Pscf::Prdc Namespace Reference

Periodic fields and crystallography. More...

Namespaces
namespace	Cpu
	Fields and FFTs for periodic boundary conditions (CPU)
namespace	Cuda
	Fields, FFTs, and utilities for periodic boundary conditions (CUDA)

Classes
class	Basis
	Symmetry-adapted Fourier basis for pseudo-spectral scft. More...
class	BFieldComparison
	Comparator for fields in symmetry-adapted basis format. More...
class	ExtGenFilmBase
	Base class defining external fields for thin film systems. More...
class	FieldIoReal
	File input/output operations and format conversions for fields. More...
class	MaskGenFilmBase
	Base class defining mask that imposes thin film confinement. More...
class	MaskTmpl
	Container for a field to which the total density is constrained. More...
class	SpaceGroup
	Crystallographic space group. More...
class	SpaceSymmetry
	A SpaceSymmetry represents a crystallographic space group symmetry. More...
class	SymmetryGroup
	Class template for a group of elements. More...
struct	TWave
	Simple wave struct for use within Basis construction. More...
struct	TWaveBzComp
	Comparator for TWave objects, based on TWave::indicesBz. More...
struct	TWaveDftComp
	Comparator for TWave objects, based on TWave::indicesDft. More...
struct	TWaveNormComp
	Comparator for TWave objects, based on TWave::sqNorm. More...
class	UnitCell
	Base template for UnitCell<D> classes, D=1, 2 or 3. More...
class	UnitCell< 1 >
	1D crystal unit cell. More...
class	UnitCell< 2 >
	2D crystal unit cell. More...
class	UnitCell< 3 >
	3D crystal unit cell. More...
class	UnitCellBase
	Base class template for a crystallographic unit cell. More...

