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

#include <corrtab.h>

Public Member Functions

 CorrelationTable ()
 
 CorrelationTable (const std::shared_ptr< PointGroup > &group, const std::shared_ptr< PointGroup > &subgroup)
 Create a correlation table for the two groups. More...
 
 ~CorrelationTable ()
 
std::shared_ptr< PointGroupgroup () const
 Returns the higher order point group. More...
 
std::shared_ptr< PointGroupsubgroup () const
 Returns the lower order point group. More...
 
int initialize_table (const std::shared_ptr< PointGroup > &group, const std::shared_ptr< PointGroup > &subgroup)
 
const char * error (int errcod)
 Converts error codes from initialize_table into a text string. More...
 
int n () const
 Returns the number of irreps in the high order group. More...
 
int subn () const
 Returns the number of irreps in the subgroup. More...
 
int degen (int igamma) const
 Returns the degeneracy of the irrep. More...
 
int subdegen (int igamma) const
 Returns the degeneracy of the subgroup irrep. More...
 
int ngamma (int igamma) const
 Returns the number of irreps in the low order group that an irrep. More...
 
int gamma (int igamma, int i) const
 

Private Member Functions

void clear ()
 

Private Attributes

std::shared_ptr< PointGroupgroup_
 
std::shared_ptr< PointGroupsubgroup_
 
int n_
 
int subn_
 
int * ngamma_
 
int ** gamma_
 

Detailed Description

The CorrelationTable class provides a correlation table between two point groups.

Constructor & Destructor Documentation

CorrelationTable::CorrelationTable ( )
CorrelationTable::CorrelationTable ( const std::shared_ptr< PointGroup > &  group,
const std::shared_ptr< PointGroup > &  subgroup 
)

Create a correlation table for the two groups.

CorrelationTable::~CorrelationTable ( )

Member Function Documentation

void CorrelationTable::clear ( )
private
int CorrelationTable::degen ( int  igamma) const

Returns the degeneracy of the irrep.

const char * CorrelationTable::error ( int  errcod)

Converts error codes from initialize_table into a text string.

int psi::CorrelationTable::gamma ( int  igamma,
int  i 
) const
inline

Returns the irreps in the low order group that an irrep from the high order group can be reduced to.

std::shared_ptr<PointGroup> psi::CorrelationTable::group ( ) const
inline

Returns the higher order point group.

int CorrelationTable::initialize_table ( const std::shared_ptr< PointGroup > &  group,
const std::shared_ptr< PointGroup > &  subgroup 
)

Initalize the correlation table. Returns 0 for success and nonzero for failure. This will fail if the subgroup is not really a subgroup of group.

int psi::CorrelationTable::n ( ) const
inline

Returns the number of irreps in the high order group.

int psi::CorrelationTable::ngamma ( int  igamma) const
inline

Returns the number of irreps in the low order group that an irrep.

int CorrelationTable::subdegen ( int  igamma) const

Returns the degeneracy of the subgroup irrep.

std::shared_ptr<PointGroup> psi::CorrelationTable::subgroup ( ) const
inline

Returns the lower order point group.

int psi::CorrelationTable::subn ( ) const
inline

Returns the number of irreps in the subgroup.

Member Data Documentation

int** psi::CorrelationTable::gamma_
private
std::shared_ptr<PointGroup> psi::CorrelationTable::group_
private
int psi::CorrelationTable::n_
private
int* psi::CorrelationTable::ngamma_
private
std::shared_ptr<PointGroup> psi::CorrelationTable::subgroup_
private
int psi::CorrelationTable::subn_
private

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