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>
45using namespace std;
46using namespace Chemistry::QC::GaussianBasis;
47using namespace sc;
48using namespace MPQC;
49// Put additional includes or other arbitrary code here...
50// DO-NOT-DELETE splicer.end(MPQC.GaussianBasis_Atomic._includes)
51
52namespace 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_;
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
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
159 ;
160
165 ::Chemistry::QC::GaussianBasis::AngularType
167 ;
168
174 ::Chemistry::QC::GaussianBasis::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
Symbol "MPQC.GaussianBasis_Atomic" (version 0.2)
Definition: MPQC_GaussianBasis_Atomic_Impl.hh:72
::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

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