#include <SymBasisPermute.hh>

Inheritance diagram for CASM::SymBasisPermute:

Detailed Description

SymBasisPermute describes how a symmetry operation permutes atoms in a basis.

::SymOp transforms Cartesian coordinate (x) like: x' = R*x + T, where R is a point transformation matrix, and T a translation vector
SymBasisPermute transforms UnitCell (u) without basis like: Lu' = R*L*u + T u' = L.inv*R*L*u + L.inv*T, where L is the lattice, as a column vector matrix
For transforming basis sites, a lookup table is stored that maps UnitCellCoord(struc, b, UnitCell(0,0,0)) -> UnitCellCoord' which is used to set the sublat and is added to u' along with L.inv*T
L.inv*R*L is stored as SymBasisPermute::matrix()
The result of transforming (b,0,0,0) is stored in SymBasisPermute::data()[b]
So a UnitCellCoord, u, is transformed by a SymOp, op, like:
const SymBasisPermute &rep =

*op.get_basis_permute_rep(u.unit().basis_permutation_symrep_ID());

u.unitcell() = rep.matrix()*u.unitcell() +

rep.data()[u.sublattice()].unitcell(); u.sublattice() =

rep.data()[u.sublattice()].sublattice();

CASM::SymBasisPermute::SymBasisPermute
SymBasisPermute(SymOp const &_op, Lattice const &_lat, std::vector< UnitCellCoord > const &_ucc_permute)
Construct SymBasisPermute.
Definition: SymBasisPermute.cc:13
Additional translations, such as those in supercell factor group operations, may be stored in SymOp::integral_tau(). Those additional contributions can be included with:
- u.unitcell() += (prim.lattice().inv_lat_column_mat() * op.integral_tau()).cast<long>();

Definition at line 53 of file SymBasisPermute.hh.

Public Types
typedef Index	size_type

Public Member Functions
	SymBasisPermute (SymOp const &_op, Lattice const &_lat, std::vector< UnitCellCoord > const &_ucc_permute)
	Construct SymBasisPermute. More...

SymOpRepresentation *	copy () const override
	Return pointer to a copy of this SymBasisPermute. More...

size_type	size () const
	Return number of basis sites. More...

UnitCellCoord	operator[] (Index b) const
	Return UnitCellCoord that (b,0,0,0) transforms to. More...

UnitCellCoord	at (Index b) const
	Return UnitCellCoord that (b,0,0,0) transforms to. More...

SymBasisPermute const *	ucc_permutation () const override
	Get this from a SymOp. More...

const std::vector< UnitCellCoord > &	data () const
	Get underlying data (data()[b] is the result of transforming (b,0,0,0)) More...

const Eigen::Matrix3l &	matrix () const
	Get underlying integer transformation amtrix. More...

virtual double	character () const
	Calculates character of the representation (if well-defined) More...

virtual Permutation const *	permutation () const

virtual Eigen::MatrixXd const *	MatrixXd () const

std::unique_ptr< SymOpRepresentation >	inverse () const

SymOpRepresentation const &	representation (SymGroupRepID _rep_ID) const

Eigen::MatrixXd const *	get_matrix_rep (SymGroupRepID _rep_ID) const
	get pointer to matrix representation corresponding to rep_ID More...

Permutation const *	get_permutation_rep (SymGroupRepID _rep_ID) const
	get pointer to permutation representation corresponding to _rep_ID More...

SymBasisPermute const *	get_basis_permute_rep (SymGroupRepID _rep_ID) const
	get pointer to BasisPermute representation corresponding to _rep_ID More...

