13#ifndef included_MPQC_GaussianBasis_Atomic_Impl_hh
14#define included_MPQC_GaussianBasis_Atomic_Impl_hh
16#ifndef included_sidl_cxx_hh
19#ifndef included_MPQC_GaussianBasis_Atomic_IOR_h
20#include "MPQC_GaussianBasis_Atomic_IOR.h"
25#ifndef included_Chemistry_QC_GaussianBasis_AngularType_hh
26#include "Chemistry_QC_GaussianBasis_AngularType.hh"
28#ifndef included_Chemistry_QC_GaussianBasis_Shell_hh
29#include "Chemistry_QC_GaussianBasis_Shell.hh"
31#ifndef included_MPQC_GaussianBasis_Atomic_hh
32#include "MPQC_GaussianBasis_Atomic.hh"
34#ifndef included_sidl_BaseInterface_hh
35#include "sidl_BaseInterface.hh"
37#ifndef included_sidl_ClassInfo_hh
38#include "sidl_ClassInfo.hh"
43#include <chemistry/qc/basis/basis.h>
44#include <MPQC_GaussianBasis_Shell.hh>
46using namespace Chemistry::QC::GaussianBasis;
57 class GaussianBasis_Atomic_impl
77 GaussianBasis_Atomic self;
86 GaussianBasis_Shell *shell_array_;
87 AngularType angular_type_;
93 GaussianBasis_Atomic_impl()
100 GaussianBasis_Atomic_impl(
struct MPQC_GaussianBasis_Atomic__object * s ) :
101 self(s,
true) { _ctor(); }
107 virtual ~GaussianBasis_Atomic_impl() { _dtor(); }
165 ::Chemistry::QC::GaussianBasis::AngularType
174 ::Chemistry::QC::GaussianBasis::Shell
::Chemistry::QC::GaussianBasis::AngularType get_angular_type()
Get the angular type for the atom.
::std::string get_name()
Get the canonical basis set name.
void initialize(void *scbasis, int32_t atomnum)
user defined non-static method.
int64_t get_n_shell()
Get the number of shells.
::Chemistry::QC::GaussianBasis::Shell get_shell(int64_t shellnum)
Get a gaussian shell.
int64_t get_n_basis()
Get the number of basis functions.
void print_atomic()
Print the atomic basis data.
int64_t get_max_angular_momentum()
Get the max angular momentum for any shell on the atom.
The GaussianBasisSet class is used describe a basis set composed of atomic gaussian orbitals.
Definition gaussbas.h:146
A template class that maintains references counts.
Definition ref.h:332