GSP
Quick Navigator

Search Site

Unix VPS
A - Starter
B - Basic
C - Preferred
D - Commercial
MPS - Dedicated
Previous VPSs
* Sign Up! *

Support
Contact Us
Online Help
Handbooks
Domain Status
Man Pages

FAQ
Virtual Servers
Pricing
Billing
Technical

Network
Facilities
Connectivity
Topology Map

Miscellaneous
Server Agreement
Year 2038
Credits
 

USA Flag

 

 

Man Pages


Manual Reference Pages  -  SC_SOBASIS (3)

NAME

sc::SOBasis - A SOBasis object describes the transformation from an atomic orbital basis to a symmetry orbital basis.

CONTENTS

Synopsis

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

    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

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 (int ishell) [inline]

Convert the SO shell number to the overall number of the first function within that shell.

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.

int sc::SOBasis::naofunction (int ishell) const [inline]

Return the number of functions in the AO shell that make up the given SO shell.

Author

Generated automatically by Doxygen for MPQC from the source code.

Search for    or go to Top of page |  Section 3 |  Main Index


Version 2.3.1 SC::SOBASIS (3) Sun Apr 3 2016

Powered by GSP Visit the GSP FreeBSD Man Page Interface.
Output converted with manServer 1.07.