MPQC::IntegralEvaluator3_impl Class Reference

Symbol "MPQC.IntegralEvaluator3" (version 0.2) More...

#include <MPQC_IntegralEvaluator3_Impl.hh>

Public Member Functions
	IntegralEvaluator3_impl (struct MPQC_IntegralEvaluator3__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, const ::std::string &label, int64_t max_deriv) throw ()
	Initialize the evaluator. More...
void *	get_buffer () throw ()
	Get the buffer pointer. More...
void	compute (int64_t shellnum1, int64_t shellnum2, int64_t shellnum3, int64_t deriv_level, ::Chemistry::QC::GaussianBasis::DerivCenters deriv_ctr) throw ()
	Compute a shell triplet of integrals. More...
::sidl::array< double >	compute_array (int64_t shellnum1, int64_t shellnum2, int64_t shellnum3, int64_t deriv_level, ::Chemistry::QC::GaussianBasis::DerivCenters deriv_ctr) throw ()
	Compute a shell triplet of integrals and return as a borrowed sidl array. More...

Static Public Member Functions
static void	_load ()

Detailed Description

Symbol "MPQC.IntegralEvaluator3" (version 0.2)

IntegralEvaluator3_impl implements a class interface for supplying 3-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.

Member Function Documentation

compute()

void MPQC::IntegralEvaluator3_impl::compute	(	int64_t	shellnum1,
		int64_t	shellnum2,
		int64_t	shellnum3,
		int64_t	deriv_level,
		::Chemistry::QC::GaussianBasis::DerivCenters	deriv_ctr
	)
throw	(
	)

Compute a shell triplet of integrals.

Parameters

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

compute_array()

::sidl::array<double> MPQC::IntegralEvaluator3_impl::compute_array	(	int64_t	shellnum1,
		int64_t	shellnum2,
		int64_t	shellnum3,
		int64_t	deriv_level,
		::Chemistry::QC::GaussianBasis::DerivCenters	deriv_ctr
	)
throw	(
	)

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

Parameters

shellnum1	Gaussian shell number 1.
shellnum2	Gaussian shell number 2.
shellnum3	Gaussian shell number 3.
deriv_level	Derivative level.
deriv_ctr	Derivative center desctiptor.

Returns

Borrowed sidl array buffer.

get_buffer()

void* MPQC::IntegralEvaluator3_impl::get_buffer	(		)
throw	(
	)

Get the buffer pointer.

Returns

Buffer pointer

initialize()

void MPQC::IntegralEvaluator3_impl::initialize	(	::Chemistry::QC::GaussianBasis::Molecular	bs1,
		::Chemistry::QC::GaussianBasis::Molecular	bs2,
		::Chemistry::QC::GaussianBasis::Molecular	bs3,
		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.
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_IntegralEvaluator3_Impl.hh