Array< Eigen::MatrixXd const * >	get_matrix_reps (Array< SymGroupRepID > _rep_IDs) const

void	set_rep (SymGroupRepID _rep_ID, const SymOpRepresentation &op_rep) const
	set representation for SymOp corresponding to _rep_ID More...

void	set_identifiers (const MasterSymGroup &new_group, SymGroupRepID new_rep_ID)
	Change m_master_group and determine op_index. More...

void	set_identifiers (const MasterSymGroup &new_group, SymGroupRepID new_rep_ID, Index new_op_index)
	Set m_master_group, _rep_ID, and op_index. More...

const MasterSymGroup &	master_group () const
	const access of head group More...

bool	has_valid_master () const
	check if this representation is registered with a MasterSymGroup More...

void	invalidate_index ()

Index	index () const

Index	master_group_index () const
	Index of this operation within the master_group. More...

SymGroupRepID	rep_ID () const

Index	ind_inverse () const

Index	ind_prod (const SymOpRepresentation &RHS) const

Protected Member Functions
virtual SymOpRepresentation *	inverse_impl () const

virtual void	_set_integral_tau ()

Protected Attributes
MasterSymGroup const *	m_master_group
	Pointer to the MasterSymGroup where prototype of this SymOp lives. More...

SymGroupRepID	m_rep_ID

Index	m_op_index
	Index into MasterSymGroup that specifies the operation. More...

Private Attributes
std::vector< UnitCellCoord >	m_ucc_permute

Eigen::Matrix3l	m_point_mat
	Transform fractional coordinates, integer version of SymOp::matrix() More...

Member Typedef Documentation

◆ size_type

typedef Index CASM::SymBasisPermute::size_type

Definition at line 63 of file SymBasisPermute.hh.

Constructor & Destructor Documentation

◆ SymBasisPermute()

CASM::SymBasisPermute::SymBasisPermute	(	SymOp const &	_op,
		Lattice const &	_lat,
		std::vector< UnitCellCoord > const &	_ucc_permute
	)

Construct SymBasisPermute.

Definition at line 13 of file SymBasisPermute.cc.

Member Function Documentation

◆ _set_integral_tau()

virtual void CASM::SymOpRepresentation::_set_integral_tau ( )

inlineprotectedvirtualinherited

Reimplemented in CASM::SymOp.

Definition at line 130 of file SymOpRepresentation.hh.

◆ at()

UnitCellCoord CASM::SymBasisPermute::at ( Index b ) const

inline

Return UnitCellCoord that (b,0,0,0) transforms to.

Definition at line 81 of file SymBasisPermute.hh.

◆ character()

virtual double CASM::SymOpRepresentation::character ( ) const

inlinevirtualinherited

Calculates character of the representation (if well-defined)

Reimplemented in CASM::SymPermutation, CASM::SymOp, and CASM::SymMatrixXd.

Definition at line 47 of file SymOpRepresentation.hh.

◆ copy()

SymOpRepresentation* CASM::SymBasisPermute::copy ( ) const

inlineoverridevirtual

Return pointer to a copy of this SymBasisPermute.

Implements CASM::SymOpRepresentation.

Definition at line 70 of file SymBasisPermute.hh.

◆ data()

const std::vector<UnitCellCoord>& CASM::SymBasisPermute::data ( ) const

inline

Get underlying data (data()[b] is the result of transforming (b,0,0,0))

Definition at line 87 of file SymBasisPermute.hh.

◆ get_basis_permute_rep()

SymBasisPermute const * CASM::SymOpRepresentation::get_basis_permute_rep ( SymGroupRepID _rep_ID ) const

inherited

get pointer to BasisPermute representation corresponding to _rep_ID

Definition at line 36 of file SymOpRepresentation.cc.

◆ get_matrix_rep()

Eigen::MatrixXd const * CASM::SymOpRepresentation::get_matrix_rep ( SymGroupRepID _rep_ID ) const

inherited

get pointer to matrix representation corresponding to rep_ID

Definition at line 28 of file SymOpRepresentation.cc.

◆ get_matrix_reps()

Array< Eigen::MatrixXd const * > CASM::SymOpRepresentation::get_matrix_reps ( Array< SymGroupRepID > _rep_IDs ) const

inherited

get array of pointers to matrix representations for representations corresponding to _rep_IDs

Definition at line 51 of file SymOpRepresentation.cc.

