MPQC  3.0.0-alpha
lambda_ccsdpr12_t2.h
1 //
2 // lambda_ccsdpr12_t2.h --- computes the L2 residual vector for Lambda-CCSD(R12)
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_ccsdp12_t2_h
29 #define _chemistry_qc_ccr12_lambda_ccsdp12_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()=>Ref<Tensor>&
43  void offset_smith_0_2();
44  void smith_0_2_0(); //z->v2()=>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)=>Ref<Tensor>&
47  void smith_0_3(Ref<Tensor>&); //z->l1(),z->v2()=>Ref<Tensor>&
48  void offset_smith_0_4();
49  void smith_1_4(); //z->t1(),z->v2()=>in.at(1)
50  void smith_0_4(Ref<Tensor>&); //z->l1(),in.at(1)=>Ref<Tensor>&
51  void offset_smith_0_6();
52  void smith_1_6(); //z->t1(),z->l1()=>in.at(1)
53  void smith_1_35(); //z->t2(),z->l2()=>in.at(1)
54  void smith_0_6(Ref<Tensor>&); //z->v2(),in.at(1)=>Ref<Tensor>&
55  void offset_smith_0_7();
56  void smith_0_7_0(); //z->f1()=>in.at(1)
57  void smith_1_15(); //z->t1(),z->v2()=>in.at(1)
58  void offset_smith_1_24();
59  void smith_2_24(); //z->t1(),z->v2()=>in.at(2)
60  void smith_1_24(); //z->t1(),in.at(2)=>in.at(1)
61  void smith_1_29(); //z->t2(),z->v2()=>in.at(1)
62  void smith_1_36(); //z->gt2(),z->vr2()=>in.at(1)
63  void smith_0_7(Ref<Tensor>&); //z->l2(),in.at(1)=>Ref<Tensor>&
64  void offset_smith_0_8();
65  void smith_0_8_0(); //z->f1()=>in.at(1)
66  void smith_1_17(); //z->t1(),z->v2()=>in.at(1)
67  void offset_smith_1_26();
68  void smith_2_26(); //z->t1(),z->v2()=>in.at(2)
69  void smith_1_26(); //z->t1(),in.at(2)=>in.at(1)
70  void smith_1_31(); //z->t2(),z->v2()=>in.at(1)
71  void smith_1_38(); //z->qy(),z->v2()=>in.at(1)
72  void smith_0_8(Ref<Tensor>&); //z->l2(),in.at(1)=>Ref<Tensor>&
73  void offset_smith_0_9();
74  void smith_0_9_0(); //z->f1()=>in.at(1)
75  void smith_1_21(); //z->t1(),z->v2()=>in.at(1)
76  void smith_0_9(Ref<Tensor>&); //z->ly(),in.at(1)=>Ref<Tensor>&
77  void offset_smith_0_10();
78  void smith_0_10_0(); //z->v2()=>in.at(1)
79  void offset_smith_1_16();
80  void smith_1_16_0(); //z->v2()=>in.at(2)
81  void smith_2_25(); //z->t1(),z->v2()=>in.at(2)
82  void smith_1_16(); //z->t1(),in.at(2)=>in.at(1)
83  void smith_1_30(); //z->t2(),z->v2()=>in.at(1)
84  void smith_1_37(); //z->gt2(),z->vr2()=>in.at(1)
85  void smith_0_10(Ref<Tensor>&); //z->l2(),in.at(1)=>Ref<Tensor>&
86  void offset_smith_0_11();
87  void smith_0_11_0(); //z->v2()=>in.at(1)
88  void smith_1_19(); //z->t1(),z->v2()=>in.at(1)
89  void offset_smith_1_27();
90  void smith_2_27(); //z->t1(),z->v2()=>in.at(2)
91  void smith_1_27(); //z->t1(),in.at(2)=>in.at(1)
92  void smith_1_39(); //z->qy(),z->v2()=>in.at(1)
93  void smith_0_11(Ref<Tensor>&); //z->l2(),in.at(1)=>Ref<Tensor>&
94  void smith_0_12(Ref<Tensor>&); //z->l2(),z->v2()=>Ref<Tensor>&
95  void offset_smith_0_13();
96  void smith_0_13_0(); //z->v2()=>in.at(1)
97  void smith_1_22(); //z->t1(),z->v2()=>in.at(1)
98  void smith_0_13(Ref<Tensor>&); //z->ly(),in.at(1)=>Ref<Tensor>&
99  void smith_0_14(Ref<Tensor>&); //z->glambda2(),z->vd2()=>Ref<Tensor>&
100  void offset_smith_0_18();
101  void smith_1_18(); //z->t1(),z->l2()=>in.at(1)
102  void smith_0_18(Ref<Tensor>&); //z->v2(),in.at(1)=>Ref<Tensor>&
103  void offset_smith_0_20();
104  void smith_1_20(); //z->t1(),z->l2()=>in.at(1)
105  void smith_0_20(Ref<Tensor>&); //z->v2(),in.at(1)=>Ref<Tensor>&
106  void offset_smith_0_23();
107  void smith_1_23(); //z->t1(),z->ly()=>in.at(1)
108  void smith_0_23(Ref<Tensor>&); //z->v2(),in.at(1)=>Ref<Tensor>&
109  void offset_smith_0_28();
110  void offset_smith_1_28();
111  void smith_2_28(); //z->t1(),z->l2()=>in.at(2)
112  void smith_1_28(); //z->t1(),in.at(2)=>in.at(1)
113  void smith_1_34(); //z->t2(),z->l2()=>in.at(1)
114  void smith_0_28(Ref<Tensor>&); //z->v2(),in.at(1)=>Ref<Tensor>&
115  void offset_smith_0_32();
116  void smith_1_32(); //z->t2(),z->l2()=>in.at(1)
117  void smith_0_32(Ref<Tensor>&); //z->v2(),in.at(1)=>Ref<Tensor>&
118  void offset_smith_0_33();
119  void smith_1_33(); //z->t2(),z->l2()=>in.at(1)
120  void smith_0_33(Ref<Tensor>&); //z->v2(),in.at(1)=>Ref<Tensor>&
121  void offset_smith_0_40();
122  void smith_1_40(); //z->l2(),z->qy()=>in.at(1)
123  void smith_0_40(Ref<Tensor>&); //z->v2(),in.at(1)=>Ref<Tensor>&
124 
125  public:
128 
129  void compute_amp(Ref<Tensor>& out);
130 
131 };
132 
133 
134 
135 }
136 
137 #endif
138 
139 
sc::Ref
A template class that maintains references counts.
Definition: ref.h:361
sc::LAMBDA_CCSDPR12_T2
Definition: lambda_ccsdpr12_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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