Base class template for a crystallographic unit cell. More...

#include <UnitCellBase.h>

Inheritance diagram for Pscf::UnitCellBase< D >:

Public Member Functions
	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...

Protected Member Functions
void	setLattice ()
	Compute all private data, given latticeSystem and parameters. More...

Protected Attributes
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

template<int D>
class Pscf::UnitCellBase< D >

Base class template for a crystallographic unit cell.

Definition at line 29 of file UnitCellBase.h.

Constructor & Destructor Documentation

◆ UnitCellBase()

template<int D>

Pscf::UnitCellBase< D >::UnitCellBase

Constructor.

Definition at line 322 of file UnitCellBase.h.

◆ ~UnitCellBase()

template<int D>

Pscf::UnitCellBase< D >::~UnitCellBase

Destructor.

Definition at line 331 of file UnitCellBase.h.

Member Function Documentation

◆ setParameters()

template<int D>

void Pscf::UnitCellBase< D >::setParameters ( FSArray< double, 6 > const & parameters )

Set all the parameters of unit cell.

The lattice system must already be set to a non-null value.

Parameters

parameters array of unit cell parameters

Definition at line 338 of file UnitCellBase.h.

References Util::FSArray< Data, Capacity >::size(), and UTIL_CHECK.

◆ ksq()

template<int D>

double Pscf::UnitCellBase< D >::ksq ( IntVec< D > const & k ) const

virtual

Compute square magnitude of reciprocal lattice vector.

Parameters

k	vector of components of a reciprocal lattice vector

Definition at line 352 of file UnitCellBase.h.

References Pscf::Vec< D, T >::multiply().

Referenced by Pscf::Pspg::WaveList< D >::computeMinimumImages().

◆ dksq()

template<int D>

double Pscf::UnitCellBase< D >::dksq	(	IntVec< D > const &	vec,
		int	n
	)		const

virtual

Compute derivative of square wavevector w/respect to cell parameter.

This function computes and returns a derivative with respect to unit cell parameter number n of the square of a reciprocal lattice vector with integer coefficients given by the elements of vec.

Parameters

vec	vector of components of a reciprocal lattice vector
n	index of a unit cell parameter

Definition at line 371 of file UnitCellBase.h.

◆ nParameter()

template<int D>

int Pscf::UnitCellBase< D >::nParameter

inline

Get the number of parameters in the unit cell.

Definition at line 243 of file UnitCellBase.h.

Referenced by Pscf::Pspg::WaveList< D >::allocate(), Pscf::Pspg::WaveList< D >::computedKSq(), Pscf::Pspg::WaveList< D >::computeMinimumImages(), Pscf::Pspc::FieldIo< D >::readFieldHeader(), Pscf::Pspg::FieldIo< D >::readFieldHeader(), Pscf::Pspg::Block< D >::setupUnitCell(), Pscf::Pspg::Mixture< D >::setupUnitCell(), and Pscf::Pspg::Polymer< D >::setupUnitCell().

◆ parameters()

template<int D>

FSArray< double, 6 > Pscf::UnitCellBase< D >::parameters

inline

Get the parameters of this unit cell.

Definition at line 251 of file UnitCellBase.h.

References Util::FSArray< Data, Capacity >::append().

◆ parameter()

template<int D>

double Pscf::UnitCellBase< D >::parameter ( int i ) const

inline

Get a single parameter of this unit cell.

Parameters

i	array index of the desired parameter

Definition at line 265 of file UnitCellBase.h.

◆ rBasis()

template<int D>

const RealVec< D > & Pscf::UnitCellBase< D >::rBasis ( int i ) const

inline

Get Bravais basis vector i, denoted by a_i.

Parameters

i	array index of the desired Bravais basis vector

Definition at line 273 of file UnitCellBase.h.

◆ kBasis()

template<int D>

const RealVec< D > & Pscf::UnitCellBase< D >::kBasis ( int i ) const

inline

Get reciprocal basis vector i, denoted by b_i.