◆ get_permutation_rep()

Permutation const * CASM::SymOpRepresentation::get_permutation_rep ( SymGroupRepID _rep_ID ) const

inherited

get pointer to permutation representation corresponding to _rep_ID

Definition at line 43 of file SymOpRepresentation.cc.

◆ has_valid_master()

bool CASM::SymOpRepresentation::has_valid_master ( ) const

inlineinherited

check if this representation is registered with a MasterSymGroup

Definition at line 91 of file SymOpRepresentation.hh.

◆ ind_inverse()

Index CASM::SymOpRepresentation::ind_inverse ( ) const

inherited

Get the operation index of the inverse of this operation, using the master_group's multiplication table

Definition at line 101 of file SymOpRepresentation.cc.

◆ ind_prod()

Index CASM::SymOpRepresentation::ind_prod ( const SymOpRepresentation & RHS ) const

inherited

Get the operation index of operation that is the product of this operation and

Parameters

RHS,using the master_group's multiplication table

Definition at line 110 of file SymOpRepresentation.cc.

◆ index()

Index CASM::SymOpRepresentation::index ( ) const

inlineinherited

Index of this operation within the master_group (equivalent to master_group_index)

Definition at line 97 of file SymOpRepresentation.hh.

◆ invalidate_index()

void CASM::SymOpRepresentation::invalidate_index ( )

inlineinherited

Definition at line 93 of file SymOpRepresentation.hh.

◆ inverse()

std::unique_ptr< SymOpRepresentation > CASM::SymOpRepresentation::inverse ( ) const

inherited

Definition at line 12 of file SymOpRepresentation.cc.

◆ inverse_impl()

virtual SymOpRepresentation* CASM::SymOpRepresentation::inverse_impl ( ) const

inlineprotectedvirtualinherited

Reimplemented in CASM::SymPermutation.

Definition at line 124 of file SymOpRepresentation.hh.

◆ master_group()

const MasterSymGroup& CASM::SymOpRepresentation::master_group ( ) const

inlineinherited

const access of head group

Definition at line 85 of file SymOpRepresentation.hh.

◆ master_group_index()

Index CASM::SymOpRepresentation::master_group_index ( ) const

inlineinherited

Index of this operation within the master_group.

Definition at line 100 of file SymOpRepresentation.hh.

◆ matrix()

const Eigen::Matrix3l& CASM::SymBasisPermute::matrix ( ) const

inline

Get underlying integer transformation amtrix.

Definition at line 90 of file SymBasisPermute.hh.

◆ MatrixXd()

virtual Eigen::MatrixXd const* CASM::SymOpRepresentation::MatrixXd ( ) const

inlinevirtualinherited

Reimplemented in CASM::SymPermutation, and CASM::SymMatrixXd.

Definition at line 51 of file SymOpRepresentation.hh.

◆ operator[]()

UnitCellCoord CASM::SymBasisPermute::operator[] ( Index b ) const

inline

Return UnitCellCoord that (b,0,0,0) transforms to.

Definition at line 78 of file SymBasisPermute.hh.

◆ permutation()

virtual Permutation const* CASM::SymOpRepresentation::permutation ( ) const

inlinevirtualinherited

Reimplemented in CASM::SymPermutation.

Definition at line 49 of file SymOpRepresentation.hh.

◆ rep_ID()

SymGroupRepID CASM::SymOpRepresentation::rep_ID ( ) const

inlineinherited

ID of representation that this operation belongs to within the master_group

Definition at line 104 of file SymOpRepresentation.hh.

◆ representation()

SymOpRepresentation const & CASM::SymOpRepresentation::representation ( SymGroupRepID _rep_ID ) const

inherited

Definition at line 21 of file SymOpRepresentation.cc.

◆ set_identifiers() [1/2]

void CASM::SymOpRepresentation::set_identifiers	(	const MasterSymGroup &	new_group,
		SymGroupRepID	new_rep_ID
	)

inherited

Change m_master_group and determine op_index.

