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sc::SOBasis(3) MPQC 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 Public Member Functions inherited from sc::RefCount 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. int managed () const Return 1 if the object is managed. Otherwise return 0. Public Member Functions inherited from sc::Identity Identifier identifier () Return the Identifier for this argument. 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 &) Detailed Description A SOBasis object describes the transformation from an atomic orbital basis to a symmetry orbital basis. Member Function Documentation 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. Author Generated automatically by Doxygen for MPQC from the source code. Version 2.3.1 Tue May 13 2025 sc::SOBasis(3)
NAME | SYNOPSIS | Detailed Description | Member Function Documentation | Author
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