MPQC  3.0.0-alpha
lambda_ccsdpr12_t1.h
1 //
2 // lambda_ccsdpr12_t1.h --- computes the L1 residual vector for Lambda-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_lambda_ccsdp12_t1_h
29 #define _chemistry_qc_ccr12_lambda_ccsdp12_t1_h
30 
31 #include <chemistry/qc/ccr12/ccr12_info.h>
32 
33 namespace sc {
34 
35 class LAMBDA_CCSDPR12_T1 {
36 
37  protected:
38 
39  CCR12_Info* z;
40 
41  std::vector<Tensor*> in;
42 
43  void smith_0_1(Ref<Tensor>&); //z->t1(),z->v2()=>Ref<Tensor>&
44  void offset_smith_0_2();
45  void smith_0_2_0(); //z->f1()=>in.at(1)
46  void smith_1_5(); //z->t1(),z->v2()=>in.at(1)
47  void offset_smith_1_9();
48  void smith_2_9(); //z->t1(),z->v2()=>in.at(2)
49  void smith_1_9(); //z->t1(),in.at(2)=>in.at(1)
50  void smith_1_12(); //z->t2(),z->v2()=>in.at(1)
51  void smith_1_15(); //z->c2(),z->vr2()=>in.at(1)
52  void smith_0_2(Ref<Tensor>&); //z->l1(),in.at(1)=>Ref<Tensor>&
53  void offset_smith_0_3();
54  void smith_0_3_0(); //z->f1()=>in.at(1)
55  void smith_1_6(); //z->t1(),z->v2()=>in.at(1)
56  void offset_smith_1_10();
57  void smith_2_10(); //z->t1(),z->v2()=>in.at(2)
58  void smith_1_10(); //z->t1(),in.at(2)=>in.at(1)
59  void smith_0_3(Ref<Tensor>&); //z->l1(),in.at(1)=>Ref<Tensor>&
60  void smith_0_4(Ref<Tensor>&); //z->l1(),z->v2()=>Ref<Tensor>&
61  void offset_smith_0_7();
62  void smith_1_7(); //z->t1(),z->l1()=>in.at(1)
63  void smith_1_37(); //z->t2(),z->l2()=>in.at(1)
64  void smith_0_7(Ref<Tensor>&); //z->v2(),in.at(1)=>Ref<Tensor>&
65  void offset_smith_0_8();
66  void smith_1_8(); //z->t1(),z->l1()=>in.at(1)
67  void smith_1_38(); //z->t2(),z->l2()=>in.at(1)
68  void smith_0_8(Ref<Tensor>&); //z->v2(),in.at(1)=>Ref<Tensor>&
69  void offset_smith_0_11();
70  void offset_smith_1_11();
71  void smith_2_11(); //z->t1(),z->l1()=>in.at(2)
72  void smith_2_57(); //z->t2(),z->l2()=>in.at(2)
73  void smith_1_11(); //z->t1(),in.at(2)=>in.at(1)
74  void smith_1_14(); //z->t2(),z->l1()=>in.at(1)
75  void offset_smith_1_56();
76  void smith_2_56(); //z->t1(),z->l2()=>in.at(2)
77  void smith_1_56(); //z->t2(),in.at(2)=>in.at(1)
78  void smith_0_11(Ref<Tensor>&); //z->v2(),in.at(1)=>Ref<Tensor>&
79  void offset_smith_0_13();
80  void smith_1_13(); //z->t2(),z->l1()=>in.at(1)
81  void offset_smith_1_49();
82  void offset_smith_2_49();
83  void smith_3_49(); //z->t1(),z->l2()=>in.at(3)
84  void smith_2_49(); //z->t1(),in.at(3)=>in.at(2)
85  void smith_2_54(); //z->t2(),z->l2()=>in.at(2)
86  void smith_1_49(); //z->t1(),in.at(2)=>in.at(1)
87  void offset_smith_1_53();
88  void smith_2_53(); //z->t1(),z->l2()=>in.at(2)
89  void smith_1_53(); //z->t2(),in.at(2)=>in.at(1)
