) const

Read an array of fields in basis format from a named file.

This function opens an input file with the specified filename, reads an array of fields in symmetry-adapted form from that file, and then closes the file. The overloaded readFieldsBasis member function that takes a std::istream& argument is called internally to read the file.

Parameters

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

Definition at line 247 of file FieldIoReal.tpp.

References fileMaster(), and readFieldsBasis().

◆ readFieldBasis() [1/2]

template<int D, class RFT, class KFT, class FFT>

void Pscf::Prdc::FieldIoReal< D, RFT, KFT, FFT >::readFieldBasis	(	std::istream &	in,
		DArray< double > &	field,
		UnitCell< D > &	unitCell ) const

Read a single field in basis format from an input stream.

This function reads a single field in symmetry adapted basis format from an input stream. Upon successful return, the field array contains the components of a single field, defined as coefficients of symmetry-adapted basis functions. On entry, the field array must either be allocated with a capacity equal to the number of basis functions in the associated basis, or unallocated. If field is unallocated, it will be allocated by this function.

Parameters

in	input stream (i.e., input file stream)
field	array to store the field (basis format)
unitCell	associated crystallographic unit cell

Definition at line 157 of file FieldIoReal.tpp.

References Util::DArray< Data >::allocate(), basis(), Util::Array< Data >::capacity(), Util::DArray< Data >::isAllocated(), readFieldsBasis(), and UTIL_CHECK.

Referenced by readFieldBasis().

◆ readFieldBasis() [2/2]

template<int D, class RFT, class KFT, class FFT>

void Pscf::Prdc::FieldIoReal< D, RFT, KFT, FFT >::readFieldBasis	(	std::string	filename,
		DArray< double > &	field,
		UnitCell< D > &	unitCell ) const

Read a single field in basis format from a named file.

This function opens an input file with the specified filename, reads a single field in symmetry adapted basis format from that file, and and then closes the file. The overloaded member function readFieldBasis that takes an std::istream& argument is called internally to read the file.

Parameters

filename	name of input file
field	array to store the field (basis format)
unitCell	associated crystallographic unit cell

Definition at line 263 of file FieldIoReal.tpp.

References fileMaster(), and readFieldBasis().

◆ writeFieldsBasis() [1/2]

template<int D, class RFT, class KFT, class FFT>

void Pscf::Prdc::FieldIoReal< D, RFT, KFT, 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

Definition at line 190 of file FieldIoReal.tpp.

References basis(), Pscf::Prdc::inspectArrays(), UTIL_CHECK, Pscf::Prdc::writeBasisData(), Pscf::Prdc::writeFieldHeader(), and Pscf::Prdc::writeNBasis().

Referenced by convertKGridToBasis(), convertRGridToBasis(), estimateWBasis(), scaleFieldsBasis(), writeFieldBasis(), and writeFieldsBasis().

◆ writeFieldsBasis() [2/2]

template<int D, class RFT, class KFT, class FFT>

void Pscf::Prdc::FieldIoReal< D, RFT, KFT, 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

Definition at line 278 of file FieldIoReal.tpp.

References fileMaster(), and writeFieldsBasis().

◆ writeFieldBasis() [1/2]

template<int D, class RFT, class KFT, class FFT>

void Pscf::Prdc::FieldIoReal< D, RFT, KFT, 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

Definition at line 218 of file FieldIoReal.tpp.

References Util::DArray< Data >::allocate(), Util::Array< Data >::capacity(), and writeFieldsBasis().

Referenced by writeFieldBasis().

◆ writeFieldBasis() [2/2]

template<int D, class RFT, class KFT, class FFT>

void Pscf::Prdc::FieldIoReal< D, RFT, KFT, 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

Definition at line 293 of file FieldIoReal.tpp.

References fileMaster(), and writeFieldBasis().

◆ readFieldsRGrid() [1/2]

template<int D, class RFT, class KFT, class FFT>

virtual bool Pscf::Prdc::FieldIoReal< D, RFT, KFT, FFT >::readFieldsRGrid	(	std::istream &	in,
		DArray< RFT > &	fields,
		UnitCell< D > &	unitCell ) const

pure virtual

Read array of r-grid fields from an input stream.

Upon successful return, element fields[i] of the fields array is the instance of RFT containing the r-grid field associated with monomer type i.

On entry, array fields must either be unallocated or be allocated with capacity equal to the number of monomers in the field file, with mesh dimensions for each field equal to mesh().dimensions(). If it is unallocated, it will be allocated within this function.

Parameters

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

Returns: true iff header declares a space group

Implemented in Pscf::Rpc::FieldIo< D >, and Pscf::Rpg::FieldIo< D >.

Referenced by compareFieldsRGrid(), convertRGridToBasis(), convertRGridToKGrid(), expandRGridDimension(), hasSymmetry(), readFieldsRGrid(), replicateUnitCell(), and scaleFieldsRGrid().

◆ readFieldsRGrid() [2/2]

template<int D, class RFT, class KFT, class FFT>

bool Pscf::Prdc::FieldIoReal< D, RFT, KFT, FFT >::readFieldsRGrid	(	std::string	filename,
		DArray< RFT > &	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

Definition at line 308 of file FieldIoReal.tpp.

References fileMaster(), and readFieldsRGrid().

◆ readFieldsRGridData()

template<int D, class RFT, class KFT, class FFT>

virtual void Pscf::Prdc::FieldIoReal< D, RFT, KFT, FFT >::readFieldsRGridData	(	std::istream &	in,
		DArray< RFT > &	fields,
		int	nMonomer ) const

pure virtual

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

This function reads the data section of the rgrid-field format, without first reading a header.

On entry, array fields must either be unallocated or be allocated with capacity equal to the number of monomers in the field file, with mesh dimensions for each field equal to mesh().dimensions(). If it is unallocated, it will be allocated within this function.

Parameters

in	input file stream
fields	array of r-grid fields (instances of RFT)
nMonomer	expected number of monomer types (input

Implemented in Pscf::Rpc::FieldIo< D >, and Pscf::Rpg::FieldIo< D >.

