MPQC::IntegralEvaluator4_impl Class Reference

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


Detailed Description

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

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.

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

Get the buffer pointer.

Returns:
Buffer pointer.

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.


The documentation for this class was generated from the following file:
Generated at Mon Dec 3 23:23:46 2007 for MPQC 2.3.1 using the documentation package Doxygen 1.5.2.