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 ()

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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.

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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: atomnum  Atom 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.

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

• MPQC_GaussianBasis_Molecular_Impl.hh

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