◆ readFieldRGrid() [1/2]

template<int D, class RFT, class KFT, class FFT>

virtual bool Pscf::Prdc::FieldIoReal< D, RFT, KFT, FFT >::readFieldRGrid	(	std::istream &	in,
		RFT &	field,
		UnitCell< D > &	unitCell ) const

pure virtual

Read a single r-grid field from an input stream.

On entry, the field must either be unallocated or be allocated with a mesh dimension equal to mesh().dimensions(). If it is unallocated, it will be allocated within this function.

Parameters

in	input stream (i.e., input file)
field	single r-grid field (instance of RFT)
unitCell	associated crystallographic unit cell

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

Implemented in Pscf::Rpc::FieldIo< D >, and Pscf::Rpg::FieldIo< D >.

Referenced by readFieldRGrid().

◆ readFieldRGrid() [2/2]

template<int D, class RFT, class KFT, class FFT>

bool Pscf::Prdc::FieldIoReal< D, RFT, KFT, FFT >::readFieldRGrid	(	std::string	filename,
		RFT &	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)

Definition at line 325 of file FieldIoReal.tpp.

References fileMaster(), and readFieldRGrid().

◆ writeFieldsRGrid() [1/2]

template<int D, class RFT, class KFT, class FFT>

virtual void Pscf::Prdc::FieldIoReal< D, RFT, KFT, FFT >::writeFieldsRGrid	(	std::ostream &	out,
		DArray< RFT > const &	fields,
		UnitCell< D > const &	unitCell,
		bool	writeHeader = true,
		bool	isSymmetric = true,
		bool	writeMeshSize = true ) const

pure virtual

Write an array of r-grid fields to an output stream.

On entry, the container fields must be allocated, and the mesh dimensions of each field must equal mesh().dimensions(). The writeHeader argument may be set false to completely suppress writing of the file header. The isSymmetric argument is only relevant if writeHeader is true.

Parameters

out	output stream (i.e., output file)
fields	array of RField objects (fields on r-space grid)
unitCell	associated crystallographic unit cell
writeHeader	iff true, write file header
isSymmetric	iff true, write space group name
writeMeshSize	Should mesh size be written at end of header?

Implemented in Pscf::Rpc::FieldIo< D >, and Pscf::Rpg::FieldIo< D >.

Referenced by convertBasisToRGrid(), convertKGridToRGrid(), scaleFieldsRGrid(), and writeFieldsRGrid().

◆ writeFieldsRGrid() [2/2]

template<int D, class RFT, class KFT, class FFT>

void Pscf::Prdc::FieldIoReal< D, RFT, KFT, FFT >::writeFieldsRGrid	(	std::string	filename,
		DArray< RFT > 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

Definition at line 342 of file FieldIoReal.tpp.

References fileMaster(), and writeFieldsRGrid().

◆ writeFieldRGrid() [1/2]

template<int D, class RFT, class KFT, class FFT>

virtual void Pscf::Prdc::FieldIoReal< D, RFT, KFT, FFT >::writeFieldRGrid	(	std::ostream &	out,
		RFT const &	field,
		UnitCell< D > const &	unitCell,
		bool	writeHeader = true,
		bool	isSymmetric = true ) const

pure virtual

Write a single r-grid field to an an output stream.

On entry, the field container must be allocated with mesh dimensions equal to mesh().dimensions(). The writeHeader argument may be set false to suppress writing of the file header.

Parameters

out	output stream
field	field defined on r-space grid
unitCell	associated crystallographic unit cell
writeHeader	should a file header be written?
isSymmetric	iff true, write space group name

Implemented in Pscf::Rpc::FieldIo< D >, and Pscf::Rpg::FieldIo< D >.

Referenced by writeFieldRGrid().

◆ writeFieldRGrid() [2/2]

template<int D, class RFT, class KFT, class FFT>

void Pscf::Prdc::FieldIoReal< D, RFT, KFT, FFT >::writeFieldRGrid	(	std::string	filename,
		RFT 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

Definition at line 361 of file FieldIoReal.tpp.

References fileMaster(), and writeFieldRGrid().

◆ readFieldsKGrid() [1/2]

template<int D, class RFT, class KFT, class FFT>

virtual void Pscf::Prdc::FieldIoReal< D, RFT, KFT, FFT >::readFieldsKGrid	(	std::istream &	in,
		DArray< KFT > &	fields,
		UnitCell< D > &	unitCell ) const

pure virtual

Read an array of k-grid fields from an input stream.

Upon successful return, element fields[i] of the fields array is the instance of KFT containing the DFT of a real field associated with monomer type i.

On entry, array fields must either be unallocated or be allocated with capacity equal to the number of monomers in the field file, with mesh dimensions for each field equal to mesh().dimensions(). If it is unallocated, it will be allocated within this function.

Parameters

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

Implemented in Pscf::Rpc::FieldIo< D >, and Pscf::Rpg::FieldIo< D >.

Referenced by convertKGridToBasis(), convertKGridToRGrid(), and readFieldsKGrid().

◆ readFieldsKGrid() [2/2]

template<int D, class RFT, class KFT, class FFT>

void Pscf::Prdc::FieldIoReal< D, RFT, KFT, FFT >::readFieldsKGrid	(	std::string	filename,
		DArray< KFT > &	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

Definition at line 377 of file FieldIoReal.tpp.

References fileMaster(), and readFieldsKGrid().

◆ writeFieldsKGrid() [1/2]

template<int D, class RFT, class KFT, class FFT>

virtual void Pscf::Prdc::FieldIoReal< D, RFT, KFT, FFT >::writeFieldsKGrid	(	std::ostream &	out,
		DArray< KFT > const &	fields,
		UnitCell< D > const &	unitCell,
		bool	isSymmetric = true ) const

pure virtual

Write an array of k-grid fields to a output stream.

On entry, the container fields must be allocated, and the mesh dimensions of each field must equal mesh().dimensions(). Element fields[i] contains the DFT of the field associated with monomer type i.

