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| SOBasis (const Ref< GaussianBasisSet > &, const Ref< Integral > &) |
| Create an SOBasis object given a GaussianBasisSet and Integral objects.
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int | nshell () const |
| Return the number of shells.
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int | nirrep () const |
| Return the number of irreps.
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int | ncomponent (int iirrep) const |
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int | nfunction_in_irrep (int irrep) const |
| Return the number of functions in the given irrep.
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int | function_offset_for_irrep (int irrep) const |
| Return the offset for the first function of the given irrep.
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int | nfunction (int ishell) const |
| Return the number of functions in the given shell.
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int | naofunction (int ishell) const |
| Return the number of functions in the AO shell that make up the given SO shell.
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int | nfunction (int ishell, int iirrep) const |
| Returns the number of functions in the shell in a given irrep.
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int | max_nfunction_in_shell () const |
| Returns the maximum number of functions in a shell (summed over all irreps)
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int | function_offset_within_shell (int ishell, int iirrep) const |
| Normally, SO shell numbering starts at zero within each irrep. More...
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int | function (int ishell) |
| Convert the SO shell number to the overall number of the first function within that shell.
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int | irrep (int ishell, int ifunc) const |
| Convert SO shell and function number within shell to irrep.
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int | function_within_irrep (int ishell, int ifunc) const |
| Convert SO shell and function number to number within irrep.
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const SOTransform & | trans (int ishell) const |
| Return the SOTransform object for the given shell.
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void | print (std::ostream &o=ExEnv::out0()) const |
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size_t | identifier () const |
| Return the unique identifier for this object that can be compared for different objects of different types. More...
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int | lock_ptr () const |
| Lock this object.
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int | unlock_ptr () const |
| Unlock this object.
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void | use_locks (bool inVal) |
| start and stop using locks on this object
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refcount_t | nreference () const |
| Return the reference count.
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refcount_t | reference () |
| Increment the reference count and return the new count.
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refcount_t | dereference () |
| Decrement the reference count and return the new count.
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int | managed () const |
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void | unmanage () |
| Turn off the reference counting mechanism for this object. More...
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A SOBasis object describes the transformation from an atomic orbital basis to a symmetry orbital basis.
The cental concept here is "SO shell". An SO shell is defined as a collection of symmetry-adapted basis functions that arise from one set of AO shells related by symmetry (an AO shell orbit). Thus the number of SO shells = the number of symmetry-unique AO shells, and each SO shell contains basis functions of potentially several symmetries.