13 #ifndef included_MPQC_IntegralEvaluatorFactory_Impl_hh 14 #define included_MPQC_IntegralEvaluatorFactory_Impl_hh 16 #ifndef included_sidl_cxx_hh 17 #include "sidl_cxx.hh" 19 #ifndef included_MPQC_IntegralEvaluatorFactory_IOR_h 20 #include "MPQC_IntegralEvaluatorFactory_IOR.h" 25 #ifndef included_Chemistry_Molecule_hh 26 #include "Chemistry_Molecule.hh" 28 #ifndef included_Chemistry_QC_GaussianBasis_ContractionTransform_hh 29 #include "Chemistry_QC_GaussianBasis_ContractionTransform.hh" 31 #ifndef included_Chemistry_QC_GaussianBasis_DerivCenters_hh 32 #include "Chemistry_QC_GaussianBasis_DerivCenters.hh" 34 #ifndef included_Chemistry_QC_GaussianBasis_IntegralEvaluator2_hh 35 #include "Chemistry_QC_GaussianBasis_IntegralEvaluator2.hh" 37 #ifndef included_Chemistry_QC_GaussianBasis_IntegralEvaluator3_hh 38 #include "Chemistry_QC_GaussianBasis_IntegralEvaluator3.hh" 40 #ifndef included_Chemistry_QC_GaussianBasis_IntegralEvaluator4_hh 41 #include "Chemistry_QC_GaussianBasis_IntegralEvaluator4.hh" 43 #ifndef included_Chemistry_QC_GaussianBasis_Molecular_hh 44 #include "Chemistry_QC_GaussianBasis_Molecular.hh" 46 #ifndef included_MPQC_IntegralEvaluatorFactory_hh 47 #include "MPQC_IntegralEvaluatorFactory.hh" 49 #ifndef included_gov_cca_CCAException_hh 50 #include "gov_cca_CCAException.hh" 52 #ifndef included_gov_cca_Services_hh 53 #include "gov_cca_Services.hh" 55 #ifndef included_sidl_BaseInterface_hh 56 #include "sidl_BaseInterface.hh" 58 #ifndef included_sidl_ClassInfo_hh 59 #include "sidl_ClassInfo.hh" 64 #include <chemistry/qc/basis/gaussbas.h> 66 #include "dc/babel/babel-cca/server/ccaffeine_TypeMap.hh" 67 #include "dc/babel/babel-cca/server/ccaffeine_ports_PortTranslator.hh" 69 #include "jc++/jc++.h" 70 #include "jc++/util/jc++util.h" 71 #include "parameters/parametersStar.h" 72 #include "port/portInterfaces.h" 73 #include "port/supportInterfaces.h" 114 IntegralEvaluatorFactory
self;
117 gov::cca::Services services_;
118 Chemistry::Molecule molecule_;
119 StringParameter *package_param_;
120 ConfigurableParameterPort* setup_parameters(
121 ConfigurableParameterFactory *cpf);
122 std::string package_;
135 * s ) :
self(s,
true) { _ctor(); }
171 ::gov::cca::Services services
174 ::gov::cca::CCAException
184 ::Chemistry::QC::GaussianBasis::Molecular molbasis
194 ::Chemistry::QC::GaussianBasis::Molecular
204 ::Chemistry::Molecule mol
214 ::Chemistry::Molecule
224 const ::std::string& label
238 ::Chemistry::QC::GaussianBasis::IntegralEvaluator2
240 const ::std::string& label,
242 ::Chemistry::QC::GaussianBasis::Molecular bs1,
243 ::Chemistry::QC::GaussianBasis::Molecular bs2
258 ::Chemistry::QC::GaussianBasis::IntegralEvaluator2
261 ::Chemistry::QC::GaussianBasis::Molecular bs1,
262 ::Chemistry::QC::GaussianBasis::Molecular bs2,
263 ::Chemistry::QC::GaussianBasis::DerivCenters dc
278 ::Chemistry::QC::GaussianBasis::IntegralEvaluator2
281 ::Chemistry::QC::GaussianBasis::Molecular bs1,
282 ::Chemistry::QC::GaussianBasis::Molecular bs2,
283 ::Chemistry::QC::GaussianBasis::DerivCenters dc
298 ::Chemistry::QC::GaussianBasis::IntegralEvaluator3
300 const ::std::string& label,
302 ::Chemistry::QC::GaussianBasis::Molecular bs1,
303 ::Chemistry::QC::GaussianBasis::Molecular bs2,
304 ::Chemistry::QC::GaussianBasis::Molecular bs3
320 ::Chemistry::QC::GaussianBasis::IntegralEvaluator4
322 const ::std::string& label,
324 ::Chemistry::QC::GaussianBasis::Molecular bs1,
325 ::Chemistry::QC::GaussianBasis::Molecular bs2,
326 ::Chemistry::QC::GaussianBasis::Molecular bs3,
327 ::Chemistry::QC::GaussianBasis::Molecular bs4
337 ::Chemistry::QC::GaussianBasis::ContractionTransform
void set_integral_package(const ::std::string &label)
Set the integral package.
void set_molecule(::Chemistry::Molecule mol)
Set the molecule.
::Chemistry::Molecule get_molecule()
Get the molecule.
Symbol "MPQC.IntegralEvaluatorFactory" (version 0.2)
Definition: MPQC_IntegralEvaluatorFactory_Impl.hh:81
void setServices(::gov::cca::Services services)
Starts up a component presence in the calling framework.
::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)
Get a 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)
Get a hcore specialized 2-center integral evaluator.
void set_molecular(::Chemistry::QC::GaussianBasis::Molecular molbasis)
Set the molecular basis.
::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)
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)
Get a 4-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)
Get a nuclear repulsion specialized 2-center integral evaluator.
::Chemistry::QC::GaussianBasis::Molecular get_molecular()
Get the molecular basis.
::Chemistry::QC::GaussianBasis::ContractionTransform get_contraction_transform()
Get the contraction transform.