MPQC  3.0.0-alpha
ccsd_sub_r12_left.h
1 //
2 // ccsd_sub_r12_left.h --- computes the lhs numerator of the CCSD(2)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_sub_r12_left_h
29 #define _chemistry_qc_ccr12_ccsd_sub_r12_left_h
30 
31 #include <chemistry/qc/ccr12/ccr12_info.h>
32 
33 namespace sc {
34 
35 class CCSD_SUB_R12_LEFT : public RefCount {
36 
37  protected:
38 
39  CCR12_Info* z;
40 
41  std::vector<Tensor*> in;
42 
43  void smith_0_1(Ref<Tensor>&); //z->vr2()=>Ref<Tensor>&
44  void offset_smith_0_2();
45  void smith_0_2_0(); //z->vr2()=>in.at(1)
46  void offset_smith_1_2();
47  void smith_1_2_0(); //z->f1()=>in.at(2)
48  void smith_2_5(); //z->t1(),z->v2()=>in.at(2)
49  void smith_1_2(); //z->fx(),in.at(2)=>in.at(1)
50  void smith_0_2(Ref<Tensor>&); //z->l1(),in.at(1)=>Ref<Tensor>&
51  void offset_smith_0_3();
52  void smith_1_3(); //z->l1(),z->fx()=>in.at(1)
53  void smith_0_3(Ref<Tensor>&); //z->v2(),in.at(1)=>Ref<Tensor>&
54  void offset_smith_0_6();
55  void offset_smith_1_6();
56  void smith_2_6(); //z->l1(),z->fx()=>in.at(2)
57  void smith_1_6(); //z->t1(),in.at(2)=>in.at(1)
58  void offset_smith_1_21();
59  void smith_2_21(); //z->t2(),z->l2()=>in.at(2)
60  void smith_1_21(); //z->fx(),in.at(2)=>in.at(1)
61  void smith_0_6(Ref<Tensor>&); //z->v2(),in.at(1)=>Ref<Tensor>&
62  void offset_smith_0_7();
63  void smith_1_7(); //z->t1(),z->l1()=>in.at(1)
64  void smith_1_23(); //z->t2(),z->l2()=>in.at(1)
65  void smith_0_7(Ref<Tensor>&); //z->vr2(),in.at(1)=>Ref<Tensor>&
66  void offset_smith_0_8();
67  void smith_0_8_0(); //z->vr2()=>in.at(1)
68  void offset_smith_1_8();
69  void smith_1_8_0(); //z->f1()=>in.at(2)
70  void smith_2_12(); //z->t1(),z->v2()=>in.at(2)
71  void smith_2_19(); //z->t2(),z->v2()=>in.at(2)
72  void smith_1_8(); //z->fx(),in.at(2)=>in.at(1)
73  void offset_smith_1_9();
74  void offset_smith_2_9();
75  void smith_2_9_0(); //z->f1()=>in.at(3)
76  void smith_3_16(); //z->t1(),z->v2()=>in.at(3)
77  void smith_2_9(); //z->fx(),in.at(3)=>in.at(2)
78  void smith_1_9(); //z->t1(),in.at(2)=>in.at(1)
79  void smith_0_8(Ref<Tensor>&); //z->l2(),in.at(1)=>Ref<Tensor>&
80  void offset_smith_0_10();
81  void offset_smith_1_10();
82  void smith_1_10_0(); //z->v2()=>in.at(2)
83  void smith_2_14(); //z->t1(),z->v2()=>in.at(2)
84  void smith_1_10(); //z->l2(),in.at(2)=>in.at(1)
85  void offset_smith_1_13();
86  void smith_2_13(); //z->t1(),z->l2()=>in.at(2)
87  void smith_1_13(); //z->v2(),in.at(2)=>in.at(1)
88  void offset_smith_1_17();
89  void offset_smith_2_17();
90  void smith_3_17(); //z->t1(),z->l2()=>in.at(3)
91  void smith_2_17(); //z->t1(),in.at(3)=>in.at(2)
92  void smith_2_20(); //z->t2(),z->l2()=>in.at(2)
93  void smith_1_17(); //z->v2(),in.at(2)=>in.at(1)
94  void smith_0_10(Ref<Tensor>&); //z->fx(),in.at(1)=>Ref<Tensor>&
95  void offset_smith_0_15();
96  void smith_1_15(); //z->t1(),z->l2()=>in.at(1)
97  void smith_0_15(Ref<Tensor>&); //z->vr2(),in.at(1)=>Ref<Tensor>&
98  void offset_smith_0_18();
99  void offset_smith_1_18();
100  void smith_2_18(); //z->t1(),z->l2()=>in.at(2)
101  void smith_1_18(); //z->t1(),in.at(2)=>in.at(1)
102  void smith_1_22(); //z->t2(),z->l2()=>in.at(1)
103  void smith_0_18(Ref<Tensor>&); //z->vr2(),in.at(1)=>Ref<Tensor>&
104 
105  public:
108 
109  void compute_amp(Ref<Tensor>&);
110 
111 };
112 
113 
114 
115 }
116 
117 #endif
118 
119 
sc::Ref
A template class that maintains references counts.
Definition: ref.h:361
sc::CCSD_SUB_R12_LEFT
Definition: ccsd_sub_r12_left.h:35
sc::RefCount
The base class for all reference counted objects.
Definition: ref.h:192
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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