#include <pointgroup.h>

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

typedef madness::Vector < double, 3 >	coordT

typedef madness::Vector < double, 3 >	coordT

Public Member Functions
	PointGroup (const std::string name)
	Constructs point group by name (D2h and subgroups only) More...

	PointGroup (const PointGroup &other)
	Copy constructor. More...

PointGroup &	operator= (const PointGroup &other)
	Assignment. More...

virtual	~PointGroup ()
	Destructor. More...

int	irmul (int ir1, int ir2) const
	Returns irreducible representation corresponding to product. More...

coordT	apply (int op, const coordT &r) const
	Applies group operator number op (0,1,...,order-1) to point. More...

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

coordT	ircell () const
	Returns irreducible cell. More...

const std::string &	get_name () const

int	get_order () const

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

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

int	ctable (int ir, int op) const

	PointGroup (const std::string name)
	Constructs point group by name (D2h and subgroups only) More...

	PointGroup (const PointGroup &other)
	Copy constructor. More...

PointGroup &	operator= (const PointGroup &other)
	Assignment. More...

virtual	~PointGroup ()
	Destructor. More...

int	irmul (int ir1, int ir2) const
	Returns irreducible representation corresponding to product. More...

coordT	apply (int op, const coordT &r) const
	Applies group operator number op (0,1,...,order-1) to point. More...

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

coordT	ircell () const
	Returns irreducible cell. More...

const std::string &	get_name () const

int	get_order () const

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

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

int	ctable (int ir, int op) const

	PointGroup (const std::string name)
	Constructs point group by name (D2h and subgroups only) More...

	PointGroup (const PointGroup &other)
	Copy constructor. More...

PointGroup &	operator= (const PointGroup &other)
	Assignment. More...

virtual	~PointGroup ()
	Destructor. More...

int	irmul (int ir1, int ir2) const
	Returns irreducible representation corresponding to product. More...

coordT	apply (int op, const coordT &r) const
	Applies group operator number op (0,1,...,order-1) to point. More...

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

coordT	ircell () const
	Returns irreducible cell. More...

const std::string &	get_name () const

int	get_order () const

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

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

int	ctable (int ir, int op) const

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. More...

static bool	test ()

static coordT	apply (const std::string &op, const coordT &r)
	Applies named operator (e, c2z, c2y, c2x, sxy, sxz, syz, i) to point. More...

static bool	test ()

static coordT	apply (const std::string &op, const coordT &r)
	Applies named operator (e, c2z, c2y, c2x, sxy, sxz, syz, i) to point. More...

static bool	test ()

Member Typedef Documentation

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

Constructor & Destructor Documentation

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

inline

Constructs point group by name (D2h and subgroups only)

Referenced by test().

PointGroup::PointGroup ( const PointGroup & other )

inline

Copy constructor.

virtual PointGroup::~PointGroup ( )

inlinevirtual

Destructor.

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

inline

Constructs point group by name (D2h and subgroups only)

PointGroup::PointGroup ( const PointGroup & other )

inline

Copy constructor.

virtual PointGroup::~PointGroup ( )

inlinevirtual

Destructor.

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

inline

Constructs point group by name (D2h and subgroups only)

PointGroup::PointGroup ( const PointGroup & other )

inline

Copy constructor.

virtual PointGroup::~PointGroup ( )

inlinevirtual

Destructor.

Member Function Documentation

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

inline

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

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

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

inline

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

References apply().

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

inline

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

References apply().

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

inlinestatic

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

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

inlinestatic

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

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

inlinestatic

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

int PointGroup::cart_ir ( int axis ) const

inline

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

References apply(), op(), and mpfr::sum().

int PointGroup::cart_ir ( int axis ) const

inline

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

References apply(), op(), and mpfr::sum().

Referenced by operator<<().

int PointGroup::cart_ir ( int axis ) const

inline

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

References apply(), op(), and mpfr::sum().

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

inline

References op().

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

inline

References op().

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

inline

References op().

Referenced by operator<<().

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

inline

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

inline

Referenced by operator<<().

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

inline

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

inline

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

inline

Referenced by operator<<().

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

inline

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

inline

References op().

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

inline

References op().

Referenced by operator<<().

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

inline

References op().

int PointGroup::get_order ( ) const

inline

int PointGroup::get_order ( ) const

inline

Referenced by operator<<().

int PointGroup::get_order ( ) const

inline

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(), mpfr::min(), and op().

Referenced by operator<<().

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(), mpfr::min(), and op().

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(), mpfr::min(), and op().

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

inline

Returns irreducible representation corresponding to product.

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

inline

Returns irreducible representation corresponding to product.

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

inline

Returns irreducible representation corresponding to product.

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

inline

Assignment.

References op().

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

inline

Assignment.

References op().

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

inline

Assignment.

References op().

static bool PointGroup::test ( )

inlinestatic

References PointGroup().

static bool PointGroup::test ( )

inlinestatic

References PointGroup().

static bool PointGroup::test ( )

inlinestatic

References PointGroup().

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

DFcode/pointgroup.h

Public Types

Public Member Functions

Static Public Member Functions

Member Typedef Documentation

Constructor & Destructor Documentation

Member Function Documentation