13#ifndef included_MPQC_GaussianBasis_Molecular_Impl_hh
14#define included_MPQC_GaussianBasis_Molecular_Impl_hh
16#ifndef included_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>
50using namespace Chemistry::QC::GaussianBasis;
51using 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
172 ::Chemistry::QC::GaussianBasis::AngularType
181 ::Chemistry::QC::GaussianBasis::Atomic
Symbol "MPQC.GaussianBasis_Molecular" (version 0.2)
Definition: MPQC_GaussianBasis_Molecular_Impl.hh:75
::Chemistry::Molecule get_molecule()
Get the molecule.
::Chemistry::QC::GaussianBasis::AngularType get_angular_type()
Get the angular type.
int64_t get_n_shell()
Get the number of shells.
void initialize(void *scbasis, const ::std::string &label)
user defined non-static method.
::Chemistry::QC::GaussianBasis::Atomic get_atomic(int64_t atomnum)
Get an atomic basis set.
int64_t get_max_angular_momentum()
Get the max angular momentum for any contraction in the basis set.
void * sc_gbs_pointer()
user defined non-static method.
::std::string get_label()
Get the user specified name.
void print_molecular()
Print the molecular basis data.
int64_t get_n_basis()
Get the number of basis functions.
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