#include <sobasis.h>
Inheritance diagram for SOBasis
Public Methods | |
| SOBasis (const Ref< GaussianBasisSet > &, const Ref< Integral > &) | |
| Create an SOBasis object given a GaussianBasisSet and Integral objects. | |
| ~SOBasis () | |
| 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. More... | |
| 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::out()) 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_ |
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Normally, SO shell numbering starts at zero within each irrep. This returns an offset to make SO shell numbers unique within the shell. |