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

#include <MPQC_IntegralEvaluatorFactory_Impl.hh>

Public Member Functions
	IntegralEvaluatorFactory_impl (struct MPQC_IntegralEvaluatorFactory__object *s)

void	_ctor ()

void	_dtor ()

void	setServices (::gov::cca::Services services) throw ( ::gov::cca::CCAException )
	Starts up a component presence in the calling framework. More...

void	set_molecular (::Chemistry::QC::GaussianBasis::Molecular molbasis) throw ()
	Set the molecular basis. More...

::Chemistry::QC::GaussianBasis::Molecular	get_molecular () throw ()
	Get the molecular basis. More...

void	set_molecule (::Chemistry::Molecule mol) throw ()
	Set the molecule. More...

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

void	set_integral_package (const ::std::string &label) throw ()
	Set the integral package. More...

::Chemistry::QC::GaussianBasis::IntegralEvaluator2	get_integral_evaluator2 (const ::std::string &label, int64_t max_deriv, ::Chemistry::QC::GaussianBasis::Molecular bs1, ::Chemistry::QC::GaussianBasis::Molecular bs2) throw ()
	Get a 2-center integral evaluator. More...

::Chemistry::QC::GaussianBasis::IntegralEvaluator2	get_nuclear_evaluator (int64_t max_deriv, ::Chemistry::QC::GaussianBasis::Molecular bs1, ::Chemistry::QC::GaussianBasis::Molecular bs2, ::Chemistry::QC::GaussianBasis::DerivCenters dc) throw ()
	Get a nuclear repulsion specialized 2-center integral evaluator. More...

::Chemistry::QC::GaussianBasis::IntegralEvaluator2	get_hcore_evaluator (int64_t max_deriv, ::Chemistry::QC::GaussianBasis::Molecular bs1, ::Chemistry::QC::GaussianBasis::Molecular bs2, ::Chemistry::QC::GaussianBasis::DerivCenters dc) throw ()
	Get a hcore specialized 2-center integral evaluator. More...

::Chemistry::QC::GaussianBasis::IntegralEvaluator3	get_integral_evaluator3 (const ::std::string &label, int64_t max_deriv, ::Chemistry::QC::GaussianBasis::Molecular bs1, ::Chemistry::QC::GaussianBasis::Molecular bs2, ::Chemistry::QC::GaussianBasis::Molecular bs3) throw ()
	Get a 3-center integral evaluator. More...

::Chemistry::QC::GaussianBasis::IntegralEvaluator4	get_integral_evaluator4 (const ::std::string &label, int64_t max_deriv, ::Chemistry::QC::GaussianBasis::Molecular bs1, ::Chemistry::QC::GaussianBasis::Molecular bs2, ::Chemistry::QC::GaussianBasis::Molecular bs3, ::Chemistry::QC::GaussianBasis::Molecular bs4) throw ()
	Get a 4-center integral evaluator. More...

::Chemistry::QC::GaussianBasis::ContractionTransform	get_contraction_transform () throw ()
	Get the contraction transform. More...

Static Public Member Functions
static void	_load ()

Detailed Description

Symbol "MPQC.IntegralEvaluatorFactory" (version 0.2)

IntegralEvaluatorFactory_impl implements a component interface for supplying molecular integral evaluators.

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.

For use directly in a framework, the parameter port recognizes the following parameters:

package

Integral package, either cints or intv3. The default is intv3.

These parameters must be set by the client class (IntegralCCA within SC) for embedded use.

Member Function Documentation

◆ get_contraction_transform()

::Chemistry::QC::GaussianBasis::ContractionTransform MPQC::IntegralEvaluatorFactory_impl::get_contraction_transform	(	)
throw	(
	)

Get the contraction transform.

Returns: The contraction transform

◆ get_hcore_evaluator()

::Chemistry::QC::GaussianBasis::IntegralEvaluator2 MPQC::IntegralEvaluatorFactory_impl::get_hcore_evaluator	(	int64_t	max_deriv,
		::Chemistry::QC::GaussianBasis::Molecular	bs1,
		::Chemistry::QC::GaussianBasis::Molecular	bs2,
		::Chemistry::QC::GaussianBasis::DerivCenters	dc
	)
throw	(
	)

Get a hcore specialized 2-center integral evaluator.

Returns derivative integrals taken with respect to DerivCenters.

Parameters

max_deriv	Maximum derivative that will be computed
bs1	Molecular basis set on center 1
bs2	Molecular basis set on center 2

Returns: hcore repulsion integral evaluator

◆ get_integral_evaluator2()

::Chemistry::QC::GaussianBasis::IntegralEvaluator2 MPQC::IntegralEvaluatorFactory_impl::get_integral_evaluator2	(	const ::std::string &	label,
		int64_t	max_deriv,
		::Chemistry::QC::GaussianBasis::Molecular	bs1,
		::Chemistry::QC::GaussianBasis::Molecular	bs2
	)
throw	(
	)

Get a 2-center integral evaluator.

