MPQC 2.3.1
MPQC::IntegralEvaluatorFactory_impl Class Reference

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

#include <MPQC_IntegralEvaluatorFactory_Impl.hh>

Public Member Functions

 IntegralEvaluatorFactory_impl (struct MPQC_IntegralEvaluatorFactory__object *s)
 
void _ctor ()
 
void _dtor ()
 
void setServices (::gov::cca::Services services) throw ( ::gov::cca::CCAException )
 Starts up a component presence in the calling framework.
 
void set_molecular (::Chemistry::QC::GaussianBasis::Molecular molbasis) throw ()
 Set the molecular basis.
 
::Chemistry::QC::GaussianBasis::Molecular get_molecular () throw ()
 Get the molecular basis.
 
void set_molecule (::Chemistry::Molecule mol) throw ()
 Set the molecule.
 
::Chemistry::Molecule get_molecule () throw ()
 Get the molecule.
 
void set_integral_package (const ::std::string &label) throw ()
 Set the integral package.
 
::Chemistry::QC::GaussianBasis::IntegralEvaluator2 get_integral_evaluator2 (const ::std::string &label, int64_t max_deriv, ::Chemistry::QC::GaussianBasis::Molecular bs1, ::Chemistry::QC::GaussianBasis::Molecular bs2) throw ()
 Get a 2-center integral evaluator.
 
::Chemistry::QC::GaussianBasis::IntegralEvaluator2 get_nuclear_evaluator (int64_t max_deriv, ::Chemistry::QC::GaussianBasis::Molecular bs1, ::Chemistry::QC::GaussianBasis::Molecular bs2, ::Chemistry::QC::GaussianBasis::DerivCenters dc) throw ()
 Get a nuclear repulsion specialized 2-center integral evaluator.
 
::Chemistry::QC::GaussianBasis::IntegralEvaluator2 get_hcore_evaluator (int64_t max_deriv, ::Chemistry::QC::GaussianBasis::Molecular bs1, ::Chemistry::QC::GaussianBasis::Molecular bs2, ::Chemistry::QC::GaussianBasis::DerivCenters dc) throw ()
 Get a hcore specialized 2-center integral evaluator.
 
::Chemistry::QC::GaussianBasis::IntegralEvaluator3 get_integral_evaluator3 (const ::std::string &label, int64_t max_deriv, ::Chemistry::QC::GaussianBasis::Molecular bs1, ::Chemistry::QC::GaussianBasis::Molecular bs2, ::Chemistry::QC::GaussianBasis::Molecular bs3) throw ()
 Get a 3-center integral evaluator.
 
::Chemistry::QC::GaussianBasis::IntegralEvaluator4 get_integral_evaluator4 (const ::std::string &label, int64_t max_deriv, ::Chemistry::QC::GaussianBasis::Molecular bs1, ::Chemistry::QC::GaussianBasis::Molecular bs2, ::Chemistry::QC::GaussianBasis::Molecular bs3, ::Chemistry::QC::GaussianBasis::Molecular bs4) throw ()
 Get a 4-center integral evaluator.
 
::Chemistry::QC::GaussianBasis::ContractionTransform get_contraction_transform () throw ()
 Get the contraction transform.
 

Static Public Member Functions

static void _load ()
 

Detailed Description

Symbol "MPQC.IntegralEvaluatorFactory" (version 0.2)

IntegralEvaluatorFactory_impl implements a component interface for supplying molecular integral evaluators.

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.

For use directly in a framework, the parameter port recognizes the following parameters:

package

Integral package, either cints or intv3. The default is intv3.

These parameters must be set by the client class (IntegralCCA within SC) for embedded use.

Member Function Documentation

◆ get_contraction_transform()

::Chemistry::QC::GaussianBasis::ContractionTransform MPQC::IntegralEvaluatorFactory_impl::get_contraction_transform ( )
throw ( )

Get the contraction transform.

Returns
The contraction transform

References get_contraction_transform().

Referenced by get_contraction_transform().

◆ get_hcore_evaluator()

::Chemistry::QC::GaussianBasis::IntegralEvaluator2 MPQC::IntegralEvaluatorFactory_impl::get_hcore_evaluator ( int64_t max_deriv,
::Chemistry::QC::GaussianBasis::Molecular bs1,
::Chemistry::QC::GaussianBasis::Molecular bs2,
::Chemistry::QC::GaussianBasis::DerivCenters dc )
throw ( )

Get a hcore specialized 2-center integral evaluator.

Returns derivative integrals taken with respect to DerivCenters.

Parameters
max_derivMaximum derivative that will be computed
bs1Molecular basis set on center 1
bs2Molecular basis set on center 2
Returns
hcore repulsion integral evaluator

References get_hcore_evaluator().

Referenced by get_hcore_evaluator().

