MPQC::GaussianBasis_Shell_impl Class Reference

GaussianBasis_Shell_impl implements a class interface for gaussian shell data. More...

#include <MPQC_GaussianBasis_Shell_Impl.hh>

List of all members.

Public Member Functions

 GaussianBasis_Shell_impl (struct MPQC_GaussianBasis_Shell__object *s)
void _ctor ()
void _dtor ()
void initialize (void *scshell) throw ()
 user defined non-static method.
int64_t get_n_contraction () throw ()
 Get the number of contractions in the shell.
int64_t get_n_primitive () throw ()
 Get the number of primitives in the shell.
double get_contraction_coef (int64_t connum, int64_t expnum) throw ()
 Get the coefficient for an unnormalized primitive in a contraction.
double get_exponent (int64_t expnum) throw ()
 Get the exponent for a primitive.
int64_t get_angular_momentum (int64_t connum) throw ()
 Get the angular momentum for a single contraction.
int64_t get_max_angular_momentum () throw ()
 Get the max angular momentum of any contraction in the shell.
::Chemistry::QC::GaussianBasis::AngularType get_contraction_angular_type (int64_t connum) throw ()
 Get the angular type for a single contraction.
::Chemistry::QC::GaussianBasis::AngularType get_angular_type () throw ()
 Get the angular type for the shell.
void print_shell () throw ()
 Print the shell data.

Static Public Member Functions

static void _load ()


Detailed Description

GaussianBasis_Shell_impl implements a class interface for gaussian shell 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

int64_t MPQC::GaussianBasis_Shell_impl::get_n_contraction (  )  throw ()

Get the number of contractions in the shell.

Returns:
Number of contractions.

int64_t MPQC::GaussianBasis_Shell_impl::get_n_primitive (  )  throw ()

Get the number of primitives in the shell.

Returns:
Number of primitives.

double MPQC::GaussianBasis_Shell_impl::get_contraction_coef ( int64_t  connum,
int64_t  expnum 
) throw ()

Get the coefficient for an unnormalized primitive in a contraction.

Parameters:
connum Contraction number.
expnum Primitive number.
Returns:
The contraction coefficient.

double MPQC::GaussianBasis_Shell_impl::get_exponent ( int64_t  expnum  )  throw ()

Get the exponent for a primitive.

Parameters:
expnum The primitive number.
Returns:
The exponent.

int64_t MPQC::GaussianBasis_Shell_impl::get_angular_momentum ( int64_t  connum  )  throw ()

Get the angular momentum for a single contraction.

Parameters:
connum Contraction number.
Returns:
Angular momentum value.

int64_t MPQC::GaussianBasis_Shell_impl::get_max_angular_momentum (  )  throw ()

Get the max angular momentum of any contraction in the shell.

Returns:
Maximum angular momentum value.

::Chemistry::QC::GaussianBasis::AngularType MPQC::GaussianBasis_Shell_impl::get_contraction_angular_type ( int64_t  connum  )  throw ()

Get the angular type for a single contraction.

Parameters:
connum Contraction number.
Returns:
enum AngularType {CARTESIAN,SPHERICAL,MIXED}

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

Get the angular type for the shell.

Returns:
enum AngularType {CARTESIAN,SPHERICAL,MIXED}


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.