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MPQC
3.0.0-alpha
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A SOBasis object describes the transformation from an atomic orbital basis to a symmetry orbital basis. More...
#include <chemistry/qc/basis/sobasis.h>
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. 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 ishell) const |
| Return the SOTransform object for the given shell. | |
| void | print (std::ostream &o=ExEnv::out0()) const |
 Public Member Functions inherited from sc::RefCount | |
| size_t | identifier () const |
| Return the unique identifier for this object that can be compared for different objects of different types. More... | |
| int | lock_ptr () const |
| Lock this object. | |
| int | unlock_ptr () const |
| Unlock this object. | |
| void | use_locks (bool inVal) |
| start and stop using locks on this object | |
| refcount_t | nreference () const |
| Return the reference count. | |
| refcount_t | reference () |
| Increment the reference count and return the new count. | |
| refcount_t | dereference () |
| Decrement the reference count and return the new count. | |
| int | managed () const |
| void | unmanage () |
| Turn off the reference counting mechanism for this object. More... | |
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_ |
Additional Inherited Members | |
| Protected Member Functions inherited from sc::RefCount | |
| RefCount (const RefCount &) | |
| RefCount & | operator= (const RefCount &) |
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.
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