90  void offset_smith_1_55();
91  void smith_2_55(); //z->t2(),z->l2()=>in.at(2)
92  void smith_1_55(); //z->t1(),in.at(2)=>in.at(1)
93  void smith_0_13(Ref<Tensor>&); //z->v2(),in.at(1)=>Ref<Tensor>&
94  void offset_smith_0_16();
95  void smith_1_16(); //z->l1(),z->qy()=>in.at(1)
96  void offset_smith_1_61();
97  void smith_2_61(); //z->t1(),z->l2()=>in.at(2)
98  void smith_1_61(); //z->qy(),in.at(2)=>in.at(1)
99  void smith_0_16(Ref<Tensor>&); //z->v2(),in.at(1)=>Ref<Tensor>&
100  void offset_smith_0_17();
101  void smith_1_17(); //z->l1(),z->qy()=>in.at(1)
102  void offset_smith_1_62();
103  void smith_2_62(); //z->t1(),z->l2()=>in.at(2)
104  void smith_1_62(); //z->qy(),in.at(2)=>in.at(1)
105  void smith_0_17(Ref<Tensor>&); //z->v2(),in.at(1)=>Ref<Tensor>&
106  void offset_smith_0_18();
107  void smith_0_18_0(); //z->v2()=>in.at(1)
108  void offset_smith_1_23();
109  void smith_1_23_0(); //z->v2()=>in.at(2)
110  void smith_2_30(); //z->t1(),z->v2()=>in.at(2)
111  void smith_1_23(); //z->t1(),in.at(2)=>in.at(1)
112  void offset_smith_1_29();
113  void offset_smith_2_29();
114  void smith_2_29_0(); //z->v2()=>in.at(3)
115  void smith_3_48(); //z->t1(),z->v2()=>in.at(3)
116  void smith_2_29(); //z->t1(),in.at(3)=>in.at(2)
117  void smith_2_50(); //z->t2(),z->v2()=>in.at(2)
118  void smith_2_58(); //z->c2(),z->vr2()=>in.at(2)
119  void smith_1_29(); //z->t1(),in.at(2)=>in.at(1)
120  void offset_smith_1_33();
121  void smith_1_33_0(); //z->v2()=>in.at(2)
122  void smith_2_51(); //z->t1(),z->v2()=>in.at(2)
123  void smith_1_33(); //z->t2(),in.at(2)=>in.at(1)
124  void smith_1_34(); //z->t2(),z->v2()=>in.at(1)
125  void offset_smith_1_39();
126  void smith_1_39_0(); //z->v2()=>in.at(2)
127  void smith_2_59(); //z->t1(),z->v2()=>in.at(2)
128  void smith_1_39(); //z->qy(),in.at(2)=>in.at(1)
129  void smith_1_40(); //z->c2(),z->vr2()=>in.at(1)
130  void offset_smith_1_52();
131  void smith_2_52(); //z->t1(),z->v2()=>in.at(2)
132  void smith_1_52(); //z->t2(),in.at(2)=>in.at(1)
133  void offset_smith_1_60();
134  void smith_2_60(); //z->t1(),z->v2()=>in.at(2)
135  void smith_1_60(); //z->qy(),in.at(2)=>in.at(1)
136  void smith_0_18(Ref<Tensor>&); //z->l2(),in.at(1)=>Ref<Tensor>&
137  void smith_0_19(Ref<Tensor>&); //z->l2(),z->v2()=>Ref<Tensor>&
138  void offset_smith_0_20();
139  void smith_0_20_0(); //z->v2()=>in.at(1)
140  void offset_smith_1_26();
141  void smith_1_26_0(); //z->v2()=>in.at(2)
142  void smith_2_43(); //z->t1(),z->v2()=>in.at(2)
143  void smith_1_26(); //z->t1(),in.at(2)=>in.at(1)
144  void smith_1_45(); //z->t2(),z->v2()=>in.at(1)
145  void smith_0_20(Ref<Tensor>&); //z->ly(),in.at(1)=>Ref<Tensor>&