◆ get_integral_evaluator2()

::Chemistry::QC::GaussianBasis::IntegralEvaluator2 MPQC::IntegralEvaluatorFactory_impl::get_integral_evaluator2 ( const ::std::string & label,
int64_t max_deriv,
::Chemistry::QC::GaussianBasis::Molecular bs1,
::Chemistry::QC::GaussianBasis::Molecular bs2 )
throw ( )

Get a 2-center integral evaluator.

Parameters
labelString specifying integral type
max_derivMaximum derivative that will be computed
bs1Molecular basis set on center 1
bs2Molecular basis set on center 2
Returns
2-center integral evaluator

References get_integral_evaluator2().

Referenced by get_integral_evaluator2().

◆ get_integral_evaluator3()

::Chemistry::QC::GaussianBasis::IntegralEvaluator3 MPQC::IntegralEvaluatorFactory_impl::get_integral_evaluator3 ( const ::std::string & label,
int64_t max_deriv,
::Chemistry::QC::GaussianBasis::Molecular bs1,
::Chemistry::QC::GaussianBasis::Molecular bs2,
::Chemistry::QC::GaussianBasis::Molecular bs3 )
throw ( )

Get a 3-center integral evaluator.

Parameters
labelString specifying integral type
max_derivMaximum derivative that will be computed
bs1Molecular basis set on center 1
bs2Molecular basis set on center 2
bs3Molecular basis set on center 3
Returns
3-center integral evaluator

References get_integral_evaluator3().

Referenced by get_integral_evaluator3().

◆ get_integral_evaluator4()

::Chemistry::QC::GaussianBasis::IntegralEvaluator4 MPQC::IntegralEvaluatorFactory_impl::get_integral_evaluator4 ( const ::std::string & label,
int64_t max_deriv,
::Chemistry::QC::GaussianBasis::Molecular bs1,
::Chemistry::QC::GaussianBasis::Molecular bs2,
::Chemistry::QC::GaussianBasis::Molecular bs3,
::Chemistry::QC::GaussianBasis::Molecular bs4 )
throw ( )

Get a 4-center integral evaluator.

Parameters
labelString defining integral type
max_derivMaximum derivative that will be computed
bs1Molecular basis set on center 1
bs2Molecular basis set on center 2
bs3Molecular basis set on center 3
bs4Molecular basis set on center 4
Returns
4-center integral evaluator

References get_integral_evaluator4().

Referenced by get_integral_evaluator4().

◆ get_molecular()

::Chemistry::QC::GaussianBasis::Molecular MPQC::IntegralEvaluatorFactory_impl::get_molecular ( )
throw ( )

Get the molecular basis.

Returns
The molecular basis

◆ get_molecule()

::Chemistry::Molecule MPQC::IntegralEvaluatorFactory_impl::get_molecule ( )
throw ( )

Get the molecule.

Returns
The molecule

References get_molecule().

Referenced by get_molecule().

◆ get_nuclear_evaluator()

::Chemistry::QC::GaussianBasis::IntegralEvaluator2 MPQC::IntegralEvaluatorFactory_impl::get_nuclear_evaluator ( int64_t max_deriv,
::Chemistry::QC::GaussianBasis::Molecular bs1,
::Chemistry::QC::GaussianBasis::Molecular bs2,
::Chemistry::QC::GaussianBasis::DerivCenters dc )
throw ( )

Get a nuclear repulsion specialized 2-center integral evaluator.

Returns derivative integrals taken with respect to DerivCenters.

Parameters
max_derivMaximum derivative that will be computed
bs1Molecular basis set on center 1
bs2Molecular basis set on center 2
Returns
nuclear repulsion integral evaluator

References get_nuclear_evaluator().

Referenced by get_nuclear_evaluator().

◆ set_integral_package()

void MPQC::IntegralEvaluatorFactory_impl::set_integral_package ( const ::std::string & label)
throw ( )

Set the integral package.

Parameters
Theintegral package

References set_integral_package().

Referenced by set_integral_package().

◆ set_molecular()

void MPQC::IntegralEvaluatorFactory_impl::set_molecular ( ::Chemistry::QC::GaussianBasis::Molecular molbasis)
throw ( )

Set the molecular basis.

Parameters
molbasisThe molecular basis

◆ set_molecule()

void MPQC::IntegralEvaluatorFactory_impl::set_molecule ( ::Chemistry::Molecule mol)
throw ( )

Set the molecule.

Parameters
Themolecule

References set_molecule().

Referenced by set_molecule().

◆ setServices()

void MPQC::IntegralEvaluatorFactory_impl::setServices ( ::gov::cca::Services services)
throw (::gov::cca::CCAException )

Starts up a component presence in the calling framework.

Parameters
Svcthe component instance's handle on the framework world. Contracts concerning Svc and setServices:

The component interaction with the CCA framework and Ports begins on the call to setServices by the framework.

This function is called exactly once for each instance created by the framework.

The argument Svc will never be nil/null.

Those uses ports which are automatically connected by the framework (so-called service-ports) may be obtained via getPort during setServices.


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.