Parameters

out	output stream (i.e., output file)
fields	array of k-grid fields (instances of KFT)
unitCell	associated crystallographic unit cell
isSymmetric	iff true, write space group name

Implemented in Pscf::Rpc::FieldIo< D >, and Pscf::Rpg::FieldIo< D >.

Referenced by convertBasisToKGrid(), convertRGridToKGrid(), and writeFieldsKGrid().

◆ writeFieldsKGrid() [2/2]

template<int D, class RFT, class KFT, class FFT>

void Pscf::Prdc::FieldIoReal< D, RFT, KFT, FFT >::writeFieldsKGrid	(	std::string	filename,
		DArray< KFT > 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

Definition at line 392 of file FieldIoReal.tpp.

References fileMaster(), and writeFieldsKGrid().

◆ convertBasisToKGrid() [1/3]

template<int D, class RFT, class KFT, class FFT>

virtual void Pscf::Prdc::FieldIoReal< D, RFT, KFT, FFT >::convertBasisToKGrid	(	DArray< double > const &	components,
		KFT &	dft ) const

pure virtual

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

Parameters

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

Implemented in Pscf::Rpc::FieldIo< D >, and Pscf::Rpg::FieldIo< D >.

◆ convertBasisToKGrid() [2/3]

template<int D, class RFT, class KFT, class FFT>

void Pscf::Prdc::FieldIoReal< D, RFT, KFT, FFT >::convertBasisToKGrid	(	DArray< DArray< double > > const &	in,
		DArray< KFT > &	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)

Definition at line 410 of file FieldIoReal.tpp.

References basis(), Pscf::Prdc::convertBasisToKGrid(), Pscf::Prdc::inspectArrays(), Pscf::Prdc::inspectFields(), mesh(), and UTIL_CHECK.

◆ convertKGridToBasis() [1/3]

template<int D, class RFT, class KFT, class FFT>

virtual void Pscf::Prdc::FieldIoReal< D, RFT, KFT, FFT >::convertKGridToBasis	(	KFT const &	in,
		DArray< double > &	out,
		bool	checkSymmetry = true,
		double	epsilon = 1.0e-8 ) const

pure virtual

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

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

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)

Implemented in Pscf::Rpc::FieldIo< D >, and Pscf::Rpg::FieldIo< D >.

◆ convertKGridToBasis() [2/3]

template<int D, class RFT, class KFT, class FFT>

void Pscf::Prdc::FieldIoReal< D, RFT, KFT, FFT >::convertKGridToBasis	(	DArray< KFT > 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)

Definition at line 433 of file FieldIoReal.tpp.

References Pscf::Prdc::convertKGridToBasis(), Pscf::Prdc::inspectArrays(), Pscf::Prdc::inspectFields(), and UTIL_CHECK.

◆ convertBasisToRGrid() [1/3]

template<int D, class RFT, class KFT, class FFT>

void Pscf::Prdc::FieldIoReal< D, RFT, KFT, FFT >::convertBasisToRGrid	(	DArray< double > const &	in,
		RFT &	out ) const

Convert a single field from basis to r-grid format.

Parameters

in	field in symmetry-adapted basis form
out	field defined on real-space grid

Definition at line 490 of file FieldIoReal.tpp.

References Pscf::Prdc::checkAllocateField(), Pscf::Prdc::convertBasisToKGrid(), fft(), Util::DArray< Data >::isAllocated(), mesh(), and UTIL_CHECK.

Referenced by convertBasisToRGrid().

◆ convertBasisToRGrid() [2/3]

template<int D, class RFT, class KFT, class FFT>

void Pscf::Prdc::FieldIoReal< D, RFT, KFT, FFT >::convertBasisToRGrid	(	DArray< DArray< double > > const &	in,
		DArray< RFT > &	out ) const

Convert an array of fields from basis to r-grid format.

Parameters

in	fields in symmetry adapted basis form
out	fields defined on real-space grid

Definition at line 505 of file FieldIoReal.tpp.

References Util::Array< Data >::capacity(), Pscf::Prdc::checkAllocateField(), Pscf::Prdc::convertBasisToKGrid(), fft(), Util::DArray< Data >::isAllocated(), mesh(), and UTIL_CHECK.

◆ convertRGridToBasis() [1/3]

template<int D, class RFT, class KFT, class FFT>

void Pscf::Prdc::FieldIoReal< D, RFT, KFT, FFT >::convertRGridToBasis	(	RFT const &	in,
		DArray< double > &	out,
		bool	checkSymmetry = true,
		double	epsilon = 1.0e-8 ) const

Convert a single field from r-grid to basis form.

If the boolean checkSymmetry parameter is true, this function checks whether the the input field has the correct space group symmetry to within an error threshhold given by the epsilon parameter. If this error threshhold is exceeded, a warning is written to Log::file().

Parameters

in	field defined on real-space grid
out	field in symmetry adapted basis form
checkSymmetry	if true, check space group symmetry
epsilon	error threshhold for symmetry test

Definition at line 525 of file FieldIoReal.tpp.

References Pscf::Prdc::checkAllocateField(), Pscf::Prdc::convertKGridToBasis(), fft(), and mesh().

Referenced by convertRGridToBasis().

◆ convertRGridToBasis() [2/3]

template<int D, class RFT, class KFT, class FFT>

void Pscf::Prdc::FieldIoReal< D, RFT, KFT, FFT >::convertRGridToBasis	(	DArray< RFT > 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.

If the boolean checkSymmetry parameter is true, this function checks whether the input fields all have the correct space group symmetry to within an error threshhold given by the epsilon parameter. If this error threshhold is exceeded by an field, a warning is written to Log::file().

Parameters

in	fields defined on real-space grid
out	fields in symmetry adapted basis form
checkSymmetry	if true, check space group symmetry
epsilon	error threshhold for symmetry test

Definition at line 540 of file FieldIoReal.tpp.

References Pscf::Prdc::checkAllocateField(), Pscf::Prdc::convertKGridToBasis(), fft(), Pscf::Prdc::inspectArrays(), Pscf::Prdc::inspectFields(), mesh(), and UTIL_CHECK.

