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.
::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.
void set_molecule(::Chemistry::Molecule mol)
Set the molecule.
::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::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.
void set_molecular(::Chemistry::QC::GaussianBasis::Molecular molbasis)
Set the molecular basis.
::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.
::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::Molecular get_molecular()
Get the molecular basis.
::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::ContractionTransform get_contraction_transform()
Get the contraction transform.