MPQC  3.0.0-alpha
ccsd_r12.h
1 //
2 // ccsd_r12.h --- the full CCSD-R12 method
3 //
4 // Copyright (C) 2009 Toru Shiozaki
5 //
6 // Author: Toru Shiozaki <shiozaki.toru@gmail.com>
7 // Maintainer: TS
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_ccr12_ccsd_r12_h
29 #define _chemistry_qc_ccr12_ccsd_r12_h
30 
31 #include <util/state/stateio.h>
32 #include <chemistry/qc/ccr12/ccr12.h>
33 
34 namespace sc {
35 
36 class CCSD_R12: public CCR12 {
37 
38  public:
39  CCSD_R12(StateIn&);
40  CCSD_R12(const Ref<KeyVal>&);
41  ~CCSD_R12();
42 
43  protected:
44  void compute();
45 
46 };
47 
48 }
49 
50 #endif
51 
52 
sc::CCSD_R12
Definition: ccsd_r12.h:36
sc::Ref
A template class that maintains references counts.
Definition: ref.h:361
sc::StateIn
Definition: statein.h:79
sc::CCR12
CCR12 is the base class for CC and CC-R12 methods.
Definition: ccr12.h:44
sc::CCSD_R12::compute
void compute()
Recompute at least the results that have compute true and are not already computed.
sc
Contains all MPQC code up to version 3.
Definition: mpqcin.h:14

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