PointGroup Class Reference

#include <pointgroup.h>

Public Types
typedef madness::Vector< double, 3 >	coordT

Public Member Functions
	PointGroup (const PointGroup &other)
	Copy constructor.
	PointGroup (const std::string name)
	Constructs point group by name (D2h and subgroups only).
virtual	~PointGroup ()
	Destructor.
coordT	apply (int op, const coordT &r) const
	Applies group operator number op (0,1,...,order-1) to point.
int	cart_ir (int axis) const
	Returns the irrep of the Cartesian axis (0, 1, 2 = x, y, z).
int	ctable (int ir, int op) const
const std::string &	get_ir_name (int ir) const
const std::string &	get_name () const
const std::string &	get_op_name (int op) const
int	get_order () const
coordT	ircell () const
	Returns irreducible cell.
int	irmul (int ir1, int ir2) const
	Returns irreducible representation corresponding to product.
PointGroup &	operator= (const PointGroup &other)
	Assignment.

Static Public Member Functions
static coordT	apply (const std::string &op, const coordT &r)
	Applies named operator (e, c2z, c2y, c2x, sxy, sxz, syz, i) to point.
static bool	test ()

Private Attributes
int	c [8][8]
	Character table.
std::string	irs [8]
	Names of the irreps.
std::string	name
	group name
std::string	ops [8]
	Names of the operators.
int	order
	group order

Member Typedef Documentation

coordT

typedef madness::Vector<double,3> PointGroup::coordT

Constructor & Destructor Documentation

PointGroup() [1/2]

PointGroup::PointGroup ( const std::string name )

inline

Constructs point group by name (D2h and subgroups only).

References c, irs, name, ops, and order.

Referenced by PointGroup(), operator=(), and test().

PointGroup() [2/2]

PointGroup::PointGroup ( const PointGroup & other )

inline

Copy constructor.

References PointGroup().

~PointGroup()

virtual PointGroup::~PointGroup ( )

inlinevirtual

Destructor.

Member Function Documentation

apply() [1/2]

coordT PointGroup::apply ( const std::string & op, const coordT & r )

inlinestatic

Applies named operator (e, c2z, c2y, c2x, sxy, sxz, syz, i) to point.

References op(), and q().

apply() [2/2]

coordT PointGroup::apply ( int op, const coordT & r ) const

inline

Applies group operator number op (0,1,...,order-1) to point.

References apply(), op(), and ops.

Referenced by apply(), cart_ir(), and ircell().

cart_ir()

int PointGroup::cart_ir ( int axis ) const

inline

Returns the irrep of the Cartesian axis (0, 1, 2 = x, y, z).

References apply(), axis, c, op(), order, and sum.

ctable()

int PointGroup::ctable ( int ir, int op ) const

inline

References c, and op().

get_ir_name()

const std::string & PointGroup::get_ir_name ( int ir ) const

inline

References irs.

get_name()

const std::string & PointGroup::get_name ( ) const

inline

References name.

get_op_name()

const std::string & PointGroup::get_op_name ( int op ) const

inline

References op(), and ops.

get_order()

int PointGroup::get_order ( ) const

inline

References order.

ircell()

coordT PointGroup::ircell ( ) const

inline

Returns irreducible cell.

The irreducible cell is defined by considering the cube -1<x<1, -1<y<1, -1<z<1. Use symmetry operations to map negative coordinates onto positive coordinates if possible. This leads to the unique cell for D2h being the cube 0<x<1, 0<y<1, 0<z<1.

If a coordinate in the cell is positive, it means that the irreducible cell has positive values of that coordinate.

References apply(), op(), order, and q().

irmul()

int PointGroup::irmul ( int ir1, int ir2 ) const

inline

Returns irreducible representation corresponding to product.

operator=()

PointGroup & PointGroup::operator= ( const PointGroup & other )

inline

Assignment.

References PointGroup(), c, irs, name, op(), ops, and order.

test()

bool PointGroup::test ( )

inlinestatic

References PointGroup().

Referenced by main().

Member Data Documentation

c

int PointGroup::c[8][8]

private

Character table.

Referenced by PointGroup(), cart_ir(), ctable(), and operator=().

irs

std::string PointGroup::irs[8]

private

Names of the irreps.

Referenced by PointGroup(), get_ir_name(), and operator=().

name

std::string PointGroup::name

private

group name

Referenced by PointGroup(), get_name(), and operator=().

ops

std::string PointGroup::ops[8]

private

Names of the operators.

Referenced by PointGroup(), apply(), get_op_name(), and operator=().

order

int PointGroup::order

private

group order

Referenced by PointGroup(), cart_ir(), get_order(), ircell(), and operator=().

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

• pointgroup.h