sc_SOBasis - Man Page

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

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Info

Thu Jan 19 2023 Version 2.3.1 MPQC