MPQC  2.3.1
cints.h
1 //
2 // cints.h
3 //
4 // Copyright (C) 2001 Edward Valeev
5 //
6 // Author: Edward Valeev <edward.valeev@chemistry.gatech.edu>
7 // Maintainer: EV
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 CINTS/libint routines
29 
30 #ifndef _chemistry_qc_cints_cints_h
31 #define _chemistry_qc_cints_cints_h
32 
33 #include <chemistry/qc/basis/integral.h>
34 
35 namespace sc {
36 
37 class SphericalTransformCints;
38 class ISphericalTransformCints;
39 
41 class IntegralCints : public Integral {
42  private:
43  int maxl_;
46 
47  void free_transforms();
48  void initialize_transforms();
49 
50  // Check if fully general contractions are present in any of the basis sets
51  void check_fullgencon() const;
52 
53  public:
55  const Ref<GaussianBasisSet> &b2=0,
56  const Ref<GaussianBasisSet> &b3=0,
57  const Ref<GaussianBasisSet> &b4=0);
59  IntegralCints(const Ref<KeyVal>&);
60  ~IntegralCints();
61 
63 
64  Integral* clone();
65 
67  const Ref<GaussianBasisSet> &b2 = 0,
68  const Ref<GaussianBasisSet> &b3 = 0,
69  const Ref<GaussianBasisSet> &b4 = 0);
71  const Ref<GaussianBasisSet> &b2 = 0,
72  const Ref<GaussianBasisSet> &b3 = 0,
73  const Ref<GaussianBasisSet> &b4 = 0);
74 
79  int inv=0,
80  int subl=-1);
82  int inv=0, int subl=-1);
83 
85 
87 
89 
91 
93 
95 
97 
99 
101 
103 
105 
107 
109 
111 
113 
114  void set_basis(const Ref<GaussianBasisSet> &b1,
115  const Ref<GaussianBasisSet> &b2 = 0,
116  const Ref<GaussianBasisSet> &b3 = 0,
117  const Ref<GaussianBasisSet> &b4 = 0);
118 };
119 
120 }
121 
122 #endif
123 
124 // Local Variables:
125 // mode: c++
126 // c-file-style: "CLJ"
127 // End:

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