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

#include <MPQC_GaussianBasis_Molecular_Impl.hh>

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. 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 contraction in the basis set. More...

::Chemistry::QC::GaussianBasis::AngularType	get_angular_type () throw ()
	Get the angular type. More...

::Chemistry::QC::GaussianBasis::Atomic	get_atomic (int64_t atomnum) throw ()
	Get an atomic basis set. More...

::Chemistry::Molecule	get_molecule () throw ()
	Get the molecule. More...

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

◆ get_angular_type()

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

Get the angular type.

Returns: enum AngularType {CARTESIAN,SPHERICAL,MIXED}

◆ get_atomic()

::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.

◆ get_label()

::std::string MPQC::GaussianBasis_Molecular_impl::get_label	(	)
throw	(
	)

Get the user specified name.

Returns: User specified name.

◆ get_max_angular_momentum()

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.

◆ get_molecule()

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

Get the molecule.

Returns: The molecule.

◆ get_n_basis()

int64_t MPQC::GaussianBasis_Molecular_impl::get_n_basis	(	)
throw	(
	)

Get the number of basis functions.

Returns: Number of basis functions.

◆ get_n_shell()

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:

MPQC_GaussianBasis_Molecular_Impl.hh

Public Member Functions

Static Public Member Functions