MPQC  3.0.0-alpha
ccsdtq_t3.h
1 //
2 // ccsdtq_t3.h --- computes the T3 residual vector for CCSDTQ
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_ccsdtq_t3_h
29 #define _chemistry_qc_ccr12_ccsdtq_t3_h
30 
31 #include <chemistry/qc/ccr12/ccr12_info.h>
32 
33 namespace sc {
34 
35 class CCSDTQ_T3 {
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_34(); //z->t1(),z->v2()=>in.at(2)
47  void smith_1_3(); //z->t1(),in.at(2)=>in.at(1)
48  void smith_1_20(); //z->t1(),z->v2()=>in.at(1)
49  void smith_1_47(); //z->t2(),z->v2()=>in.at(1)
50  void smith_0_1(Ref<Tensor>&); //z->t3(),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_22(); //z->t1(),z->v2()=>in.at(1)
54  void smith_1_49(); //z->t2(),z->v2()=>in.at(1)
55  void smith_0_2(Ref<Tensor>&); //z->t3(),in.at(1)=>out
56  void offset_smith_0_4();
57  void offset_smith_1_4();
58  void smith_1_4_0(); //z->f1()=>in.at(2)
59  void smith_2_36(); //z->t1(),z->v2()=>in.at(2)
60  void smith_1_4(); //z->t3(),in.at(2)=>in.at(1)
61  void offset_smith_1_11();
62  void smith_1_11_0(); //z->v2()=>in.at(2)
63  void smith_2_19(); //z->t1(),z->v2()=>in.at(2)
64  void smith_2_41(); //z->t2(),z->v2()=>in.at(2)
65  void smith_1_11(); //z->t2(),in.at(2)=>in.at(1)
66  void offset_smith_1_18();
67  void offset_smith_2_18();
68  void smith_2_18_0(); //z->v2()=>in.at(3)
69  void smith_3_33(); //z->t1(),z->v2()=>in.at(3)
70  void smith_2_18(); //z->t2(),in.at(3)=>in.at(2)
71  void smith_2_38(); //z->t3(),z->v2()=>in.at(2)
72  void smith_1_18(); //z->t1(),in.at(2)=>in.at(1)
73  void offset_smith_1_23();
74  void smith_1_23_0(); //z->v2()=>in.at(2)
75  void smith_2_37(); //z->t1(),z->v2()=>in.at(2)
76  void smith_1_23(); //z->t3(),in.at(2)=>in.at(1)
77  void smith_1_25(); //z->t3(),z->v2()=>in.at(1)
78  void smith_1_46(); //z->t4(),z->v2()=>in.at(1)
79  void smith_0_4(Ref<Tensor>&); //z->t1(),in.at(1)=>out
80  void offset_smith_0_5();
81  void smith_0_5_0(); //z->v2()=>in.at(1)
82  void offset_smith_1_5();
83  void smith_1_5_0(); //z->f1()=>in.at(2)
84  void smith_2_40(); //z->t1(),z->v2()=>in.at(2)
85  void smith_1_5(); //z->t2(),in.at(2)=>in.at(1)
86  void offset_smith_1_9();
87  void smith_1_9_0(); //z->v2()=>in.at(2)
88  void offset_smith_2_16();
89  void smith_2_16_0(); //z->v2()=>in.at(3)
90  void smith_3_32(); //z->t1(),z->v2()=>in.at(3)
91  void smith_2_16(); //z->t1(),in.at(3)=>in.at(2)
92  void smith_2_43(); //z->t2(),z->v2()=>in.at(2)
93  void smith_1_9(); //z->t1(),in.at(2)=>in.at(1)
94  void offset_smith_1_10();
95  void smith_1_10_0(); //z->v2()=>in.at(2)
96  void smith_2_17(); //z->t1(),z->v2()=>in.at(2)
97  void smith_1_10(); //z->t1(),in.at(2)=>in.at(1)
98  void offset_smith_1_27();
99  void smith_1_27_0(); //z->v2()=>in.at(2)
100  void smith_2_42(); //z->t1(),z->v2()=>in.at(2)
101  void smith_1_27(); //z->t2(),in.at(2)=>in.at(1)
102  void smith_1_29(); //z->t2(),z->v2()=>in.at(1)
103  void smith_1_53(); //z->t3(),z->v2()=>in.at(1)
104  void smith_0_5(Ref<Tensor>&); //z->t2(),in.at(1)=>out
105  void offset_smith_0_6();
106  void smith_0_6_0(); //z->f1()=>in.at(1)
107  void smith_1_44(); //z->t1(),z->v2()=>in.at(1)
108  void smith_0_6(Ref<Tensor>&); //z->t4(),in.at(1)=>out
109  void offset_smith_0_8();
110  void smith_0_8_0(); //z->v2()=>in.at(1)
111  void smith_1_12(); //z->t1(),z->v2()=>in.at(1)
112  void offset_smith_1_26();
113  void smith_1_26_0(); //z->v2()=>in.at(2)
114  void smith_2_39(); //z->t1(),z->v2()=>in.at(2)
115  void smith_1_26(); //z->t2(),in.at(2)=>in.at(1)
116  void smith_1_28(); //z->t2(),z->v2()=>in.at(1)
117  void smith_1_51(); //z->t3(),z->v2()=>in.at(1)
118  void smith_0_8(Ref<Tensor>&); //z->t2(),in.at(1)=>out
119  void offset_smith_0_13();
120  void smith_0_13_0(); //z->v2()=>in.at(1)
121  void offset_smith_1_21();
122  void smith_1_21_0(); //z->v2()=>in.at(2)
123  void smith_2_35(); //z->t1(),z->v2()=>in.at(2)
124  void smith_1_21(); //z->t1(),in.at(2)=>in.at(1)
125  void smith_1_48(); //z->t2(),z->v2()=>in.at(1)
126  void smith_0_13(Ref<Tensor>&); //z->t3(),in.at(1)=>out
127  void offset_smith_0_14();
128  void smith_0_14_0(); //z->v2()=>in.at(1)
129  void smith_1_24(); //z->t1(),z->v2()=>in.at(1)
130  void smith_1_50(); //z->t2(),z->v2()=>in.at(1)
131  void smith_0_14(Ref<Tensor>&); //z->t3(),in.at(1)=>out
132  void smith_0_15(Ref<Tensor>&); //z->t3(),z->v2()=>out
133  void offset_smith_0_30();
134  void smith_0_30_0(); //z->v2()=>in.at(1)
135  void smith_1_45(); //z->t1(),z->v2()=>in.at(1)
136  void smith_0_30(Ref<Tensor>&); //z->t4(),in.at(1)=>out
137  void smith_0_31(Ref<Tensor>&); //z->t4(),z->v2()=>out
138  void offset_smith_0_52();
139  void smith_1_52(); //z->t3(),z->v2()=>in.at(1)
140  void smith_0_52(Ref<Tensor>&); //z->t2(),in.at(1)=>out
141 
142  public:
143  CCSDTQ_T3(CCR12_Info* info);
144 
145  ~CCSDTQ_T3();
146  void compute_amp(Ref<Tensor>& out);
147 
148 };
149 
150 
151 
152 }
153 
154 #endif
155 
156 
sc::Ref
A template class that maintains references counts.
Definition: ref.h:361
sc::CCSDTQ_T3
Definition: ccsdtq_t3.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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