sc::ShellRotation Class Reference

Compute the transformation matrices that maps a set of Cartesian functions to another set of Cartesian functions in a rotated coordinate system. More...

#include <shellrot.h>

Public Member Functions
void	init (int a, SymmetryOperation &, const Ref< Integral > &)
	Initialize the ShellRotation for Cartesian functions, given the angular momentum, a symmetry operation, and an Integral object.
void	init_pure (int a, SymmetryOperation &, const Ref< Integral > &)
	Initialize the ShellRotation for solid harmonic functions, given the angular momentum, a symmetry operation, and an Integral object.
	ShellRotation (int n)
	Initialize this ShellRotation to hold a n by n transformation.
	ShellRotation (const ShellRotation &)
	Initialize this from another ShellRotation.
	ShellRotation (int a, SymmetryOperation &, const Ref< Integral > &, int pure=0)
	Initialize using init(...) or, if pure is nonzero, init_pure(...).
ShellRotation &	operator= (const ShellRotation &)
	Assign this to another shell rotation.
int	am () const
	Return the angular momentum.
int	dim () const
	Return the number of functions in a shell.
double &	operator() (int i, int j)
	Return an element of the transform matrix.
double *	operator[] (int i)
	Return a row of the transform matrix.
ShellRotation	operate (const ShellRotation &rot) const
	Returns the result of rot*this.
ShellRotation	transform (const ShellRotation &rot) const
	Returns the result of rot*this*transpose(rot).
double	trace () const
	Return the trace of the transformation.
void	print () const
	Print the object to ExEnv::out0().

Detailed Description

Compute the transformation matrices that maps a set of Cartesian functions to another set of Cartesian functions in a rotated coordinate system.

Constructor & Destructor Documentation

ShellRotation() [1/3]

sc::ShellRotation::ShellRotation

(

int

n

)

Initialize this ShellRotation to hold a n by n transformation.

Referenced by operate(), operator=(), ShellRotation(), ShellRotation(), and transform().

ShellRotation() [2/3]

sc::ShellRotation::ShellRotation

(

const ShellRotation &

)

Initialize this from another ShellRotation.

References ShellRotation().

ShellRotation() [3/3]

sc::ShellRotation::ShellRotation	(	int	a,
		SymmetryOperation &	,
		const Ref< Integral > &	,
		int	pure = 0 )

Initialize using init(...) or, if pure is nonzero, init_pure(...).

References ShellRotation().

Member Function Documentation

operate()

ShellRotation sc::ShellRotation::operate

(

const ShellRotation &

rot

)

const

Returns the result of rot*this.

References ShellRotation().

operator=()

ShellRotation & sc::ShellRotation::operator=

(

const ShellRotation &

)

Assign this to another shell rotation.

References ShellRotation().

transform()

ShellRotation sc::ShellRotation::transform

(

const ShellRotation &

rot

)

const

Returns the result of rot*this*transpose(rot).

References ShellRotation().

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

• shellrot.h