MPQC  3.0.0-alpha
ccsd_r12_t2.h
1 //
2 // ccsd_r12_t2.h --- T2 residual evaluator of the full 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_ccsd_r12_t2_h
29 #define _chemistry_qc_ccr12_ccsd_r12_t2_h
30 
31 #include <chemistry/qc/ccr12/tensor.h>
32 #include <chemistry/qc/ccr12/ccr12_info.h>
33 
34 
35 namespace sc {
36 
37 class CCSD_R12_T2 {
38 
39  protected:
40  CCR12_Info* z;
41  std::vector<Tensor*> in;
42 
43  void offset_smith_0_1();
44  void smith_0_1_0(); //z->f1()=>in.at(1)
45  void offset_smith_1_6();
46  void smith_1_6_0(); //z->f1()=>in.at(2)
47  void smith_2_37(); //z->t1(),z->v2()=>in.at(2)
48  void smith_1_6(); //z->t1(),in.at(2)=>in.at(1)
49  void smith_1_28(); //z->t1(),z->v2()=>in.at(1)
50  void smith_1_42(); //z->t2(),z->v2()=>in.at(1)
51  void smith_1_47(); //z->c2(),z->vr2()=>in.at(1)
52  void smith_0_1(Ref<Tensor>&); //z->t2(),in.at(1)=>Ref<Tensor>&
53  void offset_smith_0_2();
54  void smith_0_2_0(); //z->f1()=>in.at(1)
55  void smith_1_29(); //z->t1(),z->v2()=>in.at(1)
56  void smith_1_40(); //z->t2(),z->v2()=>in.at(1)
57  void smith_1_45(); //z->qy(),z->v2()=>in.at(1)
58  void smith_0_2(Ref<Tensor>&); //z->t2(),in.at(1)=>Ref<Tensor>&
59  void offset_smith_0_3();
60  void smith_0_3_0(); //z->f1()=>in.at(1)
61  void smith_1_20(); //z->t1(),z->v2()=>in.at(1)
62  void smith_1_43(); //z->t2(),z->v2()=>in.at(1)
63  void smith_1_49(); //z->qy(),z->v2()=>in.at(1)
64  void smith_0_3(Ref<Tensor>&); //z->qy(),in.at(1)=>Ref<Tensor>&
65  void offset_smith_0_4();
66  void smith_0_4_0(); //z->v2()=>in.at(1)
67  void offset_smith_1_4();
68  void smith_1_4_0(); //z->f1()=>in.at(2)
69  void smith_2_31(); //z->t1(),z->v2()=>in.at(2)
70  void smith_1_4(); //z->qy(),in.at(2)=>in.at(1)
71  void offset_smith_1_5();
72  void smith_1_5_0(); //z->f1()=>in.at(2)
73  void smith_2_38(); //z->t1(),z->v2()=>in.at(2)
74  void smith_1_5(); //z->t2(),in.at(2)=>in.at(1)
75  void offset_smith_1_10();
76  void smith_1_10_0(); //z->v2()=>in.at(2)
77  void offset_smith_2_18();
78  void smith_2_18_0(); //z->v2()=>in.at(3)
79  void smith_3_30(); //z->t1(),z->v2()=>in.at(3)
80  void smith_2_18(); //z->t1(),in.at(3)=>in.at(2)
81  void smith_2_33(); //z->c2(),z->vr2()=>in.at(2)
82  void smith_2_34(); //z->t2(),z->v2()=>in.at(2)
83  void smith_1_10(); //z->t1(),in.at(2)=>in.at(1)
84  void offset_smith_1_11();
85  void smith_1_11_0(); //z->v2()=>in.at(2)
86  void smith_2_19(); //z->t1(),z->v2()=>in.at(2)
87  void smith_1_11(); //z->t1(),in.at(2)=>in.at(1)
88  void offset_smith_1_21();
89  void smith_1_21_0(); //z->v2()=>in.at(2)
90  void smith_2_32(); //z->t1(),z->v2()=>in.at(2)
91  void smith_1_21(); //z->qy(),in.at(2)=>in.at(1)
92  void smith_1_23(); //z->c2(),z->vr2()=>in.at(1)
93  void offset_smith_1_24();
94  void smith_1_24_0(); //z->v2()=>in.at(2)
95  void smith_2_36(); //z->t1(),z->v2()=>in.at(2)
96  void smith_1_24(); //z->t2(),in.at(2)=>in.at(1)
97  void smith_1_25(); //z->t2(),z->v2()=>in.at(1)
98  void smith_0_4(Ref<Tensor>&); //z->t1(),in.at(1)=>Ref<Tensor>&
99  void smith_0_7(Ref<Tensor>&); //z->v2()=>Ref<Tensor>&
100  void offset_smith_0_9();
101  void smith_0_9_0(); //z->v2()=>in.at(1)
102  void smith_1_12(); //z->t1(),z->v2()=>in.at(1)
103  void smith_0_9(Ref<Tensor>&); //z->t1(),in.at(1)=>Ref<Tensor>&
104  void offset_smith_0_13();
105  void smith_0_13_0(); //z->v2()=>in.at(1)
106  void offset_smith_1_26();
107  void smith_1_26_0(); //z->v2()=>in.at(2)
108  void smith_2_35(); //z->t1(),z->v2()=>in.at(2)
109  void smith_1_26(); //z->t1(),in.at(2)=>in.at(1)
110  void smith_1_41(); //z->t2(),z->v2()=>in.at(1)
111  void smith_1_46(); //z->c2(),z->vr2()=>in.at(1)
112  void smith_0_13(Ref<Tensor>&); //z->t2(),in.at(1)=>Ref<Tensor>&
113  void offset_smith_0_14();
114  void smith_0_14_0(); //z->v2()=>in.at(1)
115  void smith_1_27(); //z->t1(),z->v2()=>in.at(1)
116  void smith_1_39(); //z->t2(),z->v2()=>in.at(1)
117  void smith_1_44(); //z->qy(),z->v2()=>in.at(1)
118  void smith_0_14(Ref<Tensor>&); //z->t2(),in.at(1)=>Ref<Tensor>&
119  void smith_0_15(Ref<Tensor>&); //z->t2(),z->v2()=>Ref<Tensor>&
120  void offset_smith_0_16();
121  void smith_0_16_0(); //z->v2()=>in.at(1)
122  void smith_1_22(); //z->t1(),z->v2()=>in.at(1)
123  void smith_1_48(); //z->qy(),z->v2()=>in.at(1)
124  void smith_0_16(Ref<Tensor>&); //z->qy(),in.at(1)=>Ref<Tensor>&
125  void smith_0_17(Ref<Tensor>&); //z->c2(),z->vr2()=>Ref<Tensor>&
126 
127  public:
128  CCSD_R12_T2(CCR12_Info* info);
129  ~CCSD_R12_T2();
130 
131  void compute_amp(Ref<Tensor>& out);
132 
133 };
134 
135 
136 
137 }
138 
139 #endif
140 
141 
sc::Ref
A template class that maintains references counts.
Definition: ref.h:361
sc::CCSD_R12_T2
Definition: ccsd_r12_t2.h:37
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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