3D crystal unit cell. More...

#include <UnitCell.h>

Inheritance diagram for Pscf::UnitCell< 3 >:

Public Types
enum	LatticeSystem
	Enumeration of the 7 possible 3D Bravais lattice systems. More...

Public Member Functions
	UnitCell ()
	Constructor. More...

UnitCell< 3 > &	operator= (const UnitCell< 3 > &other)
	Assignment operator. More...

void	set (UnitCell< 3 >::LatticeSystem lattice)
	Set the lattice system, but not unit cell parameters. More...

void	set (UnitCell< 3 >::LatticeSystem lattice, FSArray< double, 6 > const &parameters)
	Set the unit cell state. More...

LatticeSystem	lattice () const
	Return lattice system enumeration value. More...

Public Member Functions inherited from Pscf::UnitCellBase< 3 >
	UnitCellBase ()
	Constructor. More...

	~UnitCellBase ()
	Destructor. More...

void	setParameters (FSArray< double, 6 > const &parameters)
	Set all the parameters of unit cell. More...

virtual double	ksq (IntVec< D > const &k) const
	Compute square magnitude of reciprocal lattice vector. More...

virtual double	dksq (IntVec< D > const &vec, int n) const
	Compute derivative of square wavevector w/respect to cell parameter. More...

int	nParameter () const
	Get the number of parameters in the unit cell. More...

FSArray< double, 6 >	parameters () const
	Get the parameters of this unit cell. More...

double	parameter (int i) const
	Get a single parameter of this unit cell. More...

const RealVec< D > &	rBasis (int i) const
	Get Bravais basis vector i, denoted by a_i. More...

const RealVec< D > &	kBasis (int i) const
	Get reciprocal basis vector i, denoted by b_i. More...

double	drBasis (int k, int i, int j) const
	Get component j of derivative of rBasis vector a_i w/respect to k. More...

double	dkBasis (int k, int i, int j) const
	Get component j of derivative of kBasis vector b_i w/respect to k. More...

double	drrBasis (int k, int i, int j) const
	Get derivative of dot product ai.aj with respect to parameter k. More...

double	dkkBasis (int k, int i, int j) const
	Get derivative of dot product bi.bj with respect to parameter k. More...

bool	isInitialized () const
	Has this unit cell been initialized? More...

Friends
template<int D>
std::istream &	operator>> (std::istream &, UnitCell< D > &)
	istream input extractor for a UnitCell<D>. More...

template<int D>
std::ostream &	operator<< (std::ostream &, UnitCell< D > const &)
	ostream output inserter for a UnitCell<D>. More...

template<class Archive , int D>
void	serialize (Archive &, UnitCell< D > &, const unsigned int)
	Serialize to/from an archive. More...

template<int D>
void	readUnitCellHeader (std::istream &, UnitCell< D > &)
	Read UnitCell<D> from a field file header (fortran PSCF format). More...

template<int D>
void	writeUnitCellHeader (std::ostream &, UnitCell< D > const &)
	Write UnitCell<D> to a field file header (fortran PSCF format). More...

Additional Inherited Members
Protected Member Functions inherited from Pscf::UnitCellBase< 3 >
void	setLattice ()
	Compute all private data, given latticeSystem and parameters. More...

Protected Attributes inherited from Pscf::UnitCellBase< 3 >
FArray< RealVec< D >, D >	rBasis_
	Array of Bravais lattice basis vectors. More...

FArray< RealVec< D >, D >	kBasis_
	Array of reciprocal lattice basis vectors. More...

FArray< FMatrix< double, D, D >, 6 >	drBasis_
	Array of derivatives of rBasis. More...

FArray< FMatrix< double, D, D >, 6 >	dkBasis_
	Array of derivatives of kBasis. More...

FArray< FMatrix< double, D, D >, 6 >	drrBasis_
	Array of derivatives of a_i.a_j. More...

FArray< FMatrix< double, D, D >, 6 >	dkkBasis_
	Array of derivatives of b_i.b_j. More...

FArray< double, 6 >	parameters_
	Parameters used to describe the unit cell. More...

int	nParameter_
	Number of parameters required to specify unit cell. More...

bool	isInitialized_
	Has this unit cell been fully initialized? More...

Detailed Description

3D crystal unit cell.

Definition at line 398 of file UnitCell.h.

