MPQC  2.3.1
MPQC_GaussianBasis_Atomic_Impl.hh
1 //
2 // File: MPQC_GaussianBasis_Atomic_Impl.hh
3 // Symbol: MPQC.GaussianBasis_Atomic-v0.2
4 // Symbol Type: class
5 // Babel Version: 0.10.2
6 // Description: Server-side implementation for MPQC.GaussianBasis_Atomic
7 //
8 // WARNING: Automatically generated; only changes within splicers preserved
9 //
10 // babel-version = 0.10.2
11 //
12 
13 #ifndef included_MPQC_GaussianBasis_Atomic_Impl_hh
14 #define included_MPQC_GaussianBasis_Atomic_Impl_hh
15 
16 #ifndef included_sidl_cxx_hh
17 #include "sidl_cxx.hh"
18 #endif
19 #ifndef included_MPQC_GaussianBasis_Atomic_IOR_h
20 #include "MPQC_GaussianBasis_Atomic_IOR.h"
21 #endif
22 //
23 // Includes for all method dependencies.
24 //
25 #ifndef included_Chemistry_QC_GaussianBasis_AngularType_hh
26 #include "Chemistry_QC_GaussianBasis_AngularType.hh"
27 #endif
28 #ifndef included_Chemistry_QC_GaussianBasis_Shell_hh
29 #include "Chemistry_QC_GaussianBasis_Shell.hh"
30 #endif
31 #ifndef included_MPQC_GaussianBasis_Atomic_hh
32 #include "MPQC_GaussianBasis_Atomic.hh"
33 #endif
34 #ifndef included_sidl_BaseInterface_hh
35 #include "sidl_BaseInterface.hh"
36 #endif
37 #ifndef included_sidl_ClassInfo_hh
38 #include "sidl_ClassInfo.hh"
39 #endif
40 
41 
42 // DO-NOT-DELETE splicer.begin(MPQC.GaussianBasis_Atomic._includes)
43 #include <chemistry/qc/basis/basis.h>
44 #include <MPQC_GaussianBasis_Shell.hh>
45 using namespace std;
46 using namespace Chemistry::QC::GaussianBasis;
47 using namespace sc;
48 using namespace MPQC;
49 // Put additional includes or other arbitrary code here...
50 // DO-NOT-DELETE splicer.end(MPQC.GaussianBasis_Atomic._includes)
51 
52 namespace MPQC {
53 
58  // DO-NOT-DELETE splicer.begin(MPQC.GaussianBasis_Atomic._inherits)
59 
70  // Put additional inheritance here...
71  // DO-NOT-DELETE splicer.end(MPQC.GaussianBasis_Atomic._inherits)
72  {
73 
74  private:
75  // Pointer back to IOR.
76  // Use this to dispatch back through IOR vtable.
77  GaussianBasis_Atomic self;
78 
79  // DO-NOT-DELETE splicer.begin(MPQC.GaussianBasis_Atomic._implementation)
80 
81  GaussianBasisSet *gbs_ptr_;
82  Ref<GaussianBasisSet> sc_gbs_;
83  int atomnum_;
84  int nshell_;
85  int max_am_;
86  GaussianBasis_Shell *shell_array_;
87  AngularType angular_type_;
88 
89  // DO-NOT-DELETE splicer.end(MPQC.GaussianBasis_Atomic._implementation)
90 
91  private:
92  // private default constructor (required)
94  {}
95 
96  public:
97  // sidl constructor (required)
98  // Note: alternate Skel constructor doesn't call addref()
99  // (fixes bug #275)
100  GaussianBasis_Atomic_impl( struct MPQC_GaussianBasis_Atomic__object * s ) :
101  self(s,true) { _ctor(); }
102 
103  // user defined construction
104  void _ctor();
105 
106  // virtual destructor (required)
107  virtual ~GaussianBasis_Atomic_impl() { _dtor(); }
108 
109  // user defined destruction
110  void _dtor();
111 
112  // static class initializer
113  static void _load();
114 
115  public:
116 
120  void
121  initialize (
122  /* in */ void* scbasis,
123  /* in */ int32_t atomnum
124  )
125  throw ()
126  ;
127 
128 
133  ::std::string
134  get_name() throw ()
135  ;
136 
141  int64_t
142  get_n_basis() throw ()
143  ;
144 
149  int64_t
150  get_n_shell() throw ()
151  ;
152 
157  int64_t
158  get_max_angular_momentum() throw ()
159  ;
160 
165  ::Chemistry::QC::GaussianBasis::AngularType
166  get_angular_type() throw ()
167  ;
168 
174  ::Chemistry::QC::GaussianBasis::Shell
175  get_shell (
176  /* in */ int64_t shellnum
177  )
178  throw ()
179  ;
180 
181 
185  void
186  print_atomic() throw ()
187  ;
188  }; // end class GaussianBasis_Atomic_impl
189 
190 } // end namespace MPQC
191 
192 // DO-NOT-DELETE splicer.begin(MPQC.GaussianBasis_Atomic._misc)
193 // Put miscellaneous things here...
194 // DO-NOT-DELETE splicer.end(MPQC.GaussianBasis_Atomic._misc)
195 
196 #endif
MPQC::GaussianBasis_Atomic_impl
Symbol "MPQC.GaussianBasis_Atomic" (version 0.2)
Definition: MPQC_GaussianBasis_Atomic_Impl.hh:57
sc::Ref< GaussianBasisSet >
sc::GaussianBasisSet
The GaussianBasisSet class is used describe a basis set composed of atomic gaussian orbitals.
Definition: gaussbas.h:145

Generated at Sun Jan 26 2020 23:33:04 for MPQC 2.3.1 using the documentation package Doxygen 1.8.16.