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>
50 using namespace Chemistry::QC::GaussianBasis;
51 using namespace Chemistry;
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
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
194 get_molecule() throw ()
201 print_molecular() throw ()
Symbol "MPQC.GaussianBasis_Molecular" (version 0.2)
Definition: MPQC_GaussianBasis_Molecular_Impl.hh:75
void initialize(void *scbasis, const ::std::string &label)
user defined non-static method.
void * sc_gbs_pointer()
user defined non-static method.
The GaussianBasisSet class is used describe a basis set composed of atomic gaussian orbitals.
Definition: gaussbas.h:146
The Molecule class contains information about molecules.
Definition: molecule.h:128