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obintv3.h
1 //
2 // obintv3.h
3 //
4 // Copyright (C) 1996 Limit Point Systems, Inc.
5 //
6 // Author: Curtis Janssen <cljanss@limitpt.com>
7 // Maintainer: LPS
8 //
9 // This file is part of the SC Toolkit.
10 //
11 // The SC Toolkit is free software; you can redistribute it and/or modify
12 // it under the terms of the GNU Library General Public License as published by
13 // the Free Software Foundation; either version 2, or (at your option)
14 // any later version.
15 //
16 // The SC Toolkit is distributed in the hope that it will be useful,
17 // but WITHOUT ANY WARRANTY; without even the implied warranty of
18 // MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
19 // GNU Library General Public License for more details.
20 //
21 // You should have received a copy of the GNU Library General Public License
22 // along with the SC Toolkit; see the file COPYING.LIB. If not, write to
23 // the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
24 //
25 // The U.S. Government is granted a limited license as per AL 91-7.
26 //
27
28 #ifndef _chemistry_qc_intv3_obintv3_h
29 #define _chemistry_qc_intv3_obintv3_h
30
31 #include <chemistry/qc/basis/obint.h>
32 #include <chemistry/qc/intv3/int1e.h>
33
34 namespace sc {
35
36 // /////////////////////////////////////////////////////////////////////////
37
41 class OneBodyIntV3 : public OneBodyInt {
42 protected:
43 Ref<Int1eV3> int1ev3_;
44 typedef void (Int1eV3::*IntegralFunction)(int,int);
45 IntegralFunction intfunc_;
46 public:
47 OneBodyIntV3(Integral*,
48 const Ref<GaussianBasisSet>&, const Ref<GaussianBasisSet>&,
49 IntegralFunction);
50 ~OneBodyIntV3();
51 void compute_shell(int,int);
52 bool cloneable();
53 Ref<OneBodyInt> clone();
54 };
55
56 class PointChargeIntV3 : public OneBodyInt
57 {
58 protected:
59 Ref<Int1eV3> int1ev3_;
60 Ref<PointChargeData> data_;
61 public:
62 PointChargeIntV3(Integral*,
63 const Ref<GaussianBasisSet>&,
64 const Ref<GaussianBasisSet>&,
65 const Ref<PointChargeData>&);
66 ~PointChargeIntV3();
67 void compute_shell(int,int);
68 };
69
70 class EfieldDotVectorIntV3: public OneBodyInt
71 {
72 protected:
73 Ref<Int1eV3> int1ev3_;
74 Ref<EfieldDotVectorData> data_;
75 public:
76 EfieldDotVectorIntV3(Integral*,
77 const Ref<GaussianBasisSet>&,
78 const Ref<GaussianBasisSet>&,
79 const Ref<EfieldDotVectorData>&);
80 ~EfieldDotVectorIntV3();
81 void compute_shell(int,int);
82 };
83
84 class DipoleIntV3: public OneBodyInt
85 {
86 protected:
87 Ref<Int1eV3> int1ev3_;
88 Ref<DipoleData> data_;
89 public:
90 DipoleIntV3(Integral*,
91 const Ref<GaussianBasisSet>&,
92 const Ref<GaussianBasisSet>&,
93 const Ref<DipoleData>&);
94 ~DipoleIntV3();
95 void compute_shell(int,int);
96 };
97
98 // /////////////////////////////////////////////////////////////////////////
99
103 class OneBodyDerivIntV3 : public OneBodyDerivInt {
104 protected:
105 Ref<Int1eV3> int1ev3_;
106 typedef void (Int1eV3::*IntegralFunction)(int,int,int,int);
107 IntegralFunction intfunc_;
108 public:
109 OneBodyDerivIntV3(Integral*,
110 const Ref<GaussianBasisSet>&,
111 const Ref<GaussianBasisSet>&,
112 IntegralFunction);
113 ~OneBodyDerivIntV3();
114 void compute_shell(int,int,DerivCenters&);
115 void compute_shell(int,int,int);
116 };
117
118 }
119
120 #endif
121
122 // Local Variables:
123 // mode: c++
124 // c-file-style: "CLJ"
125 // End: