81 class IntegralEvaluatorFactory_impl
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_;
127 IntegralEvaluatorFactory_impl()
134 IntegralEvaluatorFactory_impl(
struct MPQC_IntegralEvaluatorFactory__object
135 * s ) : self(s,
true) { _ctor(); }
141 virtual ~IntegralEvaluatorFactory_impl() { _dtor(); }
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
::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.
::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::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::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.