MPQC::GaussianBasis_Atomic_impl Class Reference

GaussianBasis_Atomic_impl implements a class interface for atomic gaussian basis set data. More...

#include <MPQC_GaussianBasis_Atomic_Impl.hh>

List of all members.

Public Member Functions

 GaussianBasis_Atomic_impl (struct MPQC_GaussianBasis_Atomic__object *s)
void _ctor ()
void _dtor ()
void initialize (void *scbasis, int32_t atomnum) throw ()
 user defined non-static method.
::std::string get_name () throw ()
 Get the canonical basis set name.
int64_t get_n_basis () throw ()
 Get the number of basis functions.
int64_t get_n_shell () throw ()
 Get the number of shells.
int64_t get_max_angular_momentum () throw ()
 Get the max angular momentum for any shell on the atom.
::Chemistry::QC::GaussianBasis::AngularType get_angular_type () throw ()
 Get the angular type for the atom.
::Chemistry::QC::GaussianBasis::Shell get_shell (int64_t shellnum) throw ()
 Get a gaussian shell.
void print_atomic () throw ()
 Print the atomic basis data.

Static Public Member Functions

static void _load ()


Detailed Description

GaussianBasis_Atomic_impl implements a class interface for atomic gaussian basis set data.

This is an implementation of a SIDL interface. The stub code is generated by the Babel tool. Do not make modifications outside of splicer blocks, as these will be lost. This is a server implementation for a Babel class, the Babel client code is provided by the cca-chem-generic package.


Member Function Documentation

::std::string MPQC::GaussianBasis_Atomic_impl::get_name (  )  throw ()

Get the canonical basis set name.

Returns:
Canonical basis set name.

int64_t MPQC::GaussianBasis_Atomic_impl::get_n_basis (  )  throw ()

Get the number of basis functions.

Returns:
Number of basis functions.

int64_t MPQC::GaussianBasis_Atomic_impl::get_n_shell (  )  throw ()

Get the number of shells.

Returns:
Number of shells.

int64_t MPQC::GaussianBasis_Atomic_impl::get_max_angular_momentum (  )  throw ()

Get the max angular momentum for any shell on the atom.

Returns:
Max angular momentum value.

::Chemistry::QC::GaussianBasis::AngularType MPQC::GaussianBasis_Atomic_impl::get_angular_type (  )  throw ()

Get the angular type for the atom.

Returns:
enum AngularType {CARTESIAN,SPHERICAL,MIXED}

::Chemistry::QC::GaussianBasis::Shell MPQC::GaussianBasis_Atomic_impl::get_shell ( int64_t  shellnum  )  throw ()

Get a gaussian shell.

Parameters:
shellnum Shell number to return.
Returns:
Shell.


The documentation for this class was generated from the following file:
Generated at Mon Dec 3 23:23:46 2007 for MPQC 2.3.1 using the documentation package Doxygen 1.5.2.