MPQC::IntegralEvaluator4_impl Class Reference

Symbol "MPQC.IntegralEvaluator4" (version 0.2). More...

#include <MPQC_IntegralEvaluator4_Impl.hh>

List of all members.

Public Member Functions
	IntegralEvaluator4_impl (struct MPQC_IntegralEvaluator4__object *s)
void	_ctor ()
void	_dtor ()
void	set_integral_package (const ::std::string &label) throw ()
	user defined non-static method.
void	initialize (::Chemistry::QC::GaussianBasis::Molecular bs1,::Chemistry::QC::GaussianBasis::Molecular bs2,::Chemistry::QC::GaussianBasis::Molecular bs3,::Chemistry::QC::GaussianBasis::Molecular bs4, const ::std::string &label, int64_t max_deriv) throw ()
	Initialize the evaluator.
void *	get_buffer () throw ()
	Get the buffer pointer.
void	compute (int64_t shellnum1, int64_t shellnum2, int64_t shellnum3, int64_t shellnum4, int64_t deriv_level,::Chemistry::QC::GaussianBasis::DerivCenters deriv_ctr) throw ()
	Compute a shell quartet of integrals.
::sidl::array< double >	compute_array (int64_t shellnum1, int64_t shellnum2, int64_t shellnum3, int64_t shellnum4, int64_t deriv_level,::Chemistry::QC::GaussianBasis::DerivCenters deriv_ctr) throw ()
	Compute a shell quartet of integrals and return as a borrowed sidl array.
Static Public Member Functions
static void	_load ()

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Detailed Description

Symbol "MPQC.IntegralEvaluator4" (version 0.2).

IntegralEvaluator4_impl implements a class interface for supplying 4-center molecular integrals.

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

void MPQC::IntegralEvaluator4_impl::compute	(	int64_t	shellnum1,
		int64_t	shellnum2,
		int64_t	shellnum3,
		int64_t	shellnum4,
		int64_t	deriv_level,
		::Chemistry::QC::GaussianBasis::DerivCenters	deriv_ctr
	)			throw ()

Compute a shell quartet of integrals.

Parameters:

	shellnum1	Gaussian shell number 1.
	shellnum2	Gaussian shell number 2.
	shellnum3	Gaussian shell number 3.
	shellnum4	Gaussian shell number 4.
	deriv_level	Derivative level.
	deriv_ctr	Derivative center descriptor.

::sidl::array<double> MPQC::IntegralEvaluator4_impl::compute_array	(	int64_t	shellnum1,
		int64_t	shellnum2,
		int64_t	shellnum3,
		int64_t	shellnum4,
		int64_t	deriv_level,
		::Chemistry::QC::GaussianBasis::DerivCenters	deriv_ctr
	)			throw ()

Compute a shell quartet of integrals and return as a borrowed sidl array.

Parameters:

	shellnum1	Gaussian shell number 1.
	shellnum2	Gaussian shell number 2.
	shellnum3	Guassian shell number 3.
	shellnum4	Gaussian shell number 4.
	deriv_level	Derivative level.
	deriv_ctr	Derivative center descriptor.

Returns:

Borrowed sidl array buffer.

void* MPQC::IntegralEvaluator4_impl::get_buffer

(

)

throw ()

Get the buffer pointer.

Returns:

Buffer pointer.

void MPQC::IntegralEvaluator4_impl::initialize	(	::Chemistry::QC::GaussianBasis::Molecular	bs1,
		::Chemistry::QC::GaussianBasis::Molecular	bs2,
		::Chemistry::QC::GaussianBasis::Molecular	bs3,
		::Chemistry::QC::GaussianBasis::Molecular	bs4,
		const ::std::string &	label,
		int64_t	max_deriv
	)			throw ()

Initialize the evaluator.

Parameters:

	bs1	Molecular basis on center 1.
	bs2	Molecular basis on center 2.
	bs3	Molecular basis on center 3.
	bs4	Molecular basis on center 4.
	label	String specifying integral type.
	max_deriv	Max derivative to compute.

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

• MPQC_IntegralEvaluator4_Impl.hh