MPQC::GaussianBasis_Atomic_impl Class Reference

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

#include <MPQC_GaussianBasis_Atomic_Impl.hh>

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. More...
int64_t	get_n_basis () throw ()
	Get the number of basis functions. More...
int64_t	get_n_shell () throw ()
	Get the number of shells. More...
int64_t	get_max_angular_momentum () throw ()
	Get the max angular momentum for any shell on the atom. More...
::Chemistry::QC::GaussianBasis::AngularType	get_angular_type () throw ()
	Get the angular type for the atom. More...
::Chemistry::QC::GaussianBasis::Shell	get_shell (int64_t shellnum) throw ()
	Get a gaussian shell. More...
void	print_atomic () throw ()
	Print the atomic basis data.

Static Public Member Functions
static void	_load ()

Detailed Description

Symbol "MPQC.GaussianBasis_Atomic" (version 0.2)

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

get_angular_type()

::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}

get_max_angular_momentum()

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.

get_n_basis()

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

Get the number of basis functions.

Returns

Number of basis functions.

get_n_shell()

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

Get the number of shells.

Returns

Number of shells.

get_name()

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

Get the canonical basis set name.

Returns

Canonical basis set name.

get_shell()

::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.

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

• MPQC_GaussianBasis_Atomic_Impl.hh