MPQC::IntegralEvaluator2_impl Class Reference

IntegralEvaluator2_impl implements a class interface for supplying 2-center molecular integrals. More...

#include <MPQC_IntegralEvaluator2_Impl.hh>

List of all members.

Public Member Functions
	IntegralEvaluator2_impl (struct MPQC_IntegralEvaluator2__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, const ::std::string &label, int64_t max_deriv) throw ()
	Initialize the evaluator.
void *	get_buffer () throw ()
	Get the buffer pointer.
void	set_derivcenters (::Chemistry::QC::GaussianBasis::DerivCenters dc) throw ()
	Allows a DerivCenters object to be passed to an evaluator, so that derivatives can be taken with respect to a specified atom (needed for derivatives with non-Hellman-Feynman contributions).
void	compute (int64_t shellnum1, int64_t shellnum2, int64_t deriv_level,::Chemistry::QC::GaussianBasis::DerivCenters deriv_ctr) throw ()
	Compute a shell doublet of integrals.
::sidl::array< double >	compute_array (int64_t shellnum1, int64_t shellnum2, int64_t deriv_level,::Chemistry::QC::GaussianBasis::DerivCenters deriv_ctr) throw ()
	Compute a shell doublet of integrals and return as a borrowed sidl array.
Static Public Member Functions
static void	_load ()

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Detailed Description

IntegralEvaluator2_impl implements a class interface for supplying 2-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::IntegralEvaluator2_impl::compute (  int64_t  shellnum1, int64_t  shellnum2, int64_t  deriv_level, ::Chemistry::QC::GaussianBasis::DerivCenters  deriv_ctr )  throw ()

Compute a shell doublet of integrals. Parameters: shellnum1  Gaussian shell number 1. shellnum2  Gaussian shell number 2. deriv_level  Derivative level. deriv_ctr  Derivative center descriptor.

::sidl::array<double> MPQC::IntegralEvaluator2_impl::compute_array (  int64_t  shellnum1, int64_t  shellnum2, int64_t  deriv_level, ::Chemistry::QC::GaussianBasis::DerivCenters  deriv_ctr )  throw ()

Compute a shell doublet of integrals and return as a borrowed sidl array. Parameters: shellnum1  Gaussian shell number 1. shellnum2  Gaussian shell number 2. deriv_level  Derivative level. deriv_ctr  Derivative center descriptor. Returns: Borrowed sidl array buffer.

void* MPQC::IntegralEvaluator2_impl::get_buffer (   )  throw ()

Get the buffer pointer. Returns: Buffer pointer

void MPQC::IntegralEvaluator2_impl::initialize (  ::Chemistry::QC::GaussianBasis::Molecular  bs1, ::Chemistry::QC::GaussianBasis::Molecular  bs2, 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. 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_IntegralEvaluator2_Impl.hh

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