◆ convertKGridToRGrid() [1/3]

template<int D, class RFT, class KFT, class FFT>

void Pscf::Prdc::FieldIoReal< D, RFT, KFT, FFT >::convertKGridToRGrid	(	DArray< KFT > const &	in,
		DArray< RFT > &	out ) const

Convert an array of field from k-grid to r-grid format.

This function simply calls the inverse FFT for an array of fields.

Parameters

in	fields in discrete Fourier format (k-grid)
out	fields defined on real-space grid (r-grid)

Definition at line 601 of file FieldIoReal.tpp.

References Util::Array< Data >::capacity(), fft(), and UTIL_ASSERT.

◆ convertKGridToRGrid() [2/3]

template<int D, class RFT, class KFT, class FFT>

void Pscf::Prdc::FieldIoReal< D, RFT, KFT, FFT >::convertKGridToRGrid	(	KFT const &	in,
		RFT &	out ) const

Convert a single field from k-grid to r-grid format.

This function simply calls the inverse FFT for a single field.

Parameters

in	field in discrete Fourier format (k-grid)
out	field defined on real-space grid (r-grid)

Definition at line 616 of file FieldIoReal.tpp.

References fft().

◆ convertRGridToKGrid() [1/3]

template<int D, class RFT, class KFT, class FFT>

void Pscf::Prdc::FieldIoReal< D, RFT, KFT, FFT >::convertRGridToKGrid	(	DArray< RFT > const &	in,
		DArray< KFT > &	out ) const

Convert an array of fields from r-grid to k-grid (Fourier) format.

This function simply calls the forward FFT repeatedly for an array of fields.

Parameters

in	fields defined on real-space grid (r-grid)
out	fields in discrete Fourier format (k-grid)

Definition at line 626 of file FieldIoReal.tpp.

References Util::Array< Data >::capacity(), fft(), and UTIL_ASSERT.

Referenced by convertRGridToKGrid().

◆ convertRGridToKGrid() [2/3]

template<int D, class RFT, class KFT, class FFT>

void Pscf::Prdc::FieldIoReal< D, RFT, KFT, FFT >::convertRGridToKGrid	(	RFT const &	in,
		KFT &	out ) const

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

This function simply calls the forward FFT for a single field.

Parameters

in	field defined on real-space grid (r-grid)
out	field in discrete Fourier format (k-grid)

Definition at line 641 of file FieldIoReal.tpp.

References fft().

◆ convertBasisToRGrid() [3/3]

template<int D, class RFT, class KFT, class FFT>

void Pscf::Prdc::FieldIoReal< D, RFT, KFT, FFT >::convertBasisToRGrid	(	std::string const &	inFileName,
		std::string const &	outFileName ) const

Convert a field file from basis format to r-grid format.

This function reads a field file in basis format, converts the fields to r-grid format, and writes the fields in r-grid format to a different file.

This and other field file format conversion functions read field data into private workspace in which memory is allocated for nMonomer fields, where nMonomer is the value set by the setNMonomer(int i) member function. The number of monomer types in the input file must thus be equal to this stored value of nMonomer.

Parameters

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

Definition at line 566 of file FieldIoReal.tpp.

References checkAllocateBasis(), checkAllocateRGrid(), convertBasisToRGrid(), readFieldsBasis(), and writeFieldsRGrid().

◆ convertRGridToBasis() [3/3]

template<int D, class RFT, class KFT, class FFT>

void Pscf::Prdc::FieldIoReal< D, RFT, KFT, FFT >::convertRGridToBasis	(	std::string const &	inFileName,
		std::string const &	outFileName ) const

Convert a field file from r-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 (r-grid format)
outFileName	name of output file (basis format)

Definition at line 583 of file FieldIoReal.tpp.

References checkAllocateBasis(), checkAllocateRGrid(), convertRGridToBasis(), readFieldsRGrid(), and writeFieldsBasis().

◆ convertKGridToRGrid() [3/3]

template<int D, class RFT, class KFT, class FFT>

void Pscf::Prdc::FieldIoReal< D, RFT, KFT, FFT >::convertKGridToRGrid	(	std::string const &	inFileName,
		std::string const &	outFileName ) const

Convert a field file from Fourier (k-grid) to r-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 (k-grid format)
outFileName	name of output file (r-grid format)

Definition at line 650 of file FieldIoReal.tpp.

References checkAllocateKGrid(), checkAllocateRGrid(), fft(), readFieldsKGrid(), and writeFieldsRGrid().

◆ convertRGridToKGrid() [3/3]

template<int D, class RFT, class KFT, class FFT>

void Pscf::Prdc::FieldIoReal< D, RFT, KFT, FFT >::convertRGridToKGrid	(	std::string const &	inFileName,
		std::string const &	outFileName ) const

Convert a field file from r-grid 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 (r-grid format)
outFileName	name of output file (k-grid format)

Definition at line 669 of file FieldIoReal.tpp.

References checkAllocateKGrid(), checkAllocateRGrid(), convertRGridToKGrid(), readFieldsRGrid(), and writeFieldsKGrid().

◆ convertKGridToBasis() [3/3]

template<int D, class RFT, class KFT, class FFT>

void Pscf::Prdc::FieldIoReal< D, RFT, KFT, 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)

Definition at line 456 of file FieldIoReal.tpp.

References checkAllocateBasis(), checkAllocateKGrid(), Pscf::Prdc::convertKGridToBasis(), readFieldsKGrid(), and writeFieldsBasis().

◆ convertBasisToKGrid() [3/3]

template<int D, class RFT, class KFT, class FFT>

void Pscf::Prdc::FieldIoReal< D, RFT, KFT, 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)

Definition at line 472 of file FieldIoReal.tpp.

References checkAllocateBasis(), checkAllocateKGrid(), Pscf::Prdc::convertBasisToKGrid(), readFieldsBasis(), and writeFieldsKGrid().

