MPQC  3.0.0-alpha
ccsd_sub_r12.h
1 //
2 // ccsd_sub_r12.h : Base class for (2)R12 family of methods
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 #pragma once
29 #ifndef __chemistry_qc_ccr12_ccsd_sub_r12_h
30 #define __chemistry_qc_ccr12_ccsd_sub_r12_h
31 
32 #include <chemistry/qc/ccr12/ccr12_info.h>
33 #include <cassert>
34 
35 namespace sc {
36 
38 class CCSD_Sub_R12 : public RefCount {
39 
40  protected:
41  CCR12_Info* z;
42  Ref<Tensor> tildeV_;
43  Ref<Tensor> intermediate_;
44  Ref<Tensor> energy_;
45 
46  void denom_contraction() { z->denom_contraction(tildeV_, intermediate_); };
47 
48  public:
49  CCSD_Sub_R12(CCR12_Info* inz, const bool do_init) : z(inz) {
50  intermediate_ = new Tensor("intermediate", z->mem());
51  energy_ = new Tensor("energy", z->mem());
52  if (do_init) {
53  tildeV_ = new Tensor("tildeV", z->mem());
54  z->offset_gt2(tildeV_, false);
55  }
56  z->offset_gt2(intermediate_, false);
57  z->offset_e(energy_);
58  };
59 
60  virtual ~CCSD_Sub_R12() {};
61  virtual double compute() = 0;
62 };
63 
64 }
65 
66 #endif
67 
sc::Tensor
Definition: tensor.h:49
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::CCSD_Sub_R12
CCSD_Sub_R12 is the base class for some (2)R12 methods.
Definition: ccsd_sub_r12.h:38
sc
Contains all MPQC code up to version 3.
Definition: mpqcin.h:14
sc::CCR12_Info
CCR12_Info is the compilation of members that are used in CC and CC-R12 methods.
Definition: ccr12_info.h:50

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