MPQC  2.3.1
Public Member Functions | Static Public Member Functions | List of all members
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

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
shellnum1Gaussian shell number 1.
shellnum2Gaussian shell number 2.
shellnum3Gaussian shell number 3.
shellnum4Gaussian shell number 4.
deriv_levelDerivative level.
deriv_ctrDerivative 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
shellnum1Gaussian shell number 1.
shellnum2Gaussian shell number 2.
shellnum3Guassian shell number 3.
shellnum4Gaussian shell number 4.
deriv_levelDerivative level.
deriv_ctrDerivative 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
bs1Molecular basis on center 1.
bs2Molecular basis on center 2.
bs3Molecular basis on center 3.
bs4Molecular basis on center 4.
labelString specifying integral type.
max_derivMax derivative to compute.

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

Generated at Wed Jul 3 2013 14:27:32 for MPQC 2.3.1 using the documentation package Doxygen 1.8.3.1.