◆ hasSymmetry() [1/3]

template<int D, class RFT, class KFT, class FFT>

virtual bool Pscf::Prdc::FieldIoReal< D, RFT, KFT, FFT >::hasSymmetry	(	KFT const &	in,
		double	epsilon = 1.0e-8,
		bool	verbose = true ) const

pure virtual

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

This function checks whether the discrete Fourier transform of a real field is invariant under all the symmetry operations of a declared space group to within an specfiied error threshhold, given by parameter epsilon. If the 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 any error to Log::file()

Returns: true if the field is symmetric, false otherwise

Implemented in Pscf::Rpc::FieldIo< D >, and Pscf::Rpg::FieldIo< D >.

◆ hasSymmetry() [2/3]

template<int D, class RFT, class KFT, class FFT>

bool Pscf::Prdc::FieldIoReal< D, RFT, KFT, FFT >::hasSymmetry	(	RFT 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

Definition at line 689 of file FieldIoReal.tpp.

References Pscf::Prdc::checkAllocateField(), fft(), Pscf::Prdc::hasSymmetry(), and mesh().

◆ hasSymmetry() [3/3]

template<int D, class RFT, class KFT, class FFT>

bool Pscf::Prdc::FieldIoReal< D, RFT, KFT, 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

Definition at line 703 of file FieldIoReal.tpp.

References checkAllocateRGrid(), Pscf::Prdc::hasSymmetry(), and readFieldsRGrid().

◆ compareFieldsBasis() [1/2]

template<int D, class RFT, class KFT, class FFT>

void Pscf::Prdc::FieldIoReal< D, RFT, KFT, FFT >::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.

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

Parameters

field1	first array of fields (basis form)
field2	second array of fields (basis form)

Definition at line 728 of file FieldIoReal.tpp.

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

Referenced by compareFieldsBasis().

◆ compareFieldsBasis() [2/2]

template<int D, class RFT, class KFT, class FFT>

void Pscf::Prdc::FieldIoReal< D, RFT, KFT, FFT >::compareFieldsBasis	(	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

Definition at line 744 of file FieldIoReal.tpp.

References compareFieldsBasis(), and readFieldsBasis().

◆ compareFieldsRGrid() [1/2]

template<int D, class RFT, class KFT, class FFT>

virtual void Pscf::Prdc::FieldIoReal< D, RFT, KFT, FFT >::compareFieldsRGrid	(	DArray< RFT > const &	field1,
		DArray< RFT > const &	field2 ) const

pure virtual

Compare two fields in r-grid form, write a report to Log file.

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

Parameters

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

Implemented in Pscf::Rpc::FieldIo< D >, and Pscf::Rpg::FieldIo< D >.

Referenced by compareFieldsRGrid().

◆ compareFieldsRGrid() [2/2]

template<int D, class RFT, class KFT, class FFT>

void Pscf::Prdc::FieldIoReal< D, RFT, KFT, 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

Definition at line 757 of file FieldIoReal.tpp.

References compareFieldsRGrid(), and readFieldsRGrid().

◆ scaleFieldBasis()

template<int D, class RFT, class KFT, class FFT>

void Pscf::Prdc::FieldIoReal< D, RFT, KFT, FFT >::scaleFieldBasis	(	DArray< double > &	field,
		double	factor ) const

virtual

Multiply a single field in basis form by a real scalar.

This function takes a single real periodic field and multiplies all components in place by a common real factor, thereby modifying the input.

Parameters

field	field in basis form to be rescaled (in/out)
factor	factor by which to multiply every field element

Definition at line 775 of file FieldIoReal.tpp.

References Util::Array< Data >::capacity(), Util::DArray< Data >::isAllocated(), and UTIL_CHECK.

Referenced by scaleFieldsBasis().

◆ scaleFieldsBasis() [1/2]

template<int D, class RFT, class KFT, class FFT>

void Pscf::Prdc::FieldIoReal< D, RFT, KFT, FFT >::scaleFieldsBasis	(	DArray< DArray< double > > &	fields,
		double	factor ) const

Multiply an array of fields in basis format by a real scalar.

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

Parameters

fields	array of fields in basis form to be rescaled
factor	factor by which to multiply every field element

Definition at line 790 of file FieldIoReal.tpp.

References scaleFieldBasis(), and UTIL_CHECK.

Referenced by scaleFieldsBasis().

◆ scaleFieldsBasis() [2/2]

template<int D, class RFT, class KFT, class FFT>

void Pscf::Prdc::FieldIoReal< D, RFT, KFT, FFT >::scaleFieldsBasis	(	std::string const &	inFileName,
		std::string const &	outFileName,
		double	factor ) const

Multiply all fields in a basis field file by a scalar.

Parameters

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

Definition at line 807 of file FieldIoReal.tpp.

References checkAllocateBasis(), readFieldsBasis(), scaleFieldsBasis(), and writeFieldsBasis().

◆ scaleFieldRGrid()

template<int D, class RFT, class KFT, class FFT>

virtual void Pscf::Prdc::FieldIoReal< D, RFT, KFT, FFT >::scaleFieldRGrid	(	RFT &	field,
		double	factor ) const

pure virtual

Multiply a single field in r-grid format by a scalar.

This function takes a single real periodic field and multiplies all elements in place by a common real factor, thereby modifying the input.

Parameters

field	field in r-grid (RFT) form to be rescaled
factor	factor by which to multiply every field element

Implemented in Pscf::Rpc::FieldIo< D >, and Pscf::Rpg::FieldIo< D >.

Referenced by scaleFieldsRGrid().

◆ scaleFieldsRGrid() [1/2]

template<int D, class RFT, class KFT, class FFT>

void Pscf::Prdc::FieldIoReal< D, RFT, KFT, FFT >::scaleFieldsRGrid	(	DArray< RFT > &	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

Definition at line 823 of file FieldIoReal.tpp.

References Util::Array< Data >::capacity(), and scaleFieldRGrid().

Referenced by scaleFieldsRGrid().

