MPQC::IntegralEvaluatorFactory_impl Class Reference

IntegralEvaluatorFactory_impl implements a component interface for supplying molecular integral evaluators. More...

#include <MPQC_IntegralEvaluatorFactory_Impl.hh>

List of all members.

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

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

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

Starts up a component presence in the calling framework.

Parameters:
Svc the 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.

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

Set the molecular basis.

Parameters:
molbasis The molecular basis

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

Get the molecular basis.

Returns:
The molecular basis

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

Set the molecule.

Parameters:
The molecule

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

Get the molecule.

Returns:
The molecule

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

Set the integral package.

Parameters:
The integral package

::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:
label String specifying integral type
max_deriv Maximum derivative that will be computed
bs1 Molecular basis set on center 1
bs2 Molecular basis set on center 2
Returns:
2-center integral 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_deriv Maximum derivative that will be computed
bs1 Molecular basis set on center 1
bs2 Molecular basis set on center 2
Returns:
nuclear repulsion integral 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_deriv Maximum derivative that will be computed
bs1 Molecular basis set on center 1
bs2 Molecular basis set on center 2
Returns:
hcore repulsion integral evaluator

::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:
label String specifying integral type
max_deriv Maximum derivative that will be computed
bs1 Molecular basis set on center 1
bs2 Molecular basis set on center 2
bs3 Molecular basis set on center 3
Returns:
3-center integral evaluator

::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:
label String defining integral type
max_deriv Maximum derivative that will be computed
bs1 Molecular basis set on center 1
bs2 Molecular basis set on center 2
bs3 Molecular basis set on center 3
bs4 Molecular basis set on center 4
Returns:
4-center integral evaluator

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

Get the contraction transform.

Returns:
The contraction transform


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.