MPQC 2.3.1
MPQC_GaussianBasis_Shell_Impl.hh
1//
2// File: MPQC_GaussianBasis_Shell_Impl.hh
3// Symbol: MPQC.GaussianBasis_Shell-v0.2
4// Symbol Type: class
5// Babel Version: 0.10.2
6// Description: Server-side implementation for MPQC.GaussianBasis_Shell
7//
8// WARNING: Automatically generated; only changes within splicers preserved
9//
10// babel-version = 0.10.2
11//
12
13#ifndef included_MPQC_GaussianBasis_Shell_Impl_hh
14#define included_MPQC_GaussianBasis_Shell_Impl_hh
15
16#ifndef included_sidl_cxx_hh
17#include "sidl_cxx.hh"
18#endif
19#ifndef included_MPQC_GaussianBasis_Shell_IOR_h
20#include "MPQC_GaussianBasis_Shell_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_MPQC_GaussianBasis_Shell_hh
29#include "MPQC_GaussianBasis_Shell.hh"
30#endif
31#ifndef included_sidl_BaseInterface_hh
32#include "sidl_BaseInterface.hh"
33#endif
34#ifndef included_sidl_ClassInfo_hh
35#include "sidl_ClassInfo.hh"
36#endif
37
38
39// DO-NOT-DELETE splicer.begin(MPQC.GaussianBasis_Shell._includes)
40#include <chemistry/qc/basis/basis.h>
41using namespace std;
42using namespace Chemistry::QC::GaussianBasis;
43using namespace sc;
44// DO-NOT-DELETE splicer.end(MPQC.GaussianBasis_Shell._includes)
45
46namespace MPQC {
47
52 // DO-NOT-DELETE splicer.begin(MPQC.GaussianBasis_Shell._inherits)
53
64 // Put additional inheritance here...
65 // DO-NOT-DELETE splicer.end(MPQC.GaussianBasis_Shell._inherits)
66 {
67
68 private:
69 // Pointer back to IOR.
70 // Use this to dispatch back through IOR vtable.
71 GaussianBasis_Shell self;
72
73 // DO-NOT-DELETE splicer.begin(MPQC.GaussianBasis_Shell._implementation)
74
75 GaussianShell *shell_ptr_;
76 Ref<GaussianShell> sc_shell_;
77 AngularType angular_type_;
78 int max_am_;
79
80 // DO-NOT-DELETE splicer.end(MPQC.GaussianBasis_Shell._implementation)
81
82 private:
83 // private default constructor (required)
85 {}
86
87 public:
88 // sidl constructor (required)
89 // Note: alternate Skel constructor doesn't call addref()
90 // (fixes bug #275)
91 GaussianBasis_Shell_impl( struct MPQC_GaussianBasis_Shell__object * s ) :
92 self(s,true) { _ctor(); }
93
94 // user defined construction
95 void _ctor();
96
97 // virtual destructor (required)
98 virtual ~GaussianBasis_Shell_impl() { _dtor(); }
99
100 // user defined destruction
101 void _dtor();
102
103 // static class initializer
104 static void _load();
105
106 public:
107
111 void
113 /* in */ void* scshell
114 )
115 throw ()
116 ;
117
118
123 int64_t
125 ;
126
131 int64_t
132 get_n_primitive() throw ()
133 ;
134
141 double
143 /* in */ int64_t connum,
144 /* in */ int64_t expnum
145 )
146 throw ()
147 ;
148
149
155 double
157 /* in */ int64_t expnum
158 )
159 throw ()
160 ;
161
162
168 int64_t
170 /* in */ int64_t connum
171 )
172 throw ()
173 ;
174
175
180 int64_t
182 ;
183
189 ::Chemistry::QC::GaussianBasis::AngularType
191 /* in */ int64_t connum
192 )
193 throw ()
194 ;
195
196
201 ::Chemistry::QC::GaussianBasis::AngularType
203 ;
204
208 void
209 print_shell() throw ()
210 ;
211 }; // end class GaussianBasis_Shell_impl
212
213} // end namespace MPQC
214
215// DO-NOT-DELETE splicer.begin(MPQC.GaussianBasis_Shell._misc)
216// Put miscellaneous things here...
217// DO-NOT-DELETE splicer.end(MPQC.GaussianBasis_Shell._misc)
218
219#endif
Symbol "MPQC.GaussianBasis_Shell" (version 0.2)
Definition: MPQC_GaussianBasis_Shell_Impl.hh:66
void initialize(void *scshell)
user defined non-static method.
::Chemistry::QC::GaussianBasis::AngularType get_angular_type()
Get the angular type for the shell.
void print_shell()
Print the shell data.
int64_t get_n_primitive()
Get the number of primitives in the shell.
::Chemistry::QC::GaussianBasis::AngularType get_contraction_angular_type(int64_t connum)
Get the angular type for a single contraction.
int64_t get_max_angular_momentum()
Get the max angular momentum of any contraction in the shell.
double get_exponent(int64_t expnum)
Get the exponent for a primitive.
int64_t get_angular_momentum(int64_t connum)
Get the angular momentum for a single contraction.
double get_contraction_coef(int64_t connum, int64_t expnum)
Get the coefficient for an unnormalized primitive in a contraction.
int64_t get_n_contraction()
Get the number of contractions in the shell.
A Gaussian orbital shell.
Definition: gaussshell.h:48
A template class that maintains references counts.
Definition: ref.h:332

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