MPQC::GaussianBasis_Shell_impl Class Reference

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

#include <MPQC_GaussianBasis_Shell_Impl.hh>

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. More...
int64_t	get_n_primitive () throw ()
	Get the number of primitives in the shell. More...
double	get_contraction_coef (int64_t connum, int64_t expnum) throw ()
	Get the coefficient for an unnormalized primitive in a contraction. More...
double	get_exponent (int64_t expnum) throw ()
	Get the exponent for a primitive. More...
int64_t	get_angular_momentum (int64_t connum) throw ()
	Get the angular momentum for a single contraction. More...
int64_t	get_max_angular_momentum () throw ()
	Get the max angular momentum of any contraction in the shell. More...
::Chemistry::QC::GaussianBasis::AngularType	get_contraction_angular_type (int64_t connum) throw ()
	Get the angular type for a single contraction. More...
::Chemistry::QC::GaussianBasis::AngularType	get_angular_type () throw ()
	Get the angular type for the shell. More...
void	print_shell () throw ()
	Print the shell data.

Static Public Member Functions
static void	_load ()

Detailed Description

Symbol "MPQC.GaussianBasis_Shell" (version 0.2)

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

get_angular_momentum()

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.

get_angular_type()

::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}

get_contraction_angular_type()

::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}

get_contraction_coef()

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.

get_exponent()

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.

get_max_angular_momentum()

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.

get_n_contraction()

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

Get the number of contractions in the shell.

Returns

Number of contractions.

get_n_primitive()

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

Get the number of primitives in the shell.

Returns

Number of primitives.

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

• MPQC_GaussianBasis_Shell_Impl.hh