MPQC 2.3.1
MPQC::IntegralEvaluator2_impl Class Reference

Symbol "MPQC.IntegralEvaluator2" (version 0.2) More...

#include <MPQC_IntegralEvaluator2_Impl.hh>

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 ()
 

Detailed Description

Symbol "MPQC.IntegralEvaluator2" (version 0.2)

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.

Member Function Documentation

◆ compute()

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
shellnum1Gaussian shell number 1.
shellnum2Gaussian shell number 2.
deriv_levelDerivative level.
deriv_ctrDerivative center descriptor.

References compute().

Referenced by compute().

◆ compute_array()

::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
shellnum1Gaussian shell number 1.
shellnum2Gaussian shell number 2.
deriv_levelDerivative level.
deriv_ctrDerivative center descriptor.
Returns
Borrowed sidl array buffer.

References compute_array().

Referenced by compute_array().

◆ get_buffer()

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

Get the buffer pointer.

Returns
Buffer pointer

◆ initialize()

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
bs1Molecular basis on center 1.
bs2Molecular basis on center 2.
labelString specifying integral type.
max_derivMax derivative to compute.

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

Generated at Fri Jan 31 2025 00:00:00 for MPQC 2.3.1 using the documentation package Doxygen 1.13.2.