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primpairs.h
1 //
2 // primpairs.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 #ifdef __GNUG__
29 #pragma interface
30 #endif
31
32 #ifndef _chemistry_qc_cints_primpairs_h
33 #define _chemistry_qc_cints_primpairs_h
34
35 #include <util/ref/ref.h>
36 #include <chemistry/qc/basis/basis.h>
37
38 namespace sc {
39
40 typedef struct {
41 double P[3];
42 double gamma;
43 double ovlp;
44 } prim_pair_t;
45
47 class PrimPairsCints : public RefCount {
48 Ref<GaussianBasisSet> bs1_;
49 Ref<GaussianBasisSet> bs2_;
50 int nprim1_;
51 int nprim2_;
52 prim_pair_t *prim_pair_;
53
54 public:
55 PrimPairsCints(const Ref<GaussianBasisSet>&,
56 const Ref<GaussianBasisSet>&);
57 ~PrimPairsCints();
58
59 prim_pair_t* prim_pair(int p1, int p2) const { return prim_pair_ + p1*nprim2_ + p2; };
60 double P(int p1, int p2, int xyz) const { return prim_pair_[p1*nprim2_ + p2].P[xyz]; };
61 double gamma(int p1, int p2) const { return prim_pair_[p1*nprim2_ + p2].gamma; };
62 double ovlp(int p1, int p2) const { return prim_pair_[p1*nprim2_ + p2].ovlp; };
63
64 };
65
66 }
67
68 #endif
69
70 // Local Variables:
71 // mode: c++
72 // c-file-style: "CLJ"
73 // End: