MPQC::GaussianBasis_Molecular_impl Class Reference

GaussianBasis_Molecular_impl implements a class interface for molecular gaussian basis set data. 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

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

::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_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.

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::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:
atomnum Atom number.
Returns:
Atomic basis set.

::Chemistry::Molecule MPQC::GaussianBasis_Molecular_impl::get_molecule (  )  throw ()

Get the molecule.

Returns:
The molecule.


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.