Member Enumeration Documentation

◆ LatticeSystem

enum Pscf::UnitCell< 3 >::LatticeSystem

Enumeration of the 7 possible 3D Bravais lattice systems.

Allowed non-null values are: Cubic, Tetragonal, Orthorhombic, Monoclinic, Triclinic, Rhombohedral, and Hexagonal.

Definition at line 408 of file UnitCell.h.

Constructor & Destructor Documentation

◆ UnitCell()

Pscf::UnitCell< 3 >::UnitCell ( )

Constructor.

Definition at line 19 of file UnitCell3.cpp.

Member Function Documentation

◆ operator=()

UnitCell< 3 > & Pscf::UnitCell< 3 >::operator= ( const UnitCell< 3 > & other )

Assignment operator.

Parameters

other UnitCell<3> object to be cloned.

Definition at line 396 of file UnitCell3.cpp.

References Pscf::UnitCellBase< D >::nParameter_, Pscf::UnitCellBase< D >::parameters_, and UTIL_CHECK.

◆ set() [1/2]

void Pscf::UnitCell< 3 >::set ( UnitCell< 3 >::LatticeSystem lattice )

Set the lattice system, but not unit cell parameters.

Upon return, values of lattice and nParameter are set.

Parameters

lattice lattice system enumeration value

Definition at line 412 of file UnitCell3.cpp.

◆ set() [2/2]

void Pscf::UnitCell< 3 >::set	(	UnitCell< 3 >::LatticeSystem	lattice,
		FSArray< double, 6 > const &	parameters
	)

Set the unit cell state.

Parameters

lattice	lattice system enumeration value
parameters	array of unit cell parameters

Definition at line 422 of file UnitCell3.cpp.

◆ lattice()

LatticeSystem Pscf::UnitCell< 3 >::lattice ( ) const

inline

Return lattice system enumeration value.

This value is initialized to Null during construction.

Definition at line 446 of file UnitCell.h.

Friends And Related Function Documentation

◆ operator>>

template<int D>

std::istream & operator>>	(	std::istream &	in,
		UnitCell< D > &	cell
	)

friend

istream input extractor for a UnitCell<D>.

Parameters

in	input stream
cell	UnitCell<D> to be read

Returns: modified input stream

Definition at line 22 of file UnitCell.tpp.

◆ operator<<

template<int D>

std::ostream & operator<<	(	std::ostream &	out,
		UnitCell< D > const &	cell
	)

friend

ostream output inserter for a UnitCell<D>.

Parameters

out	output stream
cell	UnitCell<D> to be written

Returns: modified output stream

Definition at line 36 of file UnitCell.tpp.

◆ serialize

template<class Archive , int D>

void serialize	(	Archive &	ar,
		UnitCell< D > &	cell,
		const unsigned int	version
	)

friend

Serialize to/from an archive.

Parameters

ar	input or output archive
cell	UnitCell<D> object to be serialized
version	archive version id

Definition at line 50 of file UnitCell.tpp.

◆ readUnitCellHeader

template<int D>

void readUnitCellHeader	(	std::istream &	in,
		UnitCell< D > &	cell
	)

friend

Read UnitCell<D> from a field file header (fortran PSCF format).

If the unit cell has a non-null lattice system on entry, the value read from file must match this existing value, or this function throws an exception. If the lattice system is null on entry, the lattice system value is read from file. In either case, unit cell parameters (dimensions and angles) are updated using values read from file.

Parameters

in	input stream
cell	UnitCell<D> to be read

Definition at line 61 of file UnitCell.tpp.

◆ writeUnitCellHeader

template<int D>

void writeUnitCellHeader	(	std::ostream &	out,
		UnitCell< D > const &	cell
	)

friend

Write UnitCell<D> to a field file header (fortran PSCF format).

Parameters

out	output stream
cell	UnitCell<D> to be written

Definition at line 91 of file UnitCell.tpp.

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

Public Types

Public Member Functions

Friends

Additional Inherited Members

Detailed Description

Member Enumeration Documentation

◆ LatticeSystem

Constructor & Destructor Documentation

◆ UnitCell()

Member Function Documentation

◆ operator=()

◆ set() [1/2]

◆ set() [2/2]

◆ lattice()

Friends And Related Function Documentation

◆ operator>>

◆ operator<<

◆ serialize

◆ readUnitCellHeader

◆ writeUnitCellHeader