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00013 #ifndef included_MPQC_IntegralEvaluatorFactory_Impl_hh
00014 #define included_MPQC_IntegralEvaluatorFactory_Impl_hh
00015
00016 #ifndef included_sidl_cxx_hh
00017 #include "sidl_cxx.hh"
00018 #endif
00019 #ifndef included_MPQC_IntegralEvaluatorFactory_IOR_h
00020 #include "MPQC_IntegralEvaluatorFactory_IOR.h"
00021 #endif
00022
00023
00024
00025 #ifndef included_Chemistry_Molecule_hh
00026 #include "Chemistry_Molecule.hh"
00027 #endif
00028 #ifndef included_Chemistry_QC_GaussianBasis_ContractionTransform_hh
00029 #include "Chemistry_QC_GaussianBasis_ContractionTransform.hh"
00030 #endif
00031 #ifndef included_Chemistry_QC_GaussianBasis_DerivCenters_hh
00032 #include "Chemistry_QC_GaussianBasis_DerivCenters.hh"
00033 #endif
00034 #ifndef included_Chemistry_QC_GaussianBasis_IntegralEvaluator2_hh
00035 #include "Chemistry_QC_GaussianBasis_IntegralEvaluator2.hh"
00036 #endif
00037 #ifndef included_Chemistry_QC_GaussianBasis_IntegralEvaluator3_hh
00038 #include "Chemistry_QC_GaussianBasis_IntegralEvaluator3.hh"
00039 #endif
00040 #ifndef included_Chemistry_QC_GaussianBasis_IntegralEvaluator4_hh
00041 #include "Chemistry_QC_GaussianBasis_IntegralEvaluator4.hh"
00042 #endif
00043 #ifndef included_Chemistry_QC_GaussianBasis_Molecular_hh
00044 #include "Chemistry_QC_GaussianBasis_Molecular.hh"
00045 #endif
00046 #ifndef included_MPQC_IntegralEvaluatorFactory_hh
00047 #include "MPQC_IntegralEvaluatorFactory.hh"
00048 #endif
00049 #ifndef included_gov_cca_CCAException_hh
00050 #include "gov_cca_CCAException.hh"
00051 #endif
00052 #ifndef included_gov_cca_Services_hh
00053 #include "gov_cca_Services.hh"
00054 #endif
00055 #ifndef included_sidl_BaseInterface_hh
00056 #include "sidl_BaseInterface.hh"
00057 #endif
00058 #ifndef included_sidl_ClassInfo_hh
00059 #include "sidl_ClassInfo.hh"
00060 #endif
00061
00062
00063
00064 #include <chemistry/qc/basis/gaussbas.h>
00065 #include "cca.h"
00066 #include "dc/babel/babel-cca/server/ccaffeine_TypeMap.hh"
00067 #include "dc/babel/babel-cca/server/ccaffeine_ports_PortTranslator.hh"
00068 #include "util/IO.h"
00069 #include "jc++/jc++.h"
00070 #include "jc++/util/jc++util.h"
00071 #include "parameters/parametersStar.h"
00072 #include "port/portInterfaces.h"
00073 #include "port/supportInterfaces.h"
00074
00075
00076 namespace MPQC {
00077
00081 class IntegralEvaluatorFactory_impl
00082
00083
00107
00108
00109 {
00110
00111 private:
00112
00113
00114 IntegralEvaluatorFactory self;
00115
00116
00117 gov::cca::Services services_;
00118 Chemistry::Molecule molecule_;
00119 StringParameter *package_param_;
00120 ConfigurableParameterPort* setup_parameters(
00121 ConfigurableParameterFactory *cpf);
00122 std::string package_;
00123
00124
00125 private:
00126
00127 IntegralEvaluatorFactory_impl()
00128 {}
00129
00130 public:
00131
00132
00133
00134 IntegralEvaluatorFactory_impl( struct MPQC_IntegralEvaluatorFactory__object
00135 * s ) : self(s,true) { _ctor(); }
00136
00137
00138 void _ctor();
00139
00140
00141 virtual ~IntegralEvaluatorFactory_impl() { _dtor(); }
00142
00143
00144 void _dtor();
00145
00146
00147 static void _load();
00148
00149 public:
00150
00151
00169 void
00170 setServices (
00171 ::gov::cca::Services services
00172 )
00173 throw (
00174 ::gov::cca::CCAException
00175 );
00176
00177
00182 void
00183 set_molecular (
00184 ::Chemistry::QC::GaussianBasis::Molecular molbasis
00185 )
00186 throw ()
00187 ;
00188
00189
00194 ::Chemistry::QC::GaussianBasis::Molecular
00195 get_molecular() throw ()
00196 ;
00197
00202 void
00203 set_molecule (
00204 ::Chemistry::Molecule mol
00205 )
00206 throw ()
00207 ;
00208
00209
00214 ::Chemistry::Molecule
00215 get_molecule() throw ()
00216 ;
00217
00222 void
00223 set_integral_package (
00224 const ::std::string& label
00225 )
00226 throw ()
00227 ;
00228
00229
00238 ::Chemistry::QC::GaussianBasis::IntegralEvaluator2
00239 get_integral_evaluator2 (
00240 const ::std::string& label,
00241 int64_t max_deriv,
00242 ::Chemistry::QC::GaussianBasis::Molecular bs1,
00243 ::Chemistry::QC::GaussianBasis::Molecular bs2
00244 )
00245 throw ()
00246 ;
00247
00248
00258 ::Chemistry::QC::GaussianBasis::IntegralEvaluator2
00259 get_nuclear_evaluator (
00260 int64_t max_deriv,
00261 ::Chemistry::QC::GaussianBasis::Molecular bs1,
00262 ::Chemistry::QC::GaussianBasis::Molecular bs2,
00263 ::Chemistry::QC::GaussianBasis::DerivCenters dc
00264 )
00265 throw ()
00266 ;
00267
00268
00278 ::Chemistry::QC::GaussianBasis::IntegralEvaluator2
00279 get_hcore_evaluator (
00280 int64_t max_deriv,
00281 ::Chemistry::QC::GaussianBasis::Molecular bs1,
00282 ::Chemistry::QC::GaussianBasis::Molecular bs2,
00283 ::Chemistry::QC::GaussianBasis::DerivCenters dc
00284 )
00285 throw ()
00286 ;
00287
00288
00298 ::Chemistry::QC::GaussianBasis::IntegralEvaluator3
00299 get_integral_evaluator3 (
00300 const ::std::string& label,
00301 int64_t max_deriv,
00302 ::Chemistry::QC::GaussianBasis::Molecular bs1,
00303 ::Chemistry::QC::GaussianBasis::Molecular bs2,
00304 ::Chemistry::QC::GaussianBasis::Molecular bs3
00305 )
00306 throw ()
00307 ;
00308
00309
00320 ::Chemistry::QC::GaussianBasis::IntegralEvaluator4
00321 get_integral_evaluator4 (
00322 const ::std::string& label,
00323 int64_t max_deriv,
00324 ::Chemistry::QC::GaussianBasis::Molecular bs1,
00325 ::Chemistry::QC::GaussianBasis::Molecular bs2,
00326 ::Chemistry::QC::GaussianBasis::Molecular bs3,
00327 ::Chemistry::QC::GaussianBasis::Molecular bs4
00328 )
00329 throw ()
00330 ;
00331
00332
00337 ::Chemistry::QC::GaussianBasis::ContractionTransform
00338 get_contraction_transform() throw ()
00339 ;
00340 };
00341
00342 }
00343
00344
00345
00346
00347
00348 #endif