◆ scaleFieldsRGrid() [2/2]

template<int D, class RFT, class KFT, class FFT>

void Pscf::Prdc::FieldIoReal< D, RFT, KFT, 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

Definition at line 837 of file FieldIoReal.tpp.

References checkAllocateRGrid(), readFieldsRGrid(), scaleFieldsRGrid(), and writeFieldsRGrid().

◆ estimateWBasis() [1/2]

template<int D, class RFT, class KFT, class FFT>

void Pscf::Prdc::FieldIoReal< D, RFT, KFT, FFT >::estimateWBasis	(	DMatrix< double > const &	chi,
		DArray< DArray< double > > &	fields ) const

Convert c fields to estimated w fields, in basis format.

This function converts an array of c-fields in place to an array of estimated w fields. The approximation starts from the SCFT equation

\[ w_{i}({\bf r}) = \sum_{j=1}^{M} \chi_{ij} \phi_{j}({\bf r}) + \xi({\bf r}) \]

in which \(\xi({\bf r})\) is a pressure like field, and simply sets \( \xi({\bf r}) = 0 \) for all \( {\bf r} \). Here, \( M \) is the number of monomer types (nMonomer), i and j are monomer type indices, \(\chi_{ij}\) is a Flory-Huggins interaction parameter, \( \phi_{j} \) is a non-dimensiona monomer concentration (or volume fraction) field (which is an input to this function), and \( w_{i}\) is a monomer chemical potential field.

Parameters

chi	matrix of Flory-Huggins chi parameters
fields	array of field in basis format

Definition at line 858 of file FieldIoReal.tpp.

References Util::DArray< Data >::allocate(), Util::Matrix< Data >::capacity1(), Util::Matrix< Data >::capacity2(), and UTIL_CHECK.

Referenced by estimateWBasis().

◆ estimateWBasis() [2/2]

template<int D, class RFT, class KFT, class FFT>

void Pscf::Prdc::FieldIoReal< D, RFT, KFT, FFT >::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.

This function reads an array of monomer concentration fields (c-fields) in basis format from a file named inFileName, converts them to estimated w fields, and writes the estimated w fields to a file named outFileName.

Parameters

inFileName	name of input file of c-fields
outFileName	name of output file of w-fields
chi	matrix of Flory-Huggins chi parameters

Definition at line 895 of file FieldIoReal.tpp.

References basis(), Util::Matrix< Data >::capacity1(), Util::Matrix< Data >::capacity2(), checkAllocateBasis(), estimateWBasis(), fileMaster(), mesh(), Pscf::Prdc::readBasisData(), Pscf::Prdc::readFieldHeader(), Pscf::Prdc::readNBasis(), UTIL_CHECK, and writeFieldsBasis().

◆ replicateUnitCell() [1/3]

template<int D, class RFT, class KFT, class FFT>

virtual void Pscf::Prdc::FieldIoReal< D, RFT, KFT, FFT >::replicateUnitCell	(	std::ostream &	out,
		DArray< RFT > const &	fields,
		UnitCell< D > const &	unitCell,
		IntVec< D > const &	replicas ) const

pure virtual

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

This function takes an input array of periodic fields and outputs them within an expanded unit cell in which the original input unit cell has been replicated a specified number of times in each direction. Results are written to an std::ostream output stream.

Element i of the replicas IntVec<D> parameter contains the number of unit cell replicas along direction i.

Parameters

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

Implemented in Pscf::Rpc::FieldIo< D >, and Pscf::Rpg::FieldIo< D >.

◆ replicateUnitCell() [2/3]

template<int D, class RFT, class KFT, class FFT>

void Pscf::Prdc::FieldIoReal< D, RFT, KFT, FFT >::replicateUnitCell	(	std::string	filename,
		DArray< RFT > 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

Definition at line 944 of file FieldIoReal.tpp.

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

◆ replicateUnitCell() [3/3]

template<int D, class RFT, class KFT, class FFT>

void Pscf::Prdc::FieldIoReal< D, RFT, KFT, 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

Definition at line 960 of file FieldIoReal.tpp.

References checkAllocateRGrid(), readFieldsRGrid(), and Pscf::Prdc::replicateUnitCell().

◆ expandRGridDimension() [1/3]

template<int D, class RFT, class KFT, class FFT>

virtual void Pscf::Prdc::FieldIoReal< D, RFT, KFT, FFT >::expandRGridDimension	(	std::ostream &	out,
		DArray< RFT > const &	fields,
		UnitCell< D > const &	unitCell,
		int	d,
		DArray< int > const &	newGridDimensions ) const

pure virtual

Increase D for an array of r-grid fields, write to ostream.

This function is used for spatial dimension D < 3, and allows a 1D or 2D field to be transformed into a field defined in a higher dimension (2D or 3D) space in which field values are indepedendent of the values of coordinates associated with the added dimensions. For example, when invoked with D=1, it can transform a lamellar field computed with D=1 to a lamellar field defined on a 3D grid (d=3), written in a format that can be read by pscf_pc when invoked with D=3.

Parameters

out	output stream (i.e., output file)
fields	input array of RField fields (r-space grid)
unitCell	original crystallographic unit cell
d	expanded dimension (greater than D)
newGridDimensions	number of grid points in added dimensions

Implemented in Pscf::Rpc::FieldIo< D >, and Pscf::Rpg::FieldIo< D >.

◆ expandRGridDimension() [2/3]

template<int D, class RFT, class KFT, class FFT>

void Pscf::Prdc::FieldIoReal< D, RFT, KFT, FFT >::expandRGridDimension	(	std::string	filename,
		DArray< RFT > 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

Definition at line 976 of file FieldIoReal.tpp.

References Pscf::Prdc::expandRGridDimension(), and fileMaster().

◆ expandRGridDimension() [3/3]

template<int D, class RFT, class KFT, class FFT>

void Pscf::Prdc::FieldIoReal< D, RFT, KFT, 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

Definition at line 992 of file FieldIoReal.tpp.

References checkAllocateRGrid(), Pscf::Prdc::expandRGridDimension(), and readFieldsRGrid().