Parameters

i	array index of the desired reciprocal basis vector

Definition at line 281 of file UnitCellBase.h.

◆ drBasis()

template<int D>

double Pscf::UnitCellBase< D >::drBasis	(	int	k,
		int	i,
		int	j
	)		const

inline

Get component j of derivative of rBasis vector a_i w/respect to k.

Parameters

k	index of cell parameter
i	index of the desired basis vector a_i
j	index of a Cartesian component of a_i

Definition at line 289 of file UnitCellBase.h.

◆ dkBasis()

template<int D>

double Pscf::UnitCellBase< D >::dkBasis	(	int	k,
		int	i,
		int	j
	)		const

inline

Get component j of derivative of kBasis vector b_i w/respect to k.

Parameters

k	index of cell parameter
i	array index of the desired reciprocal basis vector b_i
j	index of a Cartesian component of b_i

Definition at line 297 of file UnitCellBase.h.

◆ drrBasis()

template<int D>

double Pscf::UnitCellBase< D >::drrBasis	(	int	k,
		int	i,
		int	j
	)		const

inline

Get derivative of dot product ai.aj with respect to parameter k.

Parameters

k	index of cell parameter
i	array index of 1st Bravais basis vector a_i
j	array index of 2nd Bravais basis vector a_i

Definition at line 313 of file UnitCellBase.h.

◆ dkkBasis()

template<int D>

double Pscf::UnitCellBase< D >::dkkBasis	(	int	k,
		int	i,
		int	j
	)		const

inline

Get derivative of dot product bi.bj with respect to parameter k.

Parameters

k	index of cell parameter
i	array index of 1st reciprocal basis vector b_i
j	array index of 2nd reciprocal basis vector b_i

Definition at line 305 of file UnitCellBase.h.

Referenced by Pscf::Pspg::WaveList< D >::computedKSq().

◆ isInitialized()

template<int D>

bool Pscf::UnitCellBase< D >::isInitialized ( ) const

inline

Has this unit cell been initialized?

Definition at line 141 of file UnitCellBase.h.

References Pscf::UnitCellBase< D >::isInitialized_.

Referenced by Pscf::Pspg::WaveList< D >::computedKSq(), Pscf::Pspg::WaveList< D >::computeMinimumImages(), Pscf::Pspc::FieldIo< D >::readFieldHeader(), and Pscf::Pspg::FieldIo< D >::readFieldHeader().

◆ setLattice()

template<int D>

void Pscf::UnitCellBase< D >::setLattice

protected

Compute all private data, given latticeSystem and parameters.

Calls initializeToZero, setBasis, computeDerivatives internally.

Definition at line 460 of file UnitCellBase.h.

Member Data Documentation

◆ rBasis_

template<int D>

FArray<RealVec<D>, D> Pscf::UnitCellBase< D >::rBasis_

protected

Array of Bravais lattice basis vectors.

Definition at line 149 of file UnitCellBase.h.

template<int D>

bool Pscf::UnitCellBase< D >::isInitialized_

protected

Has this unit cell been fully initialized?

Definition at line 203 of file UnitCellBase.h.

Referenced by Pscf::UnitCellBase< D >::isInitialized().

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

UnitCellBase.h

Public Member Functions

Protected Member Functions

Protected Attributes

Detailed Description

Constructor & Destructor Documentation

◆ UnitCellBase()

◆ ~UnitCellBase()

Member Function Documentation

◆ setParameters()

◆ ksq()

◆ dksq()

◆ nParameter()

◆ parameters()

◆ parameter()

◆ rBasis()

◆ kBasis()

◆ drBasis()

◆ dkBasis()

◆ drrBasis()

◆ dkkBasis()

◆ isInitialized()

◆ setLattice()

Member Data Documentation

◆ rBasis_

◆ kBasis_

◆ drBasis_

◆ dkBasis_

◆ drrBasis_

◆ dkkBasis_

◆ parameters_

◆ nParameter_

◆ isInitialized_