146  void smith_0_21(Ref<Tensor>&); //z->lc2(),z->vd2()=>Ref<Tensor>&
147  void offset_smith_0_22();
148  void smith_1_22(); //z->t1(),z->l2()=>in.at(1)
149  void smith_0_22(Ref<Tensor>&); //z->v2(),in.at(1)=>Ref<Tensor>&
150  void offset_smith_0_24();
151  void smith_1_24(); //z->t1(),z->l2()=>in.at(1)
152  void smith_0_24(Ref<Tensor>&); //z->v2(),in.at(1)=>Ref<Tensor>&
153  void offset_smith_0_25();
154  void smith_1_25(); //z->t1(),z->l2()=>in.at(1)
155  void smith_0_25(Ref<Tensor>&); //z->v2(),in.at(1)=>Ref<Tensor>&
156  void offset_smith_0_27();
157  void smith_1_27(); //z->t1(),z->ly()=>in.at(1)
158  void smith_0_27(Ref<Tensor>&); //z->v2(),in.at(1)=>Ref<Tensor>&
159  void offset_smith_0_28();
160  void smith_1_28(); //z->t1(),z->lc2()=>in.at(1)
161  void smith_0_28(Ref<Tensor>&); //z->vd2(),in.at(1)=>Ref<Tensor>&
162  void offset_smith_0_31();
163  void offset_smith_1_31();
164  void smith_2_31(); //z->t1(),z->l2()=>in.at(2)
165  void smith_1_31(); //z->t1(),in.at(2)=>in.at(1)
166  void smith_1_35(); //z->t2(),z->l2()=>in.at(1)
167  void smith_0_31(Ref<Tensor>&); //z->v2(),in.at(1)=>Ref<Tensor>&
168  void offset_smith_0_32();
169  void offset_smith_1_32();
170  void smith_2_32(); //z->t1(),z->l2()=>in.at(2)
171  void smith_1_32(); //z->t1(),in.at(2)=>in.at(1)
172  void smith_1_36(); //z->t2(),z->l2()=>in.at(1)
173  void smith_0_32(Ref<Tensor>&); //z->v2(),in.at(1)=>Ref<Tensor>&
174  void offset_smith_0_41();
175  void smith_1_41(); //z->l2(),z->qy()=>in.at(1)
176  void smith_0_41(Ref<Tensor>&); //z->v2(),in.at(1)=>Ref<Tensor>&
177  void offset_smith_0_42();
178  void smith_1_42(); //z->l2(),z->qy()=>in.at(1)
179  void smith_0_42(Ref<Tensor>&); //z->v2(),in.at(1)=>Ref<Tensor>&
180  void offset_smith_0_44();
181  void offset_smith_1_44();
182  void smith_2_44(); //z->t1(),z->ly()=>in.at(2)
183  void smith_1_44(); //z->t1(),in.at(2)=>in.at(1)
184  void smith_1_46(); //z->t2(),z->ly()=>in.at(1)
185  void smith_0_44(Ref<Tensor>&); //z->v2(),in.at(1)=>Ref<Tensor>&
186  void offset_smith_0_47();
187  void smith_1_47(); //z->t2(),z->ly()=>in.at(1)
188  void smith_0_47(Ref<Tensor>&); //z->v2(),in.at(1)=>Ref<Tensor>&
189 
190  public:
191  LAMBDA_CCSDPR12_T1(CCR12_Info* info);
192  ~LAMBDA_CCSDPR12_T1();
193 
194  void compute_amp(Ref<Tensor>& out);
195 
196 };
197 
198 
199 
200 }
201 
202 #endif
203 
204 
sc::Ref
A template class that maintains references counts.
Definition: ref.h:361
sc::LAMBDA_CCSDPR12_T1
Definition: lambda_ccsdpr12_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
Generated at Sun Jan 26 2020 23:23:57 for MPQC 3.0.0-alpha using the documentation package Doxygen 1.8.16.