MPQC  3.0.0-alpha
ccsd_t2.h
1 //
2 // ccsd_t2.h --- computes the T2 residual vector of CCSD
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_t2_h
29 #define _chemistry_qc_ccr12_ccsd_t2_h
30 
31 #include <chemistry/qc/ccr12/ccr12_info.h>
32 
33 namespace sc {
34 
35 class CCSD_T2 {
36 
37  protected:
38  CCR12_Info* z;
39 
40  std::vector<Tensor*> in;
41 
42  void offset_smith_0_1();
43  void smith_0_1_0(); //z->f1()=>in.at(1)
44  void offset_smith_1_3();
45  void smith_1_3_0(); //z->f1()=>in.at(2)
46  void smith_2_23(); //z->t1(),z->v2()=>in.at(2)
47  void smith_1_3(); //z->t1(),in.at(2)=>in.at(1)
48  void smith_1_16(); //z->t1(),z->v2()=>in.at(1)
49  void smith_1_31(); //z->t2(),z->v2()=>in.at(1)
50  void smith_0_1(Ref<Tensor>&); //z->t2(),in.at(1)=>out
51  void offset_smith_0_2();
52  void smith_0_2_0(); //z->f1()=>in.at(1)
53  void smith_1_18(); //z->t1(),z->v2()=>in.at(1)
54  void smith_1_29(); //z->t2(),z->v2()=>in.at(1)
55  void smith_0_2(Ref<Tensor>&); //z->t2(),in.at(1)=>out
56  void offset_smith_0_4();
57  void smith_0_4_0(); //z->v2()=>in.at(1)
58  void offset_smith_1_4();
59  void smith_1_4_0(); //z->f1()=>in.at(2)
60  void smith_2_25(); //z->t1(),z->v2()=>in.at(2)
61  void smith_1_4(); //z->t2(),in.at(2)=>in.at(1)
62  void offset_smith_1_8();
63  void smith_1_8_0(); //z->v2()=>in.at(2)
64  void offset_smith_2_14();
65  void smith_2_14_0(); //z->v2()=>in.at(3)
66  void smith_3_22(); //z->t1(),z->v2()=>in.at(3)
67  void smith_2_14(); //z->t1(),in.at(3)=>in.at(2)
68  void smith_2_27(); //z->t2(),z->v2()=>in.at(2)
69  void smith_1_8(); //z->t1(),in.at(2)=>in.at(1)
70  void offset_smith_1_9();
71  void smith_1_9_0(); //z->v2()=>in.at(2)
72  void smith_2_15(); //z->t1(),z->v2()=>in.at(2)
73  void smith_1_9(); //z->t1(),in.at(2)=>in.at(1)
74  void offset_smith_1_19();
75  void smith_1_19_0(); //z->v2()=>in.at(2)
76  void smith_2_26(); //z->t1(),z->v2()=>in.at(2)
77  void smith_1_19(); //z->t2(),in.at(2)=>in.at(1)
78  void smith_1_21(); //z->t2(),z->v2()=>in.at(1)
79  void smith_0_4(Ref<Tensor>&); //z->t1(),in.at(1)=>out
80  void smith_0_5(Ref<Tensor>&); //z->v2()=>out
81  void offset_smith_0_7();
82  void smith_0_7_0(); //z->v2()=>in.at(1)
83  void smith_1_10(); //z->t1(),z->v2()=>in.at(1)
84  void smith_0_7(Ref<Tensor>&); //z->t1(),in.at(1)=>out
85  void offset_smith_0_11();
86  void smith_0_11_0(); //z->v2()=>in.at(1)
87  void offset_smith_1_17();
88  void smith_1_17_0(); //z->v2()=>in.at(2)
89  void smith_2_24(); //z->t1(),z->v2()=>in.at(2)
90  void smith_1_17(); //z->t1(),in.at(2)=>in.at(1)
91  void smith_1_30(); //z->t2(),z->v2()=>in.at(1)
92  void smith_0_11(Ref<Tensor>&); //z->t2(),in.at(1)=>out
93  void offset_smith_0_12();
94  void smith_0_12_0(); //z->v2()=>in.at(1)
95  void smith_1_20(); //z->t1(),z->v2()=>in.at(1)
96  void smith_1_28(); //z->t2(),z->v2()=>in.at(1)
97  void smith_0_12(Ref<Tensor>&); //z->t2(),in.at(1)=>out
98  void smith_0_13(Ref<Tensor>&); //z->t2(),z->v2()=>out
99 
100  public:
101  CCSD_T2(CCR12_Info* info);
102 
103  ~CCSD_T2();
104  void compute_amp(Ref<Tensor>& out);
105 
106 };
107 
108 
109 
110 }
111 
112 #endif
113 
114 
sc::Ref
A template class that maintains references counts.
Definition: ref.h:361
sc::CCSD_T2
Definition: ccsd_t2.h:35
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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