MPQC  3.0.0-alpha
lambda_ccsd_t2.h
1 //
2 // lambda_ccsd_t2.h --- computes the L2 residual vector for Lambda-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_lambda_ccsd_t2_h
29 #define _chemistry_qc_ccr12_lambda_ccsd_t2_h
30 
31 #include <chemistry/qc/ccr12/ccr12_info.h>
32 
33 namespace sc {
34 
36 
37  protected:
38  CCR12_Info* z;
39 
40  std::vector<Tensor*> in;
41 
42  void smith_0_1(Ref<Tensor>&); //z->v2()=>out
43  void offset_smith_0_2();
44  void smith_0_2_0(); //z->f1()=>in.at(1)
45  void smith_1_5(); //z->t1(),z->v2()=>in.at(1)
46  void smith_0_2(Ref<Tensor>&); //z->l1(),in.at(1)=>out
47  void offset_smith_0_3();
48  void smith_0_3_0(); //z->v2()=>in.at(1)
49  void smith_1_6(); //z->t1(),z->v2()=>in.at(1)
50  void smith_0_3(Ref<Tensor>&); //z->l1(),in.at(1)=>out
51  void smith_0_4(Ref<Tensor>&); //z->l1(),z->v2()=>out
52  void offset_smith_0_7();
53  void smith_1_7(); //z->t1(),z->l1()=>in.at(1)
54  void smith_1_32(); //z->t2(),z->l2()=>in.at(1)
55  void smith_0_7(Ref<Tensor>&); //z->v2(),in.at(1)=>out
56  void offset_smith_0_8();
57  void smith_0_8_0(); //z->f1()=>in.at(1)
58  void offset_smith_1_10();
59  void smith_1_10_0(); //z->f1()=>in.at(2)
60  void smith_2_21(); //z->t1(),z->v2()=>in.at(2)
61  void smith_1_10(); //z->t1(),in.at(2)=>in.at(1)
62  void smith_1_15(); //z->t1(),z->v2()=>in.at(1)
63  void smith_1_26(); //z->t2(),z->v2()=>in.at(1)
64  void smith_0_8(Ref<Tensor>&); //z->l2(),in.at(1)=>out
65  void offset_smith_0_9();
66  void smith_0_9_0(); //z->f1()=>in.at(1)
67  void smith_1_17(); //z->t1(),z->v2()=>in.at(1)
68  void offset_smith_1_23();
69  void smith_2_23(); //z->t1(),z->v2()=>in.at(2)
70  void smith_1_23(); //z->t1(),in.at(2)=>in.at(1)
71  void smith_1_28(); //z->t2(),z->v2()=>in.at(1)
72  void smith_0_9(Ref<Tensor>&); //z->l2(),in.at(1)=>out
73  void offset_smith_0_11();
74  void smith_1_11(); //z->t1(),z->l2()=>in.at(1)
75  void smith_0_11(Ref<Tensor>&); //z->f1(),in.at(1)=>out
76  void offset_smith_0_12();
77  void smith_0_12_0(); //z->v2()=>in.at(1)
78  void offset_smith_1_16();
79  void smith_1_16_0(); //z->v2()=>in.at(2)
80  void smith_2_22(); //z->t1(),z->v2()=>in.at(2)
81  void smith_1_16(); //z->t1(),in.at(2)=>in.at(1)
82  void smith_1_27(); //z->t2(),z->v2()=>in.at(1)
83  void smith_0_12(Ref<Tensor>&); //z->l2(),in.at(1)=>out
84  void offset_smith_0_13();
85  void smith_0_13_0(); //z->v2()=>in.at(1)
86  void smith_1_19(); //z->t1(),z->v2()=>in.at(1)
87  void offset_smith_1_24();
88  void smith_2_24(); //z->t1(),z->v2()=>in.at(2)
89  void smith_1_24(); //z->t1(),in.at(2)=>in.at(1)
90  void smith_0_13(Ref<Tensor>&); //z->l2(),in.at(1)=>out
91  void smith_0_14(Ref<Tensor>&); //z->l2(),z->v2()=>out
92  void offset_smith_0_18();
93  void smith_1_18(); //z->t1(),z->l2()=>in.at(1)
94  void smith_0_18(Ref<Tensor>&); //z->v2(),in.at(1)=>out
95  void offset_smith_0_20();
96  void smith_1_20(); //z->t1(),z->l2()=>in.at(1)
97  void smith_0_20(Ref<Tensor>&); //z->v2(),in.at(1)=>out
98  void offset_smith_0_25();
99  void offset_smith_1_25();
100  void smith_2_25(); //z->t1(),z->l2()=>in.at(2)
101  void smith_1_25(); //z->t1(),in.at(2)=>in.at(1)
102  void smith_1_31(); //z->t2(),z->l2()=>in.at(1)
103  void smith_0_25(Ref<Tensor>&); //z->v2(),in.at(1)=>out
104  void offset_smith_0_29();
105  void smith_1_29(); //z->t2(),z->l2()=>in.at(1)
106  void smith_0_29(Ref<Tensor>&); //z->v2(),in.at(1)=>out
107  void offset_smith_0_30();
108  void smith_1_30(); //z->t2(),z->l2()=>in.at(1)
109  void smith_0_30(Ref<Tensor>&); //z->v2(),in.at(1)=>out
110 
111  public:
112  LAMBDA_CCSD_T2(CCR12_Info* info);
113  ~LAMBDA_CCSD_T2();
114 
115  void compute_amp(Ref<Tensor>& out);
116 
117 };
118 
119 
120 
121 }
122 
123 #endif
124 
125 
sc::LAMBDA_CCSD_T2
Definition: lambda_ccsd_t2.h:35
sc::Ref
A template class that maintains references counts.
Definition: ref.h:361
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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