◆ readFieldHeader()

template<int D, class RFT, class KFT, class FFT>

void Pscf::Prdc::FieldIoReal< D, RFT, KFT, FFT >::readFieldHeader	(	std::istream &	in,
		int &	nMonomer,
		UnitCell< D > &	unitCell,
		bool &	isSymmetric ) const

Reader header of field file (fortran PSCF format)

This reads the common part of the header for all PSCF field file formats. This contains the dimension of space, the lattice system, a list of unit cell parameters, the space group name as an optional parameter, and the number of monomer types. The unit cell data is used to update a UnitCell<D> that is passed as a parameter.

If a space group was declared in the parameter file but the associated Basis object is not been initialized, this function will initialize the Basis by calling Basis<D>::makeBasis via a private pointer, using the unit cell parameters found in the file header. This function may thus modify the associated Basis object as a side effect (even though this function is marked const). Because all member functions that read complete field files call this function to read the file header, any member function of FieldIo that reads a field file header may thus cause the Basis to be constructed as a side effect.

On return, parameter nMonomer contains the number of monomer types declared in the field file header. This function does not require the number of monomers declared in the field file header to match the value of nMonomer set by the setNMonomer member function.

On return, isSymmetric is set true iff a group name was found in the header.

Consistency checks (Exceptions thrown on failure):

The value of "dim" in the header file must match the template parameter D. If the UnitCell<D> object passed to this function already contains a non-null lattice type, it must match the lattice system in the header file.

If the header declares a group name, then a matching group name must have been declared in the parameter file.

Parameters

in	input stream (i.e., file)
nMonomer	number of monomer types in the header (output)
unitCell	associated crystallographic unit cell (output)
isSymmetric	Is there a group name in the header? (output)

Definition at line 1018 of file FieldIoReal.tpp.

References basis(), Util::Log::file(), group(), groupName(), hasGroup(), Pscf::Prdc::UnitCellBase< D >::isInitialized(), lattice(), mesh(), Pscf::Prdc::UnitCellBase< D >::nParameter(), Pscf::Prdc::readFieldHeader(), UTIL_CHECK, and UTIL_THROW.

◆ writeFieldHeader()

template<int D, class RFT, class KFT, class FFT>

void Pscf::Prdc::FieldIoReal< D, RFT, KFT, FFT >::writeFieldHeader	(	std::ostream &	out,
		int	nMonomer,
		UnitCell< D > const &	unitCell,
		bool	isSymmetric = true ) const

Write header for field file (fortran pscf format).

Parameters

out	output stream (i.e., file)
nMonomer	number of monomer types or fields
unitCell	associated crystallographic unit cell
isSymmetric	Should a space group be declared?

Definition at line 1104 of file FieldIoReal.tpp.

References groupName(), hasGroup(), UTIL_CHECK, and Pscf::Prdc::writeFieldHeader().

◆ mesh()

template<int D, class RFT, class KFT, class FFT>

Mesh< D > const & Pscf::Prdc::FieldIoReal< D, RFT, KFT, FFT >::mesh ( ) const

inline

Get spatial discretization mesh by const reference.

Definition at line 1251 of file FieldIoReal.h.

Referenced by associate(), checkAllocateKGrid(), checkAllocateRGrid(), convertBasisToKGrid(), convertBasisToRGrid(), convertBasisToRGrid(), convertRGridToBasis(), convertRGridToBasis(), estimateWBasis(), hasSymmetry(), readFieldHeader(), and readFieldsBasis().

◆ basis()

template<int D, class RFT, class KFT, class FFT>

Basis< D > const & Pscf::Prdc::FieldIoReal< D, RFT, KFT, FFT >::basis ( ) const

inline

Get the associated Basis by const reference.

Definition at line 1260 of file FieldIoReal.h.

Referenced by associate(), checkAllocateBasis(), convertBasisToKGrid(), estimateWBasis(), readFieldBasis(), readFieldHeader(), readFieldsBasis(), and writeFieldsBasis().

◆ fileMaster()

template<int D, class RFT, class KFT, class FFT>

FileMaster const & Pscf::Prdc::FieldIoReal< D, RFT, KFT, FFT >::fileMaster ( ) const

inline

Get associated FileMaster by const reference.

Definition at line 1269 of file FieldIoReal.h.

Referenced by checkAllocateBasis(), estimateWBasis(), expandRGridDimension(), readFieldBasis(), readFieldRGrid(), readFieldsBasis(), readFieldsKGrid(), readFieldsRGrid(), replicateUnitCell(), setFileMaster(), writeFieldBasis(), writeFieldRGrid(), writeFieldsBasis(), writeFieldsKGrid(), and writeFieldsRGrid().

◆ lattice()

template<int D, class RFT, class KFT, class FFT>

UnitCell< D >::LatticeSystem const & Pscf::Prdc::FieldIoReal< D, RFT, KFT, FFT >::lattice ( ) const

inlineprotected

Get the lattice type enum value by const reference.

Definition at line 1282 of file FieldIoReal.h.

Referenced by associate(), and readFieldHeader().

◆ hasGroup()

template<int D, class RFT, class KFT, class FFT>

bool Pscf::Prdc::FieldIoReal< D, RFT, KFT, FFT >::hasGroup ( ) const

inlineprotected

Has a space group been declared externally ?

Definition at line 1291 of file FieldIoReal.h.

Referenced by associate(), checkAllocateBasis(), readFieldHeader(), readFieldsBasis(), and writeFieldHeader().

◆ groupName()

template<int D, class RFT, class KFT, class FFT>

std::string const & Pscf::Prdc::FieldIoReal< D, RFT, KFT, FFT >::groupName ( ) const

inlineprotected

Get an associated group name string by const reference.

Definition at line 1300 of file FieldIoReal.h.

Referenced by associate(), readFieldHeader(), and writeFieldHeader().

◆ group()

template<int D, class RFT, class KFT, class FFT>

SpaceGroup< D > const & Pscf::Prdc::FieldIoReal< D, RFT, KFT, FFT >::group ( ) const

inlineprotected

Get an associated SpaceGroup<D> by const reference.

