sc::sobasis(3)
NAME
sc::SOBasis - A SOBasis object describes the transformation from an
atomic orbital basis to a symmetry orbital basis.
SYNOPSIS
#include <sobasis.h> Inherits sc::RefCount. Public Member Functions SOBasis (const Ref< GaussianBasisSet > &, const Ref< Integral > &) Create an SOBasis object given a GaussianBasisSet and Integral objects. int nshell () const Return the number of shells. int nirrep () const Return the number of irreps. int ncomponent (int iirrep) const int nfunction_in_irrep (int irrep) const Return the number of functions in the given irrep. int function_offset_for_irrep (int irrep) const Return the offset for the first function of the given irrep. int nfunction (int ishell) const Return the number of functions in the given shell. int naofunction (int ishell) const Return the number of functions in the AO shell that make up the given SO shell. int nfunction (int ishell, int iirrep) const Returns the number of functions in the shell in a given irrep. int max_nfunction_in_shell () const Returns the maximum number of functions in a shell (summed over all irreps). int function_offset_within_shell (int ishell, int iirrep) const Normally, SO shell numbering starts at zero within each irrep. int function (int ishell) Convert the SO shell number to the overall number of the first function within that shell. int irrep (int ishell, int ifunc) const Convert SO shell and function number within shell to irrep. int function_within_irrep (int ishell, int ifunc) const Convert SO shell and function number to number within irrep. const SOTransform & trans (int i) const Return the SOTransform object for the given shell. void print (std::ostream &o=ExEnv::out0()) const Protected Attributes Ref< GaussianBasisSet > basis_ int nshell_ int nirrep_ int * ncomp_ int ** nfunc_ int * naofunc_ int ** funcoff_ int * nfunc_in_irrep_ int * func_ int * irrep_ int * func_within_irrep_ SOTransform * trans_
Detailed Description
A SOBasis object describes the transformation from an atomic orbital
basis to a symmetry orbital basis.
Member Function Documentation
- int sc::SOBasis::naofunction (int ishell) const [inline]
- Return the number of functions in the AO shell that make up the given
SO shell. - int sc::SOBasis::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 sc::SOBasis::function (int ishell) [inline]
- Convert the SO shell number to the overall number of the first function within that shell.
Author
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