Psi4
Public Member Functions | Private Member Functions | Private Attributes | List of all members
psi::ShellRotation Class Reference

#include <shellrotation.h>

Public Member Functions

 ShellRotation (int n)
 Initialize this ShellRotation to hold a n by n transformation. More...
 
 ShellRotation (const ShellRotation &)
 Initialize this from another ShellRotation. More...
 
 ShellRotation (int a, SymmetryOperation &, const IntegralFactory *, int pure=0)
 Initialize using init(...) or, if pure is nonzero, init_pure(...). More...
 
virtual ~ShellRotation ()
 
ShellRotationoperator= (const ShellRotation &)
 Assign this to another shell rotation. More...
 
void init (int a, SymmetryOperation &, const IntegralFactory *)
 
void init_pure (int a, SymmetryOperation &, const IntegralFactory *)
 
int am () const
 Return the angular momentum. More...
 
int dim () const
 Return the number of functions in a shell. More...
 
double & operator() (int i, int j)
 Return an element of the transform matrix. More...
 
double * operator[] (int i)
 Return a row of the transform matrix. More...
 
ShellRotation operate (const ShellRotation &rot) const
 Returns the result of rot*this. More...
 
ShellRotation transform (const ShellRotation &rot) const
 Returns the result of rot*this*transpose(rot). More...
 
double trace () const
 Return the trace of the transformation. More...
 
void print () const
 Print the object. More...
 

Private Member Functions

void done ()
 

Private Attributes

int n_
 
int am_
 
double ** r_
 

Constructor & Destructor Documentation

ShellRotation::ShellRotation ( int  n)

Initialize this ShellRotation to hold a n by n transformation.

ShellRotation::ShellRotation ( const ShellRotation other)

Initialize this from another ShellRotation.

ShellRotation::ShellRotation ( int  a,
SymmetryOperation so,
const IntegralFactory ints,
int  pure = 0 
)

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

ShellRotation::~ShellRotation ( )
virtual

Member Function Documentation

int psi::ShellRotation::am ( ) const
inline

Return the angular momentum.

int psi::ShellRotation::dim ( ) const
inline

Return the number of functions in a shell.

void ShellRotation::done ( )
private
void ShellRotation::init ( int  a,
SymmetryOperation so,
const IntegralFactory ints 
)

Initialize the ShellRotation for Cartesian functions, given the angular momentum, a symmetry operation, and an IntegralFactory object.

void ShellRotation::init_pure ( int  a,
SymmetryOperation so,
const IntegralFactory ints 
)

Initialize the ShellRotation for solid harmonic function, given the angular momentum, a symmetry operation, and an IntegralFactory object.

ShellRotation ShellRotation::operate ( const ShellRotation rot) const

Returns the result of rot*this.

double& psi::ShellRotation::operator() ( int  i,
int  j 
)
inline

Return an element of the transform matrix.

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

Assign this to another shell rotation.

double* psi::ShellRotation::operator[] ( int  i)
inline

Return a row of the transform matrix.

void ShellRotation::print ( void  ) const

Print the object.

double ShellRotation::trace ( ) const

Return the trace of the transformation.

ShellRotation ShellRotation::transform ( const ShellRotation rot) const

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

Member Data Documentation

int psi::ShellRotation::am_
private
int psi::ShellRotation::n_
private
double** psi::ShellRotation::r_
private

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