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>

List of all members.

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(...).
ShellRotationoperator= (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.


Member Function Documentation

void sc::ShellRotation::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 sc::ShellRotation::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.


The documentation for this class was generated from the following file:
Generated at Mon Dec 3 23:23:49 2007 for MPQC 2.3.1 using the documentation package Doxygen 1.5.2.