MPQC  2.3.1
intv3.h
1 //
2 // intv3.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 // these provide integrals using the libintv2 routines
29 
30 #ifndef _chemistry_qc_intv3_intv3_h
31 #define _chemistry_qc_intv3_intv3_h
32 
33 #include <chemistry/qc/basis/integral.h>
34 
35 namespace sc {
36 
37 class SphericalTransformV3;
38 class ISphericalTransformV3;
39 
41 class IntegralV3 : public Integral {
42  private:
43  int maxl_;
44  SphericalTransformV3 ***st_;
45  ISphericalTransformV3 ***ist_;
46 
47  void free_transforms();
48  void initialize_transforms();
49  public:
51  const Ref<GaussianBasisSet> &b2=0,
52  const Ref<GaussianBasisSet> &b3=0,
53  const Ref<GaussianBasisSet> &b4=0);
55  IntegralV3(const Ref<KeyVal>&);
56  ~IntegralV3();
57 
59 
60  Integral* clone();
61 
66  int inv=0,
67  int subl=-1);
69  int inv=0, int subl=-1);
70 
72 
74 
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78 
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90 
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102 
104 
105  void set_basis(const Ref<GaussianBasisSet> &b1,
106  const Ref<GaussianBasisSet> &b2 = 0,
107  const Ref<GaussianBasisSet> &b3 = 0,
108  const Ref<GaussianBasisSet> &b4 = 0);
109 };
110 
111 }
112 
113 #endif
114 
115 // Local Variables:
116 // mode: c++
117 // c-file-style: "CLJ"
118 // End:

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