MPQC::IntegralEvaluator4_impl Class Reference

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

#include <MPQC_IntegralEvaluator4_Impl.hh>

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. More...
void *	get_buffer () throw ()
	Get the buffer pointer. More...
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. More...
::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. More...

Static Public Member Functions
static void	_load ()

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.

Member Function Documentation

compute()

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.

compute_array()

::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.

get_buffer()

void* MPQC::IntegralEvaluator4_impl::get_buffer	(		)
throw	(
	)

Get the buffer pointer.

Returns

Buffer pointer.

initialize()

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