MPQC  3.0.0-alpha
ccsdpr12_t2.h
1 //
2 // ccsdpr12_t2.h --- computes the T2 residual vector of 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_ccsdpr12_t2_h
29 #define _chemistry_qc_ccr12_ccsdpr12_t2_h
30 
31 #include <chemistry/qc/ccr12/ccr12_info.h>
32 
33 namespace sc {
34 
35 class CCSDPR12_T2 {
36 
37  protected:
38  CCR12_Info* z;
39  std::vector<Tensor*> in;
40 
41  void offset_smith_0_1();
42  void smith_0_1_0(); //z->f1()=>in.at(1)
43  void smith_1_25(); //z->t1(),z->v2()=>in.at(1)
44  void offset_smith_1_34();
45  void smith_2_34(); //z->t1(),z->v2()=>in.at(2)
46  void smith_1_34(); //z->t1(),in.at(2)=>in.at(1)
47  void smith_1_39(); //z->t2(),z->v2()=>in.at(1)
48  void smith_1_44(); //z->c2(),z->vr2()=>in.at(1)
49  void smith_0_1(Ref<Tensor>&); //z->t2(),in.at(1)=>Ref<Tensor>&
50  void offset_smith_0_2();
51  void smith_0_2_0(); //z->f1()=>in.at(1)
52  void smith_1_26(); //z->t1(),z->v2()=>in.at(1)
53  void smith_1_37(); //z->t2(),z->v2()=>in.at(1)
54  void smith_1_42(); //z->qy(),z->v2()=>in.at(1)
55  void smith_0_2(Ref<Tensor>&); //z->t2(),in.at(1)=>Ref<Tensor>&
56  void offset_smith_0_3();
57  void smith_0_3_0(); //z->f1()=>in.at(1)
58  void smith_1_17(); //z->t1(),z->v2()=>in.at(1)
59  void smith_1_40(); //z->t2(),z->v2()=>in.at(1)
60  void smith_0_3(Ref<Tensor>&); //z->qy(),in.at(1)=>Ref<Tensor>&
61  void smith_0_4(Ref<Tensor>&); //z->v2()=>Ref<Tensor>&
62  void offset_smith_0_5();
63  void smith_0_5_0(); //z->v2()=>in.at(1)
64  void offset_smith_1_7();
65  void smith_1_7_0(); //z->v2()=>in.at(2)
66  void offset_smith_2_15();
67  void smith_2_15_0(); //z->v2()=>in.at(3)
68  void smith_3_27(); //z->t1(),z->v2()=>in.at(3)
69  void smith_2_15(); //z->t1(),in.at(3)=>in.at(2)
70  void smith_2_30(); //z->c2(),z->vr2()=>in.at(2)
71  void smith_2_31(); //z->t2(),z->v2()=>in.at(2)
72  void smith_1_7(); //z->t1(),in.at(2)=>in.at(1)
73  void offset_smith_1_8();
74  void smith_1_8_0(); //z->v2()=>in.at(2)
75  void smith_2_16(); //z->t1(),z->v2()=>in.at(2)
76  void smith_1_8(); //z->t1(),in.at(2)=>in.at(1)
77  void offset_smith_1_18();
78  void smith_1_18_0(); //z->v2()=>in.at(2)
79  void smith_2_29(); //z->t1(),z->v2()=>in.at(2)
80  void smith_1_18(); //z->qy(),in.at(2)=>in.at(1)
81  void smith_1_20(); //z->c2(),z->vr2()=>in.at(1)
82  void offset_smith_1_21();
83  void smith_1_21_0(); //z->v2()=>in.at(2)
84  void smith_2_33(); //z->t1(),z->v2()=>in.at(2)
85  void smith_1_21(); //z->t2(),in.at(2)=>in.at(1)
86  void smith_1_22(); //z->t2(),z->v2()=>in.at(1)
87  void offset_smith_1_28();
88  void smith_2_28(); //z->t1(),z->v2()=>in.at(2)
89  void smith_1_28(); //z->qy(),in.at(2)=>in.at(1)
90  void offset_smith_1_35();
91  void smith_2_35(); //z->t1(),z->v2()=>in.at(2)
92  void smith_1_35(); //z->t2(),in.at(2)=>in.at(1)
93  void smith_0_5(Ref<Tensor>&); //z->t1(),in.at(1)=>Ref<Tensor>&
94  void offset_smith_0_6();
95  void smith_0_6_0(); //z->v2()=>in.at(1)
96  void smith_1_9(); //z->t1(),z->v2()=>in.at(1)
97  void smith_0_6(Ref<Tensor>&); //z->t1(),in.at(1)=>Ref<Tensor>&
98  void offset_smith_0_10();
99  void smith_0_10_0(); //z->v2()=>in.at(1)
100  void offset_smith_1_23();
101  void smith_1_23_0(); //z->v2()=>in.at(2)
102  void smith_2_32(); //z->t1(),z->v2()=>in.at(2)
103  void smith_1_23(); //z->t1(),in.at(2)=>in.at(1)
104  void smith_1_38(); //z->t2(),z->v2()=>in.at(1)
105  void smith_1_43(); //z->c2(),z->vr2()=>in.at(1)
106  void smith_0_10(Ref<Tensor>&); //z->t2(),in.at(1)=>Ref<Tensor>&
107  void offset_smith_0_11();
108  void smith_0_11_0(); //z->v2()=>in.at(1)
109  void smith_1_24(); //z->t1(),z->v2()=>in.at(1)
110  void smith_1_36(); //z->t2(),z->v2()=>in.at(1)
111  void smith_1_41(); //z->qy(),z->v2()=>in.at(1)
112  void smith_0_11(Ref<Tensor>&); //z->t2(),in.at(1)=>Ref<Tensor>&
113  void smith_0_12(Ref<Tensor>&); //z->t2(),z->v2()=>Ref<Tensor>&
114  void offset_smith_0_13();
115  void smith_0_13_0(); //z->v2()=>in.at(1)
116  void smith_1_19(); //z->t1(),z->v2()=>in.at(1)
117  void smith_0_13(Ref<Tensor>&); //z->qy(),in.at(1)=>Ref<Tensor>&
118  void smith_0_14(Ref<Tensor>&); //z->c2(),z->vr2()=>Ref<Tensor>&
119 
120  public:
121  CCSDPR12_T2(CCR12_Info* info);
122  ~CCSDPR12_T2();
123 
124  void compute_amp(Ref<Tensor>& out);
125 
126 };
127 
128 
129 
130 }
131 
132 #endif
133 
134 
sc::Ref
A template class that maintains references counts.
Definition: ref.h:361
sc::CCSDPR12_T2
Definition: 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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