Psi4
Public Member Functions | Protected Member Functions | Protected Attributes | List of all members
psi::SOBasisSet Class Reference

#include <sobasis.h>

Public Member Functions

 SOBasisSet (const std::shared_ptr< BasisSet > &, const std::shared_ptr< IntegralFactory > &)
 Create an SOBasis object given a BasisSet and Integral objects. More...
 
 SOBasisSet (const std::shared_ptr< BasisSet > &, const IntegralFactory *)
 
 ~SOBasisSet ()
 
std::shared_ptr< BasisSetbasis () const
 
int nshell () const
 Return the number of shells. More...
 
int nirrep () const
 Return the number of irreps. More...
 
int ncomponent (int iirrep) const
 
int nfunction_in_irrep (int irrep) const
 Return the number of functions in the given irrep. More...
 
int function_offset_for_irrep (int irrep) const
 Return the offset for the first function of the given irrep. More...
 
int nfunction (int ishell) const
 Return the number of functions in the given shell. More...
 
int am (int ishell) const
 Return tehe angular momentum of the unique shell. More...
 
int naofunction (int ishell) const
 
int nfunction (int ishell, int iirrep) const
 Returns the number of functions in the shell in a given irrep. More...
 
int max_nfunction_in_shell () const
 
int * function_offset_within_shell (int shell) const
 
int function_offset_within_shell (int ishell, int iirrep) const
 
int function (int ishell)
 
int irrep (int ishell, int ifunc) const
 Convert SO shell and function number within shell to irrep. More...
 
int irrep (int ifunc) const
 Convert SO shell and function number within shell to irrep. More...
 
int function_within_irrep (int ishell, int ifunc) const
 Convert SO shell and function number to number within irrep. More...
 
int function_within_irrep (int ifunc) const
 Convert SO shell and function number to number within irrep. More...
 
const SOTransformsotrans (int i) const
 Return the SOTransform object for the given shell. More...
 
const AOTransformaotrans (int i) const
 Return the AOTransform object for the given shell. More...
 
const std::shared_ptr< PetiteListpetite_list () const
 
Dimension dimension () const
 Returns the dimension for each irrep. More...
 
int get_so_sorted_shell (const int &i)
 Returns the value of the sorted shell list. More...
 
std::vector< int > get_so_sorted_list ()
 Returns the vector of sorted shell list. More...
 
void print (std::string OutFileRMR="outfile") const
 

Protected Member Functions

void init ()
 Handles initializing SOBasis. More...
 

Protected Attributes

std::shared_ptr< BasisSetbasis_
 
const IntegralFactoryintegral_
 
std::shared_ptr< PetiteListpetite_
 
int nshell_
 
int nirrep_
 
int * ncomp_
 
int ** nfunc_
 
int * naofunc_
 
int ** funcoff_
 
int * nfunc_in_irrep_
 
int * func_
 
int * irrep_
 
int * func_within_irrep_
 
int * ushell_am_
 
SOTransformsotrans_
 
AOTransformaotrans_
 
std::vector< int > sorted_so_shell_list_
 vector of so shells numbers sorted in acending AM order. More...
 

Detailed Description

An SOBasis object describes the transformation from an atomic orbital basis to a symmetry orbital basis.

Constructor & Destructor Documentation

SOBasisSet::SOBasisSet ( const std::shared_ptr< BasisSet > &  basis,
const std::shared_ptr< IntegralFactory > &  integral 
)

Create an SOBasis object given a BasisSet and Integral objects.