Definition at line 69 of file SymOpRepresentation.cc.

◆ set_identifiers() [2/2]

void CASM::SymOpRepresentation::set_identifiers	(	const MasterSymGroup &	new_group,
		SymGroupRepID	new_rep_ID,
		Index	new_op_index
	)

inherited

Set m_master_group, _rep_ID, and op_index.

Definition at line 89 of file SymOpRepresentation.cc.

◆ set_rep()

void CASM::SymOpRepresentation::set_rep	(	SymGroupRepID	_rep_ID,
		const SymOpRepresentation &	op_rep
	)		const

inherited

set representation for SymOp corresponding to _rep_ID

Definition at line 61 of file SymOpRepresentation.cc.

◆ size()

size_type CASM::SymBasisPermute::size ( ) const

inline

Return number of basis sites.

Definition at line 75 of file SymBasisPermute.hh.

◆ ucc_permutation()

SymBasisPermute const* CASM::SymBasisPermute::ucc_permutation ( ) const

inlineoverridevirtual

Get this from a SymOp.

Reimplemented from CASM::SymOpRepresentation.

Definition at line 84 of file SymBasisPermute.hh.

Member Data Documentation

◆ m_master_group

MasterSymGroup const* CASM::SymOpRepresentation::m_master_group

protectedinherited

Pointer to the MasterSymGroup where prototype of this SymOp lives.

Definition at line 133 of file SymOpRepresentation.hh.

◆ m_op_index

Index CASM::SymOpRepresentation::m_op_index

protectedinherited

Index into MasterSymGroup that specifies the operation.

Definition at line 140 of file SymOpRepresentation.hh.

◆ m_point_mat

Eigen::Matrix3l CASM::SymBasisPermute::m_point_mat

private

Transform fractional coordinates, integer version of SymOp::matrix()

Definition at line 60 of file SymBasisPermute.hh.

◆ m_rep_ID

SymGroupRepID CASM::SymOpRepresentation::m_rep_ID

protectedinherited

ID of this representation within the master_group. Default is uninitialized.

Definition at line 137 of file SymOpRepresentation.hh.

◆ m_ucc_permute

std::vector<UnitCellCoord> CASM::SymBasisPermute::m_ucc_permute

private

vector of UnitCellCoords, of length basis.size(). Site (b,0,0,0) goes to (b_new,i,j,k)==m_ucc_permute[b] after application of symmetry.

Definition at line 57 of file SymBasisPermute.hh.

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

/Users/bpuchala/Work/codes/CASMcode_v0.2.X_reference/include/casm/symmetry/SymBasisPermute.hh
/Users/bpuchala/Work/codes/CASMcode_v0.2.X_reference/src/casm/symmetry/SymBasisPermute.cc

Detailed Description

Public Types

Public Member Functions

Protected Member Functions

Protected Attributes

Private Attributes

Member Typedef Documentation

◆ size_type

Constructor & Destructor Documentation

◆ SymBasisPermute()

Member Function Documentation

◆ _set_integral_tau()

◆ at()

◆ character()

◆ copy()

◆ data()

◆ get_basis_permute_rep()

◆ get_matrix_rep()

◆ get_matrix_reps()

◆ get_permutation_rep()

◆ has_valid_master()

◆ ind_inverse()

◆ ind_prod()

◆ index()

◆ invalidate_index()

◆ inverse()

◆ inverse_impl()

◆ master_group()

◆ master_group_index()

◆ matrix()

◆ MatrixXd()

◆ operator[]()

◆ permutation()

◆ rep_ID()

◆ representation()

◆ set_identifiers() [1/2]

◆ set_identifiers() [2/2]

◆ set_rep()

◆ size()

◆ ucc_permutation()

Member Data Documentation

◆ m_master_group

◆ m_op_index

◆ m_point_mat

◆ m_rep_ID

◆ m_ucc_permute