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MPQC_IntegralEvaluator2_Impl.hh
1 //
2 // File: MPQC_IntegralEvaluator2_Impl.hh
3 // Symbol: MPQC.IntegralEvaluator2-v0.2
4 // Symbol Type: class
5 // Babel Version: 0.10.2
6 // Description: Server-side implementation for MPQC.IntegralEvaluator2
7 //
8 // WARNING: Automatically generated; only changes within splicers preserved
9 //
10 // babel-version = 0.10.2
11 //
12
13 #ifndef included_MPQC_IntegralEvaluator2_Impl_hh
14 #define included_MPQC_IntegralEvaluator2_Impl_hh
15
16 #ifndef included_sidl_cxx_hh
17 #include "sidl_cxx.hh"
18 #endif
19 #ifndef included_MPQC_IntegralEvaluator2_IOR_h
20 #include "MPQC_IntegralEvaluator2_IOR.h"
21 #endif
22 //
23 // Includes for all method dependencies.
24 //
25 #ifndef included_Chemistry_QC_GaussianBasis_DerivCenters_hh
26 #include "Chemistry_QC_GaussianBasis_DerivCenters.hh"
27 #endif
28 #ifndef included_Chemistry_QC_GaussianBasis_Molecular_hh
29 #include "Chemistry_QC_GaussianBasis_Molecular.hh"
30 #endif
31 #ifndef included_MPQC_IntegralEvaluator2_hh
32 #include "MPQC_IntegralEvaluator2.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.IntegralEvaluator2._includes)
43 #include <chemistry/qc/basis/gaussbas.h>
44 #include <chemistry/qc/intv3/cartitv3.h>
45 #include <chemistry/qc/intv3/intv3.h>
46 #ifdef HAVE_CINTS
47 #include <chemistry/qc/cints/cints.h>
48 #endif
49 using namespace sc;
50 // DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluator2._includes)
51
52 namespace MPQC {
53
57 class IntegralEvaluator2_impl
58 // DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluator2._inherits)
59
70 // Put additional inheritance here...
71 // DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluator2._inherits)
72 {
73
74 private:
75 // Pointer back to IOR.
76 // Use this to dispatch back through IOR vtable.
77 IntegralEvaluator2 self;
78
79 // DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluator2._implementation)
80 Chemistry::Molecule molecule_;
81 std::string evaluator_label_;
82 Ref<GaussianBasisSet> bs1_, bs2_;
83 Ref<Integral> integral_;
84 Ref<OneBodyInt> eval_;
85 Ref<OneBodyDerivInt> deriv_eval_;
86 int max_nshell2_;
87 int maxam_;
88 sidl::array<double> sidl_buffer_;
89 const double *sc_buffer_;
90 double *temp_buffer_;
91 double *buf_;
92 enum { one_body, one_body_deriv};
93 int int_type_;
94 int deriv_level_;
95 std::string package_;
96 int **reorder_;
97 Chemistry::QC::GaussianBasis::DerivCenters deriv_centers_;
98
99 void reorder_intv3(int64_t, int64_t);
100 void initialize_reorder_intv3();
101 void reorder_doublet( sc::GaussianShell*, sc::GaussianShell*, int, int, int );
102 // DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluator2._implementation)
103
104 private:
105 // private default constructor (required)
106 IntegralEvaluator2_impl()
107 {}
108
109 public:
110 // sidl constructor (required)
111 // Note: alternate Skel constructor doesn't call addref()
112 // (fixes bug #275)
113 IntegralEvaluator2_impl( struct MPQC_IntegralEvaluator2__object * s ) :
114 self(s,true) { _ctor(); }
115
116 // user defined construction
117 void _ctor();
118
119 // virtual destructor (required)
120 virtual ~IntegralEvaluator2_impl() { _dtor(); }
121
122 // user defined destruction
123 void _dtor();
124
125 // static class initializer
126 static void _load();
127
128 public:
129
133 void
134 set_integral_package (
135 /* in */ const ::std::string& label
136 )
137 throw ()
138 ;
139
140
148 void
149 initialize (
150 /* in */ ::Chemistry::QC::GaussianBasis::Molecular bs1,
151 /* in */ ::Chemistry::QC::GaussianBasis::Molecular bs2,
152 /* in */ const ::std::string& label,
153 /* in */ int64_t max_deriv
154 )
155 throw ()
156 ;
157
158
163 void*
164 get_buffer() throw ()
165 ;
166
173 void
174 set_derivcenters (
175 /* in */ ::Chemistry::QC::GaussianBasis::DerivCenters dc
176 )
177 throw ()
178 ;
179
180
188 void
189 compute (
190 /* in */ int64_t shellnum1,
191 /* in */ int64_t shellnum2,
192 /* in */ int64_t deriv_level,
193 /* in */ ::Chemistry::QC::GaussianBasis::DerivCenters deriv_ctr
194 )
195 throw ()
196 ;
197
198
208 ::sidl::array<double>
209 compute_array (
210 /* in */ int64_t shellnum1,
211 /* in */ int64_t shellnum2,
212 /* in */ int64_t deriv_level,
213 /* in */ ::Chemistry::QC::GaussianBasis::DerivCenters deriv_ctr
214 )
215 throw ()
216 ;
217
218 }; // end class IntegralEvaluator2_impl
219
220 } // end namespace MPQC
221
222 // DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluator2._misc)
223 // Put miscellaneous things here...
224 // DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluator2._misc)
225
226 #endif