SOBasisSet::SOBasisSet ( const std::shared_ptr< BasisSet > &  basis,
const IntegralFactory integral 
)
SOBasisSet::~SOBasisSet ( )

Member Function Documentation

int psi::SOBasisSet::am ( int  ishell) const
inline

Return tehe angular momentum of the unique shell.

const AOTransform& psi::SOBasisSet::aotrans ( int  i) const
inline

Return the AOTransform object for the given shell.

std::shared_ptr< BasisSet > SOBasisSet::basis ( ) const
Dimension SOBasisSet::dimension ( ) const

Returns the dimension for each irrep.

int psi::SOBasisSet::function ( int  ishell)
inline

Convert the SO shell number to the overall number of the first function within that shell.

int psi::SOBasisSet::function_offset_for_irrep ( int  irrep) const
inline

Return the offset for the first function of the given irrep.

int* psi::SOBasisSet::function_offset_within_shell ( int  shell) const
inline
int psi::SOBasisSet::function_offset_within_shell ( int  ishell,
int  iirrep 
) const
inline

Normally, SO shell numbering starts at zero within each irrep. This returns an offset to make SO shell numbers unique within the shell.

int psi::SOBasisSet::function_within_irrep ( int  ishell,
int  ifunc 
) const
inline

Convert SO shell and function number to number within irrep.

int psi::SOBasisSet::function_within_irrep ( int  ifunc) const
inline

Convert SO shell and function number to number within irrep.

std::vector<int> psi::SOBasisSet::get_so_sorted_list ( )
inline

Returns the vector of sorted shell list.

int psi::SOBasisSet::get_so_sorted_shell ( const int &  i)
inline

Returns the value of the sorted shell list.

void SOBasisSet::init ( )
protected

Handles initializing SOBasis.

int psi::SOBasisSet::irrep ( int  ishell,
int  ifunc 
) const
inline

Convert SO shell and function number within shell to irrep.

int psi::SOBasisSet::irrep ( int  ifunc) const
inline

Convert SO shell and function number within shell to irrep.

int SOBasisSet::max_nfunction_in_shell ( ) const

Returns the maximum number of functions in a shell (summed over all irreps)

int psi::SOBasisSet::naofunction ( int  ishell) const
inline

Return the number of functions in the AO shell that make up the given SO shell.

int psi::SOBasisSet::ncomponent ( int  iirrep) const
inline
int SOBasisSet::nfunction ( int  ishell) const

Return the number of functions in the given shell.

int psi::SOBasisSet::nfunction ( int  ishell,
int  iirrep 
) const
inline

Returns the number of functions in the shell in a given irrep.

int psi::SOBasisSet::nfunction_in_irrep ( int  irrep) const
inline

Return the number of functions in the given irrep.

int psi::SOBasisSet::nirrep ( void  ) const
inline

Return the number of irreps.

int psi::SOBasisSet::nshell ( ) const
inline

Return the number of shells.

const std::shared_ptr< PetiteList > SOBasisSet::petite_list ( ) const

Return the PetiteList object used in creating this SOBasis. NOTE: There's a chance that this PetiteList is not the one you want. This petite list is specifically useful to the OneBodySOInt and TwoBodySOInt.

void SOBasisSet::print ( std::string  OutFileRMR = "outfile") const
const SOTransform& psi::SOBasisSet::sotrans ( int  i) const
inline

Return the SOTransform object for the given shell.

Member Data Documentation

AOTransform* psi::SOBasisSet::aotrans_
protected
std::shared_ptr<BasisSet> psi::SOBasisSet::basis_
protected
int* psi::SOBasisSet::func_
protected
int* psi::SOBasisSet::func_within_irrep_
protected
int** psi::SOBasisSet::funcoff_
protected
const IntegralFactory* psi::SOBasisSet::integral_
protected
int* psi::SOBasisSet::irrep_
protected
int* psi::SOBasisSet::naofunc_
protected
int* psi::SOBasisSet::ncomp_
protected
int** psi::SOBasisSet::nfunc_
protected
int* psi::SOBasisSet::nfunc_in_irrep_
protected
int psi::SOBasisSet::nirrep_
protected
int psi::SOBasisSet::nshell_
protected
std::shared_ptr<PetiteList> psi::SOBasisSet::petite_
protected
std::vector< int > psi::SOBasisSet::sorted_so_shell_list_
protected

vector of so shells numbers sorted in acending AM order.

SOTransform* psi::SOBasisSet::sotrans_
protected
int* psi::SOBasisSet::ushell_am_
protected

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