MPQC  3.0.0-alpha
lambda_ccsd_t1.h
1 //
2 // lambda_ccsd_t1.h --- computes the L1 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_t1_h
29 #define _chemistry_qc_ccr12_lambda_ccsd_t1_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->f1()=>out
43  void smith_0_2(Ref<Tensor>&); //z->t1(),z->v2()=>out
44  void offset_smith_0_3();
45  void smith_0_3_0(); //z->f1()=>in.at(1)
46  void offset_smith_1_5();
47  void smith_1_5_0(); //z->f1()=>in.at(2)
48  void smith_2_12(); //z->t1(),z->v2()=>in.at(2)
49  void smith_1_5(); //z->t1(),in.at(2)=>in.at(1)
50  void smith_1_8(); //z->t1(),z->v2()=>in.at(1)
51  void smith_1_15(); //z->t2(),z->v2()=>in.at(1)
52  void smith_0_3(Ref<Tensor>&); //z->l1(),in.at(1)=>out
53  void offset_smith_0_4();
54  void smith_0_4_0(); //z->f1()=>in.at(1)
55  void smith_1_9(); //z->t1(),z->v2()=>in.at(1)
56  void offset_smith_1_13();
57  void smith_2_13(); //z->t1(),z->v2()=>in.at(2)
58  void smith_1_13(); //z->t1(),in.at(2)=>in.at(1)
59  void smith_0_4(Ref<Tensor>&); //z->l1(),in.at(1)=>out
60  void offset_smith_0_6();
61  void smith_1_6(); //z->t1(),z->l1()=>in.at(1)
62  void smith_1_19(); //z->t2(),z->l2()=>in.at(1)
63  void smith_0_6(Ref<Tensor>&); //z->f1(),in.at(1)=>out
64  void smith_0_7(Ref<Tensor>&); //z->l1(),z->v2()=>out
65  void offset_smith_0_10();
66  void smith_1_10(); //z->t1(),z->l1()=>in.at(1)
67  void smith_1_34(); //z->t2(),z->l2()=>in.at(1)
68  void smith_0_10(Ref<Tensor>&); //z->v2(),in.at(1)=>out
69  void offset_smith_0_11();
70  void smith_1_11(); //z->t1(),z->l1()=>in.at(1)
71  void smith_1_35(); //z->t2(),z->l2()=>in.at(1)
72  void smith_0_11(Ref<Tensor>&); //z->v2(),in.at(1)=>out
73  void offset_smith_0_14();
74  void offset_smith_1_14();
75  void smith_2_14(); //z->t1(),z->l1()=>in.at(2)
76  void smith_2_45(); //z->t2(),z->l2()=>in.at(2)
77  void smith_1_14(); //z->t1(),in.at(2)=>in.at(1)
78  void smith_1_17(); //z->t2(),z->l1()=>in.at(1)
79  void offset_smith_1_44();
80  void smith_2_44(); //z->t1(),z->l2()=>in.at(2)
81  void smith_1_44(); //z->t2(),in.at(2)=>in.at(1)
82  void smith_0_14(Ref<Tensor>&); //z->v2(),in.at(1)=>out
83  void offset_smith_0_16();
84  void smith_1_16(); //z->t2(),z->l1()=>in.at(1)
85  void offset_smith_1_37();
86  void offset_smith_2_37();
87  void smith_3_37(); //z->t1(),z->l2()=>in.at(3)
88  void smith_2_37(); //z->t1(),in.at(3)=>in.at(2)
89  void smith_2_42(); //z->t2(),z->l2()=>in.at(2)
90  void smith_1_37(); //z->t1(),in.at(2)=>in.at(1)
91  void offset_smith_1_41();
92  void smith_2_41(); //z->t1(),z->l2()=>in.at(2)
93  void smith_1_41(); //z->t2(),in.at(2)=>in.at(1)
94  void offset_smith_1_43();
95  void smith_2_43(); //z->t2(),z->l2()=>in.at(2)
96  void smith_1_43(); //z->t1(),in.at(2)=>in.at(1)
97  void smith_0_16(Ref<Tensor>&); //z->v2(),in.at(1)=>out
98  void offset_smith_0_18();
99  void smith_0_18_0(); //z->v2()=>in.at(1)
100  void offset_smith_1_18();
101  void smith_1_18_0(); //z->f1()=>in.at(2)
102  void smith_2_40(); //z->t1(),z->v2()=>in.at(2)
103  void smith_1_18(); //z->t2(),in.at(2)=>in.at(1)
104  void offset_smith_1_23();
105  void smith_1_23_0(); //z->v2()=>in.at(2)
106  void smith_2_27(); //z->t1(),z->v2()=>in.at(2)
107  void smith_1_23(); //z->t1(),in.at(2)=>in.at(1)
108  void offset_smith_1_26();
109  void offset_smith_2_26();
110  void smith_2_26_0(); //z->v2()=>in.at(3)
111  void smith_3_36(); //z->t1(),z->v2()=>in.at(3)
112  void smith_2_26(); //z->t1(),in.at(3)=>in.at(2)
113  void smith_2_38(); //z->t2(),z->v2()=>in.at(2)
114  void smith_1_26(); //z->t1(),in.at(2)=>in.at(1)
115  void offset_smith_1_30();
116  void smith_1_30_0(); //z->v2()=>in.at(2)
117  void smith_2_39(); //z->t1(),z->v2()=>in.at(2)
118  void smith_1_30(); //z->t2(),in.at(2)=>in.at(1)
119  void smith_1_31(); //z->t2(),z->v2()=>in.at(1)
120  void smith_0_18(Ref<Tensor>&); //z->l2(),in.at(1)=>out
121  void smith_0_21(Ref<Tensor>&); //z->l2(),z->v2()=>out
122  void offset_smith_0_22();
123  void smith_1_22(); //z->t1(),z->l2()=>in.at(1)
124  void smith_0_22(Ref<Tensor>&); //z->v2(),in.at(1)=>out
125  void offset_smith_0_24();
126  void smith_1_24(); //z->t1(),z->l2()=>in.at(1)
127  void smith_0_24(Ref<Tensor>&); //z->v2(),in.at(1)=>out
128  void offset_smith_0_25();
129  void smith_1_25(); //z->t1(),z->l2()=>in.at(1)
130  void smith_0_25(Ref<Tensor>&); //z->v2(),in.at(1)=>out
131  void offset_smith_0_28();
132  void offset_smith_1_28();
133  void smith_2_28(); //z->t1(),z->l2()=>in.at(2)
134  void smith_1_28(); //z->t1(),in.at(2)=>in.at(1)
135  void smith_1_32(); //z->t2(),z->l2()=>in.at(1)
136  void smith_0_28(Ref<Tensor>&); //z->v2(),in.at(1)=>out
137  void offset_smith_0_29();
138  void offset_smith_1_29();
139  void smith_2_29(); //z->t1(),z->l2()=>in.at(2)
140  void smith_1_29(); //z->t1(),in.at(2)=>in.at(1)
141  void smith_1_33(); //z->t2(),z->l2()=>in.at(1)
142  void smith_0_29(Ref<Tensor>&); //z->v2(),in.at(1)=>out
143 
144  public:
145  LAMBDA_CCSD_T1(CCR12_Info* info);
146  ~LAMBDA_CCSD_T1();
147 
148  void compute_amp(Ref<Tensor>& out);
149 
150 };
151 
152 
153 
154 }
155 
156 #endif
157 
158 
sc::Ref
A template class that maintains references counts.
Definition: ref.h:361
sc::LAMBDA_CCSD_T1
Definition: lambda_ccsd_t1.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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