Functions
template<int D>
void	readFieldHeader (std::istream &in, int &ver1, int &ver2, UnitCell< D > &cell, std::string &groupName, int &nMonomer)
	Read common part of field header (fortran PSCF format).
template<int D>
void	writeFieldHeader (std::ostream &out, int ver1, int ver2, UnitCell< D > const &cell, std::string const &groupName, int nMonomer)
	Write common part of field header (fortran PSCF format).
std::string	makeGroupFileName (int D, std::string groupName)
	Generates the file name from a group name.
template<int D>
int	convertFullParamIdToReduced (const int fullId, const typename UnitCell< D >::LatticeSystem lattice)
	Convert full lattice parameter index to a reduced index.
template<int D>
int	convertReducedParamIdToFull (const int reducedId, const typename UnitCell< D >::LatticeSystem lattice)
	Convert reduced lattice parameter index to a full index.
template<>
void	replicateUnitCell (IntVec< 1 > const &replicas, UnitCell< 1 > const &cellIn, UnitCell< 1 > &cellOut)
	Create a replicated UnitCell<1>.
template<>
void	replicateUnitCell (IntVec< 2 > const &replicas, UnitCell< 2 > const &cellIn, UnitCell< 2 > &cellOut)
	Create a replicated UnitCell<2>.
template<>
void	replicateUnitCell (IntVec< 3 > const &replicas, UnitCell< 3 > const &cellIn, UnitCell< 3 > &cellOut)
	Create a replicated UnitCell<3>.
template<int D>
void	replicateUnitCell (IntVec< D > const &replicas, UnitCell< D > const &cellIn, UnitCell< D > &cellOut)
	Create a replicated UnitCell<D> (base template).
template<>
void	replicateUnitCell (IntVec< 1 > const &replicas, UnitCell< 1 > const &cellIn, UnitCell< 1 > &cellOut)
	Create a replicated UnitCell<1>.
template<>
void	replicateUnitCell (IntVec< 2 > const &replicas, UnitCell< 2 > const &cellIn, UnitCell< 2 > &cellOut)
	Create a replicated UnitCell<2>.
template<>
void	replicateUnitCell (IntVec< 3 > const &replicas, UnitCell< 3 > const &cellIn, UnitCell< 3 > &cellOut)
	Create a replicated UnitCell<3>.
template<int D>
IntVec< D >	shiftToMinimum (IntVec< D > &v, IntVec< D > d, UnitCell< D > const &cell)
	Returns minimum magnitude image of DFT wavevector.
template<int D>
std::ostream &	operator<< (std::ostream &out, SpaceGroup< D > const &g)
	Output stream inserter operator for a SpaceGroup<D>.
template<int D>
std::istream &	operator>> (std::istream &in, SpaceGroup< D > &g)
	Input stream extractor operator for a SpaceGroup<D>.
template<int D>
void	readGroup (std::string groupName, SpaceGroup< D > &group)
	Open and read a group file.
template<int D>
void	writeGroup (std::string filename, SpaceGroup< D > const &group)
	Open and write a group file.
template<int D>
bool	operator== (const SpaceSymmetry< D > &A, const SpaceSymmetry< D > &B)
	Are two SpaceSymmetry objects equivalent?
template<int D>
bool	operator!= (const SpaceSymmetry< D > &A, const SpaceSymmetry< D > &B)
	Are two SpaceSymmetry objects not equivalent?
template<int D>
SpaceSymmetry< D >	operator* (const SpaceSymmetry< D > &A, const SpaceSymmetry< D > &B)
	Return the product A*B of two symmetry objects.
template<int D>
IntVec< D >	operator* (const SpaceSymmetry< D > &S, const IntVec< D > &V)
	Return the IntVec<D> product S*V of a rotation matrix and an IntVec<D>.
template<int D>
IntVec< D >	operator* (const IntVec< D > &V, const SpaceSymmetry< D > &S)
	Return the IntVec<D> product V*S of an IntVec<D> and a rotation matrix.
template<int D>
std::ostream &	operator<< (std::ostream &out, const SpaceSymmetry< D > &A)
	Output stream inserter for a SpaceSymmetry<D>
template<int D>
std::istream &	operator>> (std::istream &in, SpaceSymmetry< D > &A)
	Input stream extractor for a SpaceSymmetry<D>
template<int D>
std::istream &	operator>> (std::istream &in, UnitCell< D > &cell)
	istream input extractor for a UnitCell<D>.
template<int D>
std::ostream &	operator<< (std::ostream &out, UnitCell< D > const &cell)
	ostream output inserter for a UnitCell<D>.
template<class Archive , int D>
void	serialize (Archive &ar, UnitCell< D > &cell, const unsigned int version)
	Serialize to/from an archive.
template<int D>
void	readUnitCellHeader (std::istream &in, UnitCell< D > &cell)
	Read UnitCell<D> from a field file header (fortran PSCF format).
template<int D>
void	writeUnitCellHeader (std::ostream &out, UnitCell< D > const &cell)
	Write UnitCell<D> to a field file header (fortran PSCF format).
std::istream &	operator>> (std::istream &in, UnitCell< 1 >::LatticeSystem &lattice)
	istream extractor for a 1D UnitCell<1>::LatticeSystem.
std::ostream &	operator<< (std::ostream &out, UnitCell< 1 >::LatticeSystem lattice)
	ostream inserter for a 1D UnitCell<1>::LatticeSystem.
template<class Archive >
void	serialize (Archive &ar, UnitCell< 1 >::LatticeSystem &lattice, const unsigned int version)
	Serialize a UnitCell<1>::LatticeSystem enumeration value.
std::istream &	operator>> (std::istream &in, UnitCell< 2 >::LatticeSystem &lattice)
	istream extractor for a 2D UnitCell<2>::LatticeSystem.
std::ostream &	operator<< (std::ostream &out, UnitCell< 2 >::LatticeSystem lattice)
	ostream inserter for a 2D UnitCell<2>::LatticeSystem.
template<class Archive >
void	serialize (Archive &ar, UnitCell< 2 >::LatticeSystem &lattice, const unsigned int version)
	Serialize a UnitCell<2>::LatticeSystem enumeration value.
std::istream &	operator>> (std::istream &in, UnitCell< 3 >::LatticeSystem &lattice)
	istream extractor for a 3D UnitCell<3>::LatticeSystem.
std::ostream &	operator<< (std::ostream &out, UnitCell< 3 >::LatticeSystem lattice)
	ostream inserter for an 3D UnitCell<3>::LatticeSystem.
template<class Archive >
void	serialize (Archive &ar, UnitCell< 3 >::LatticeSystem &lattice, const unsigned int version)
	Serialize a UnitCell<3>::LatticeSystem enumeration value.
template<int D, class FT >
void	checkAllocateField (FT &field, IntVec< D > const &dimensions)
	Check allocation of a single field, allocate if necessary.
template<int D, class FT >
void	checkAllocateFields (DArray< FT > &fields, int nMonomer, IntVec< D > const &dimensions)
	Check allocation of an array of fields, allocate if necessary.
template<int D, class FT >
void	inspectFields (DArray< FT > const &fields, int &nMonomer, IntVec< D > &dimensions)
	Inspect dimensions of a DArray of fields, each of type FT.
template<int D, class AT >
void	checkAllocateArrays (DArray< AT > &arrays, int nMonomer, int capacity)
	Check allocation of a DArray of 1D arrays, allocate if necessary.
template<class AT >
void	inspectArrays (DArray< AT > const &arrays, int &nMonomer, int &capacity)
	Inspect dimensions of a DArray of 1D arrays, each of type AT.
template<int D>
void	readMeshDimensions (std::istream &in, IntVec< D > const &meshDimensions)
	Read mesh dimensions from a field file header.
template<int D>
void	writeMeshDimensions (std::ostream &out, IntVec< D > const &meshDimensions)
	Write mesh dimensions to a field file header.
template<int D, class AT >
void	readRGridData (std::istream &in, DArray< AT > &fields, int nMonomer, IntVec< D > const &dimensions)
	Read data for array of r-grid fields, with no header section.
template<int D, class AT >
void	readRGridData (std::istream &in, AT &field, IntVec< D > const &dimensions)
	Read data for a single r-grid field, with no header section.
template<int D, class AT >
void	writeRGridData (std::ostream &out, DArray< AT > const &fields, int nMonomer, IntVec< D > const &dimensions)
	Write data for array of r-grid fields, with no header section.
template<int D, class AT >
void	writeRGridData (std::ostream &out, AT const &field, IntVec< D > const &dimensions)
	Write data for a single r-grid field, with no header section.
template<int D, class AT >
void	readKGridData (std::istream &in, DArray< AT > &fields, int nMonomer, IntVec< D > const &dftDimensions)
	Read data for array of k-grid fields, with no header section.
template<int D, class AT >
void	readKGridData (std::istream &in, AT &field, IntVec< D > const &dftDimensions)
	Read data for a single k-grid field, with no header section.
template<int D, class AT >
void	writeKGridData (std::ostream &out, DArray< AT > const &fields, int nMonomer, IntVec< D > const &dftDimensions)
	Write data for array of k-grid fields, with no header section.
template<int D, class AT >
void	writeKGridData (std::ostream &in, AT const &field, IntVec< D > const &dftDimensions)
	Write data for a single k-grid field, with no header section.
int	readNBasis (std::istream &in)
	Read the number of basis functions from a basis field file header.
void	writeNBasis (std::ostream &out, int nBasis)
	Write the number of basis functions to a basis field file header.
template<int D>
void	readBasisData (std::istream &in, DArray< DArray< double > > &fields, UnitCell< D > const &unitCell, Mesh< D > const &mesh, Basis< D > const &basis, int nStarIn)
	Read a set of fields in basis format.
template<int D>
void	writeBasisData (std::ostream &out, DArray< DArray< double > > const &fields, Basis< D > const &basis)
	Write array of fields in basis format, without a header.
template<int D, class AT >
void	convertBasisToKGrid (DArray< double > const &components, AT &dft, Basis< D > const &basis, IntVec< D > const &dftDimensions)
	Convert a real field from symmetrized basis to Fourier grid.
template<int D, class AT >
void	convertKGridToBasis (AT const &in, DArray< double > &out, Basis< D > const &basis, IntVec< D > const &dftDimensions, bool checkSymmetry=true, double epsilon=1.0e-8)
	Convert a real field from Fourier grid to symmetrized basis.
template<int D, class AT >
bool	hasSymmetry (AT const &in, Basis< D > const &basis, IntVec< D > const &dftDimensions, double epsilon=1.0e-8, bool verbose=true)
	Check if a k-grid field has the declared space group symmetry.
template<int D, class AT >
void	replicateUnitCell (std::ostream &out, DArray< AT > const &fields, IntVec< D > const &meshDimensions, UnitCell< D > const &unitCell, IntVec< D > const &replicas)
	Write r-grid fields in a replicated unit cell to std::ostream.
template<int D, class AT >
void	expandRGridDimension (std::ostream &out, DArray< AT > const &fields, IntVec< D > const &meshDimensions, UnitCell< D > const &unitCell, int d, DArray< int > newGridDimensions)
	Expand the dimensionality of space from D to d.

