13 #ifndef included_MPQC_GaussianBasis_Molecular_Impl_hh 14 #define included_MPQC_GaussianBasis_Molecular_Impl_hh 16 #ifndef included_sidl_cxx_hh 17 #include "sidl_cxx.hh" 19 #ifndef included_MPQC_GaussianBasis_Molecular_IOR_h 20 #include "MPQC_GaussianBasis_Molecular_IOR.h" 25 #ifndef included_Chemistry_Molecule_hh 26 #include "Chemistry_Molecule.hh" 28 #ifndef included_Chemistry_QC_GaussianBasis_AngularType_hh 29 #include "Chemistry_QC_GaussianBasis_AngularType.hh" 31 #ifndef included_Chemistry_QC_GaussianBasis_Atomic_hh 32 #include "Chemistry_QC_GaussianBasis_Atomic.hh" 34 #ifndef included_MPQC_GaussianBasis_Molecular_hh 35 #include "MPQC_GaussianBasis_Molecular.hh" 37 #ifndef included_sidl_BaseInterface_hh 38 #include "sidl_BaseInterface.hh" 40 #ifndef included_sidl_ClassInfo_hh 41 #include "sidl_ClassInfo.hh" 46 #include <chemistry/qc/basis/basis.h> 47 #include <Chemistry_Chemistry_Molecule.hh> 48 #include <MPQC_GaussianBasis_Atomic_Impl.hh> 80 GaussianBasis_Molecular
self;
86 AngularType angular_type_;
87 Chemistry_Molecule molecule_;
88 MPQC::GaussianBasis_Atomic *atomic_array_;
102 s ) :
self(s,
true) { _ctor(); }
124 const ::std::string& label
133 sc_gbs_pointer()
throw ()
149 get_n_basis()
throw ()
157 get_n_shell()
throw ()
165 get_max_angular_momentum()
throw ()
172 ::Chemistry::QC::GaussianBasis::AngularType
173 get_angular_type()
throw ()
181 ::Chemistry::QC::GaussianBasis::Atomic
193 ::Chemistry::Molecule
194 get_molecule()
throw ()
201 print_molecular()
throw ()
The GaussianBasisSet class is used describe a basis set composed of atomic gaussian orbitals...
Definition: gaussbas.h:145
Symbol "MPQC.GaussianBasis_Molecular" (version 0.2)
Definition: MPQC_GaussianBasis_Molecular_Impl.hh:60