#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 () |
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
cints
or intv3
. The default is intv3
.
These parameters must be set by the client class (IntegralCCA
within SC) for embedded use.
void MPQC::IntegralEvaluatorFactory_impl::setServices | ( | ::gov::cca::Services | services | ) | throw ( ::gov::cca::CCAException ) |
Starts up a component presence in the calling framework.
Svc | the component instance's handle on the framework world. Contracts concerning Svc and setServices: |
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.
molbasis | The molecular basis |
::Chemistry::QC::GaussianBasis::Molecular MPQC::IntegralEvaluatorFactory_impl::get_molecular | ( | ) | throw () |
Get the molecular basis.
void MPQC::IntegralEvaluatorFactory_impl::set_molecule | ( | ::Chemistry::Molecule | mol | ) | throw () |
Set the molecule.
The | molecule |
::Chemistry::Molecule MPQC::IntegralEvaluatorFactory_impl::get_molecule | ( | ) | throw () |
Get the molecule.
void MPQC::IntegralEvaluatorFactory_impl::set_integral_package | ( | const ::std::string & | label | ) | throw () |
Set the integral package.
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.
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 |
::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.
max_deriv | Maximum derivative that will be computed | |
bs1 | Molecular basis set on center 1 | |
bs2 | Molecular basis set on center 2 |
::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.
max_deriv | Maximum derivative that will be computed | |
bs1 | Molecular basis set on center 1 | |
bs2 | Molecular basis set on center 2 |
::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.
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 |
::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.
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 |
::Chemistry::QC::GaussianBasis::ContractionTransform MPQC::IntegralEvaluatorFactory_impl::get_contraction_transform | ( | ) | throw () |
Get the contraction transform.