Detailed Description

Periodic fields and crystallography.

Function Documentation

serialize() [1/3]

template<class Archive >

void Pscf::Prdc::serialize ( Archive & ar, UnitCell< 1 >::LatticeSystem & lattice, const unsigned int version )

inline

Serialize a UnitCell<1>::LatticeSystem enumeration value.

Parameters

ar	archive
lattice	enumeration data to be serialized
version	version id

Definition at line 260 of file UnitCell.h.

References Util::serializeEnum().

operator<<()

std::ostream & Pscf::Prdc::operator<<	(	std::ostream &	out,
		UnitCell< 2 >::LatticeSystem	lattice )

ostream inserter for a 2D UnitCell<2>::LatticeSystem.

Parameters

out	output stream
lattice	UnitCell<2>::LatticeSystem to be written

Returns

modified output stream

Definition at line 186 of file UnitCell2.cpp.

References UTIL_THROW.

serialize() [2/3]

template<class Archive >

void Pscf::Prdc::serialize ( Archive & ar, UnitCell< 2 >::LatticeSystem & lattice, const unsigned int version )

inline

Serialize a UnitCell<2>::LatticeSystem enumeration value.

Parameters

ar	archive
lattice	enumeration data to be serialized
version	version id

Definition at line 402 of file UnitCell.h.

References Util::serializeEnum().

serialize() [3/3]

template<class Archive >

void Pscf::Prdc::serialize ( Archive & ar, UnitCell< 3 >::LatticeSystem & lattice, const unsigned int version )

inline

Serialize a UnitCell<3>::LatticeSystem enumeration value.

Parameters

ar	archive
lattice	enumeration data to be serialized
version	version id

Definition at line 547 of file UnitCell.h.

References Util::serializeEnum().