MPQC 2.3.1
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
38namespace sc {
39
46class 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:
R12Amplitudes gives the amplitudes of some linear-R12-ansatz-related terms in wave function.
Definition r12_amps.h:46
The base class for all reference counted objects.
Definition ref.h:194
The RefSCMatrix class is a smart pointer to an SCMatrix specialization.
Definition matrix.h:135

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