MPQC  3.0.0-alpha
r12_amps.h
1 //
2 // r12_amps.h
3 //
4 // Copyright (C) 2004 Edward Valeev
5 //
6 // Author: Edward Valeev <evaleev@vt.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 #include <stdexcept>
32 #include <math/scmat/matrix.h>
33 #include <chemistry/qc/wfn/spin.h>
34 
35 namespace sc {
36 
37  class R12IntEval;
38 
46 class R12Amplitudes : public RefCount {
47  public:
48  R12Amplitudes(const Ref<R12IntEval>& r12eval);
49  ~R12Amplitudes();
50 
51  const RefSCMatrix& T2(SpinCase2 S);
52  const RefSCMatrix& Fvv(SpinCase2 S);
53  const RefSCMatrix& Foo(SpinCase2 S);
54  const RefSCMatrix& Fov(SpinCase2 S);
55  const RefSCMatrix& Fox(SpinCase2 S);
56  const RefSCMatrix& Fvo(SpinCase2 S);
57  const RefSCMatrix& Fxo(SpinCase2 S);
58 
59  private:
60  Ref<R12IntEval> r12eval_;
61  RefSCMatrix T2_[NSpinCases2];
62  RefSCMatrix Fvv_[NSpinCases2];
63  RefSCMatrix Foo_[NSpinCases2];
64  RefSCMatrix Fov_[NSpinCases2];
65  RefSCMatrix Fox_[NSpinCases2];
66  RefSCMatrix Fvo_[NSpinCases2];
67  RefSCMatrix Fxo_[NSpinCases2];
68 
69  void compute_(SpinCase2 sc2);
70 
71 };
72 
73 }
74 
75 #endif
76 
77 // Local Variables:
78 // mode: c++
79 // c-file-style: "ETS"
80 // End:
sc::R12Amplitudes
R12Amplitudes gives the amplitudes of some R12-ansatz-related terms in wave function.
Definition: r12_amps.h:46
sc::RefSCMatrix
The RefSCMatrix class is a smart pointer to an SCMatrix specialization.
Definition: matrix.h:135
sc::Ref
A template class that maintains references counts.
Definition: ref.h:361
sc::RefCount
The base class for all reference counted objects.
Definition: ref.h:192
sc
Contains all MPQC code up to version 3.
Definition: mpqcin.h:14

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