Parameters

label	String specifying integral type
max_deriv	Maximum derivative that will be computed
bs1	Molecular basis set on center 1
bs2	Molecular basis set on center 2

Returns: 2-center integral evaluator

◆ get_integral_evaluator3()

::Chemistry::QC::GaussianBasis::IntegralEvaluator3 MPQC::IntegralEvaluatorFactory_impl::get_integral_evaluator3	(	const ::std::string &	label,
		int64_t	max_deriv,
		::Chemistry::QC::GaussianBasis::Molecular	bs1,
		::Chemistry::QC::GaussianBasis::Molecular	bs2,
		::Chemistry::QC::GaussianBasis::Molecular	bs3
	)
throw	(
	)

Get a 3-center integral evaluator.

Parameters

label	String specifying integral type
max_deriv	Maximum derivative that will be computed
bs1	Molecular basis set on center 1
bs2	Molecular basis set on center 2
bs3	Molecular basis set on center 3

Returns: 3-center integral evaluator

◆ get_integral_evaluator4()

::Chemistry::QC::GaussianBasis::IntegralEvaluator4 MPQC::IntegralEvaluatorFactory_impl::get_integral_evaluator4	(	const ::std::string &	label,
		int64_t	max_deriv,
		::Chemistry::QC::GaussianBasis::Molecular	bs1,
		::Chemistry::QC::GaussianBasis::Molecular	bs2,
		::Chemistry::QC::GaussianBasis::Molecular	bs3,
		::Chemistry::QC::GaussianBasis::Molecular	bs4
	)
throw	(
	)

Get a 4-center integral evaluator.

Parameters

label	String defining integral type
max_deriv	Maximum derivative that will be computed
bs1	Molecular basis set on center 1
bs2	Molecular basis set on center 2
bs3	Molecular basis set on center 3
bs4	Molecular basis set on center 4

Returns: 4-center integral evaluator

◆ get_molecular()

::Chemistry::QC::GaussianBasis::Molecular MPQC::IntegralEvaluatorFactory_impl::get_molecular	(	)
throw	(
	)

Get the molecular basis.

Returns: The molecular basis

◆ get_molecule()

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

Get the molecule.

Returns: The molecule

◆ get_nuclear_evaluator()

::Chemistry::QC::GaussianBasis::IntegralEvaluator2 MPQC::IntegralEvaluatorFactory_impl::get_nuclear_evaluator	(	int64_t	max_deriv,
		::Chemistry::QC::GaussianBasis::Molecular	bs1,
		::Chemistry::QC::GaussianBasis::Molecular	bs2,
		::Chemistry::QC::GaussianBasis::DerivCenters	dc
	)
throw	(
	)

Get a nuclear repulsion specialized 2-center integral evaluator.

Returns derivative integrals taken with respect to DerivCenters.

Parameters

max_deriv	Maximum derivative that will be computed
bs1	Molecular basis set on center 1
bs2	Molecular basis set on center 2

Returns: nuclear repulsion integral evaluator

◆ set_integral_package()

void MPQC::IntegralEvaluatorFactory_impl::set_integral_package	(	const ::std::string &	label	)
throw	(
	)

Set the integral package.

Parameters

The	integral package

◆ set_molecular()

void MPQC::IntegralEvaluatorFactory_impl::set_molecular	(	::Chemistry::QC::GaussianBasis::Molecular	molbasis	)
throw	(
	)

Set the molecular basis.

Parameters

molbasis The molecular basis

◆ set_molecule()

void MPQC::IntegralEvaluatorFactory_impl::set_molecule	(	::Chemistry::Molecule	mol	)
throw	(
	)

Set the molecule.

Parameters

The molecule

◆ setServices()

void MPQC::IntegralEvaluatorFactory_impl::setServices	(	::gov::cca::Services	services	)
throw	(	::gov::cca::CCAException
	)

Starts up a component presence in the calling framework.

Parameters

Svc	the component instance's handle on the framework world. Contracts concerning Svc and setServices:

The component interaction with the CCA framework and Ports begins on the call to setServices by the framework.

This function is called exactly once for each instance created by the framework.

The argument Svc will never be nil/null.

Those uses ports which are automatically connected by the framework (so-called service-ports) may be obtained via getPort during setServices.

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

MPQC_IntegralEvaluatorFactory_Impl.hh

Public Member Functions

Static Public Member Functions

Detailed Description

Member Function Documentation

◆ get_contraction_transform()

◆ get_hcore_evaluator()

◆ get_integral_evaluator2()

◆ get_integral_evaluator3()

◆ get_integral_evaluator4()

◆ get_molecular()

◆ get_molecule()

◆ get_nuclear_evaluator()

◆ set_integral_package()

◆ set_molecular()

◆ set_molecule()

◆ setServices()