MPQC 2.3.1

- Main Page
- Related Pages
- Classes
- Files

- File List

r12_amps.h
1 //
2 // r12_amps.h
3 //
4 // Copyright (C) 2004 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 #ifndef _chemistry_qc_mbptr12_r12amps_h
29 #define _chemistry_qc_mbptr12_r12amps_h
30
31 #ifdef __GNUC__
32 #pragma interface
33 #endif
34
35 #include <stdexcept>
36 #include <chemistry/qc/mbptr12/moindexspace.h>
37
38 namespace sc {
39
46 class R12Amplitudes : public RefCount {
47
48 RefSCMatrix T2_aa_, T2_ab_;
49 RefSCMatrix Rvv_aa_, Rvv_ab_;
50 RefSCMatrix Roo_aa_, Roo_ab_;
51 RefSCMatrix Rvo_aa_, Rvo_ab_;
52 RefSCMatrix Rxo_aa_, Rxo_ab_;
53
54 public:
55 R12Amplitudes(const RefSCMatrix& T2_aa, const RefSCMatrix& T2_ab,
56 const RefSCMatrix& Rvv_aa, const RefSCMatrix& Rvv_ab,
57 const RefSCMatrix& Roo_aa, const RefSCMatrix& Roo_ab,
58 const RefSCMatrix& Rvo_aa, const RefSCMatrix& Rvo_ab,
59 const RefSCMatrix& Rxo_aa, const RefSCMatrix& Rxo_ab)
60 {
61 T2_aa_ = Rvv_aa; T2_ab_ = Rvv_ab;
62 Rvv_aa_ = Rvv_aa; Rvv_ab_ = Rvv_ab;
63 Roo_aa_ = Roo_aa; Roo_ab_ = Roo_ab;
64 Rvo_aa_ = Rvo_aa; Rvo_ab_ = Rvo_ab;
65 Rxo_aa_ = Rxo_aa; Rxo_ab_ = Rxo_ab;
66 }
67 ~R12Amplitudes() {};
68
69 const RefSCMatrix T2_aa() const;
70 const RefSCMatrix T2_ab() const;
71 const RefSCMatrix Rvv_aa() const;
72 const RefSCMatrix Rvv_ab() const;
73 const RefSCMatrix Roo_aa() const;
74 const RefSCMatrix Roo_ab() const;
75 const RefSCMatrix Rvo_aa() const;
76 const RefSCMatrix Rvo_ab() const;
77 const RefSCMatrix Rxo_aa() const;
78 const RefSCMatrix Rxo_ab() const;
79
80 };
81
82 }
83
84 #endif
85
86 // Local Variables:
87 // mode: c++
88 // c-file-style: "ETS"
89 // End: