MPQC 2.3.1

MPQC::GaussianBasis_Molecular_impl Class Reference

Symbol "MPQC.GaussianBasis_Molecular" (version 0.2) More...

#include <MPQC_GaussianBasis_Molecular_Impl.hh>

List of all members.

Public Member Functions

 GaussianBasis_Molecular_impl (struct MPQC_GaussianBasis_Molecular__object *s)
void _ctor ()
void _dtor ()
void initialize (void *scbasis, const ::std::string &label) throw ()
 user defined non-static method.
void * sc_gbs_pointer () throw ()
 user defined non-static method.
::std::string get_label () throw ()
 Get the user specified 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 contraction in the basis set.
::Chemistry::QC::GaussianBasis::AngularType get_angular_type () throw ()
 Get the angular type.
::Chemistry::QC::GaussianBasis::Atomic get_atomic (int64_t atomnum) throw ()
 Get an atomic basis set.
::Chemistry::Molecule get_molecule () throw ()
 Get the molecule.
void print_molecular () throw ()
 Print the molecular basis data.

Static Public Member Functions

static void _load ()

Detailed Description

Symbol "MPQC.GaussianBasis_Molecular" (version 0.2)

GaussianBasis_Molecular_impl implements a class interface for molecular 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

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

Get the angular type.

Returns:
enum AngularType {CARTESIAN,SPHERICAL,MIXED}
::Chemistry::QC::GaussianBasis::Atomic MPQC::GaussianBasis_Molecular_impl::get_atomic ( int64_t  atomnum) throw ()

Get an atomic basis set.

Parameters:
atomnumAtom number.
Returns:
Atomic basis set.
::std::string MPQC::GaussianBasis_Molecular_impl::get_label ( ) throw ()

Get the user specified name.

Returns:
User specified name.
int64_t MPQC::GaussianBasis_Molecular_impl::get_max_angular_momentum ( ) throw ()

Get the max angular momentum for any contraction in the basis set.

Returns:
Max angular momentum value.
::Chemistry::Molecule MPQC::GaussianBasis_Molecular_impl::get_molecule ( ) throw ()

Get the molecule.

Returns:
The molecule.
int64_t MPQC::GaussianBasis_Molecular_impl::get_n_basis ( ) throw ()

Get the number of basis functions.

Returns:
Number of basis functions.
int64_t MPQC::GaussianBasis_Molecular_impl::get_n_shell ( ) throw ()

Get the number of shells.

Returns:
Number of shells.

The documentation for this class was generated from the following file:

Generated at Wed Feb 9 2011 21:08:42 for MPQC 2.3.1 using the documentation package Doxygen 1.7.3.