Definition at line 1309 of file FieldIoReal.h.

Referenced by associate(), and readFieldHeader().

◆ fft()

template<int D, class RFT, class KFT, class FFT>

FFT const & Pscf::Prdc::FieldIoReal< D, RFT, KFT, FFT >::fft ( ) const

inlineprotected

Get FFT object by const reference.

Definition at line 1318 of file FieldIoReal.h.

Referenced by associate(), convertBasisToRGrid(), convertBasisToRGrid(), convertKGridToRGrid(), convertKGridToRGrid(), convertKGridToRGrid(), convertRGridToBasis(), convertRGridToBasis(), convertRGridToKGrid(), convertRGridToKGrid(), and hasSymmetry().

◆ checkAllocateRGrid()

template<int D, class RFT, class KFT, class FFT>

void Pscf::Prdc::FieldIoReal< D, RFT, KFT, FFT >::checkAllocateRGrid ( ) const

protected

Check if r-grid workspace is allocated, allocate if necessary.

Definition at line 1128 of file FieldIoReal.tpp.

References mesh(), and UTIL_CHECK.

Referenced by convertBasisToRGrid(), convertKGridToRGrid(), convertRGridToBasis(), convertRGridToKGrid(), expandRGridDimension(), hasSymmetry(), replicateUnitCell(), and scaleFieldsRGrid().

◆ checkAllocateKGrid()

template<int D, class RFT, class KFT, class FFT>

void Pscf::Prdc::FieldIoReal< D, RFT, KFT, FFT >::checkAllocateKGrid ( ) const

protected

Check if k-grid workspace is allocated, allocate if necessary.

Definition at line 1146 of file FieldIoReal.tpp.

References mesh(), and UTIL_CHECK.

Referenced by convertBasisToKGrid(), convertKGridToBasis(), convertKGridToRGrid(), and convertRGridToKGrid().

◆ checkAllocateBasis()

template<int D, class RFT, class KFT, class FFT>

void Pscf::Prdc::FieldIoReal< D, RFT, KFT, FFT >::checkAllocateBasis ( std::string const & inFileName ) const

protected

Check if basis workspace is allocated, allocate if necessary.

If the basis is not initialized, this function peeks at the header of the field file to initialize it, and thus obtain the number of basis functions.

Parameters

inFileName name of field file

Definition at line 1165 of file FieldIoReal.tpp.

References Util::DArray< Data >::allocate(), basis(), fileMaster(), hasGroup(), Pscf::Prdc::readFieldHeader(), and UTIL_CHECK.

Referenced by convertBasisToKGrid(), convertBasisToRGrid(), convertKGridToBasis(), convertRGridToBasis(), estimateWBasis(), and scaleFieldsBasis().

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

Public Member Functions

Protected Member Functions

Detailed Description

Constructor & Destructor Documentation

◆ FieldIoReal()

◆ ~FieldIoReal()

Member Function Documentation

◆ associate()

◆ setFileMaster()

◆ setNMonomer()

◆ readFieldsBasis() [1/2]

◆ readFieldsBasis() [2/2]

◆ readFieldBasis() [1/2]

◆ readFieldBasis() [2/2]

◆ writeFieldsBasis() [1/2]

◆ writeFieldsBasis() [2/2]

◆ writeFieldBasis() [1/2]

◆ writeFieldBasis() [2/2]

◆ readFieldsRGrid() [1/2]

◆ readFieldsRGrid() [2/2]

◆ readFieldsRGridData()

◆ readFieldRGrid() [1/2]

◆ readFieldRGrid() [2/2]

◆ writeFieldsRGrid() [1/2]

◆ writeFieldsRGrid() [2/2]

◆ writeFieldRGrid() [1/2]

◆ writeFieldRGrid() [2/2]

◆ readFieldsKGrid() [1/2]

◆ readFieldsKGrid() [2/2]

◆ writeFieldsKGrid() [1/2]

◆ writeFieldsKGrid() [2/2]

◆ convertBasisToKGrid() [1/3]

◆ convertBasisToKGrid() [2/3]

◆ convertKGridToBasis() [1/3]

◆ convertKGridToBasis() [2/3]

◆ convertBasisToRGrid() [1/3]

◆ convertBasisToRGrid() [2/3]

◆ convertRGridToBasis() [1/3]

◆ convertRGridToBasis() [2/3]

◆ convertKGridToRGrid() [1/3]

◆ convertKGridToRGrid() [2/3]

◆ convertRGridToKGrid() [1/3]

◆ convertRGridToKGrid() [2/3]

◆ convertBasisToRGrid() [3/3]

◆ convertRGridToBasis() [3/3]

◆ convertKGridToRGrid() [3/3]

◆ convertRGridToKGrid() [3/3]

◆ convertKGridToBasis() [3/3]

◆ convertBasisToKGrid() [3/3]

◆ hasSymmetry() [1/3]

◆ hasSymmetry() [2/3]

◆ hasSymmetry() [3/3]

◆ compareFieldsBasis() [1/2]

◆ compareFieldsBasis() [2/2]

◆ compareFieldsRGrid() [1/2]

◆ compareFieldsRGrid() [2/2]

◆ scaleFieldBasis()

◆ scaleFieldsBasis() [1/2]

◆ scaleFieldsBasis() [2/2]

◆ scaleFieldRGrid()

◆ scaleFieldsRGrid() [1/2]

◆ scaleFieldsRGrid() [2/2]

◆ estimateWBasis() [1/2]

◆ estimateWBasis() [2/2]

◆ replicateUnitCell() [1/3]

◆ replicateUnitCell() [2/3]

◆ replicateUnitCell() [3/3]

◆ expandRGridDimension() [1/3]

◆ expandRGridDimension() [2/3]

◆ expandRGridDimension() [3/3]

◆ readFieldHeader()

◆ writeFieldHeader()

◆ mesh()

◆ basis()

◆ fileMaster()

◆ lattice()

◆ hasGroup()

◆ groupName()

◆ group()

◆ fft()