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shellpairs.h
1 //
2 // shellpairs.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_shellpairs_h
33 #define _chemistry_qc_cints_shellpairs_h
34
35 #include <util/ref/ref.h>
36 #include <chemistry/qc/basis/basis.h>
37 #include <chemistry/qc/cints/primpairs.h>
38
39 namespace sc {
40
41 class ShellPairsCints;
42
44 class ShellPairCints : virtual public SavableState {
45 int prim1_offset_;
46 int prim2_offset_;
47 Ref<PrimPairsCints> prim_pairs_;
48
49 friend void init_shell_pair(ShellPairsCints&);
50
51 public:
52 ShellPairCints(Ref<PrimPairsCints>&);
53 ShellPairCints(StateIn&);
54 ~ShellPairCints();
55
56 void save_data_state(StateOut&);
57
58 void init(const int,
59 const int);
60
61 prim_pair_t* prim_pair(int p1, int p2) const { return prim_pairs_->prim_pair(p1+prim1_offset_,p2+prim2_offset_); };
62 double prim_pair_P(int p1, int p2, int xyz) const { return prim_pairs_->P(p1+prim1_offset_,p2+prim2_offset_,xyz); };
63 double prim_pair_gamma(int p1, int p2) const { return prim_pairs_->gamma(p1+prim1_offset_,p2+prim2_offset_); };
64 double prim_pair_ovlp(int p1, int p2) const { return prim_pairs_->ovlp(p1+prim1_offset_,p2+prim2_offset_); }
65 };
66
67
69 class ShellPairsCints: virtual public SavableState {
70 Ref<GaussianBasisSet> bs1_;
71 Ref<GaussianBasisSet> bs2_;
72 Ref<PrimPairsCints> prim_pairs_;
73 Ref<ShellPairCints> shell_pair_;
74
75 public:
76 ShellPairsCints(const Ref<GaussianBasisSet>&,
77 const Ref<GaussianBasisSet>&);
78 ShellPairsCints(const Ref<ShellPairsCints>&);
79 ShellPairsCints(const Ref<KeyVal>&);
80 ShellPairsCints(StateIn&);
81
82 ~ShellPairsCints();
83
84 void save_data_state(StateOut&);
85
86 friend void init_shell_pair(ShellPairsCints&);
87 ShellPairCints* shell_pair(int si, int sj) const {
88 shell_pair_->init(bs1_->shell_to_primitive(si), bs2_->shell_to_primitive(sj));
89 return shell_pair_.pointer();
90 }
91 };
92
93 }
94
95 #endif
96
97 // Local Variables:
98 // mode: c++
99 // c-file-style: "CLJ"
100 // End: