#include <sobasis.h>
Inheritance diagram for sc::SOBasis:
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_ |
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.