MPQC  3.0.0-alpha
ccsdtq_t4.h
1 //
2 // ccsdtq_t4.h --- computes the T4 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_t4_h
29 #define _chemistry_qc_ccr12_ccsdtq_t4_h
30 
31 #include <chemistry/qc/ccr12/ccr12_info.h>
32 
33 namespace sc {
34 
35 class CCSDTQ_T4 {
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_43(); //z->t1(),z->v2()=>in.at(2)
47  void smith_1_3(); //z->t1(),in.at(2)=>in.at(1)
48  void smith_1_23(); //z->t1(),z->v2()=>in.at(1)
49  void smith_1_64(); //z->t2(),z->v2()=>in.at(1)
50  void smith_0_1(Ref<Tensor>&); //z->t4(),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_25(); //z->t1(),z->v2()=>in.at(1)
54  void smith_1_66(); //z->t2(),z->v2()=>in.at(1)
55  void smith_0_2(Ref<Tensor>&); //z->t4(),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_45(); //z->t1(),z->v2()=>in.at(2)
60  void smith_1_4(); //z->t4(),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_22(); //z->t1(),z->v2()=>in.at(2)
64  void smith_2_54(); //z->t2(),z->v2()=>in.at(2)
65  void smith_1_11(); //z->t3(),in.at(2)=>in.at(1)
66  void offset_smith_1_21();
67  void offset_smith_2_21();
68  void smith_2_21_0(); //z->v2()=>in.at(3)
69  void smith_3_42(); //z->t1(),z->v2()=>in.at(3)
70  void smith_2_21(); //z->t3(),in.at(3)=>in.at(2)
71  void smith_2_47(); //z->t4(),z->v2()=>in.at(2)
72  void offset_smith_2_58();
73  void smith_3_58(); //z->t2(),z->v2()=>in.at(3)
74  void smith_2_58(); //z->t2(),in.at(3)=>in.at(2)
75  void smith_1_21(); //z->t1(),in.at(2)=>in.at(1)
76  void offset_smith_1_26();
77  void smith_1_26_0(); //z->v2()=>in.at(2)
78  void smith_2_46(); //z->t1(),z->v2()=>in.at(2)
79  void smith_1_26(); //z->t4(),in.at(2)=>in.at(1)
80  void smith_1_28(); //z->t4(),z->v2()=>in.at(1)
81  void offset_smith_1_30();
82  void smith_2_30(); //z->t2(),z->v2()=>in.at(2)
83  void smith_2_56(); //z->t3(),z->v2()=>in.at(2)
84  void smith_1_30(); //z->t2(),in.at(2)=>in.at(1)
85  void smith_0_4(Ref<Tensor>&); //z->t1(),in.at(1)=>out
86  void offset_smith_0_5();
87  void smith_0_5_0(); //z->v2()=>in.at(1)
88  void offset_smith_1_5();
89  void smith_1_5_0(); //z->f1()=>in.at(2)
90  void smith_2_48(); //z->t1(),z->v2()=>in.at(2)
91  void smith_1_5(); //z->t2(),in.at(2)=>in.at(1)
92  void offset_smith_1_9();
93  void smith_1_9_0(); //z->v2()=>in.at(2)
94  void offset_smith_2_19();
95  void smith_2_19_0(); //z->v2()=>in.at(3)
96  void smith_3_41(); //z->t1(),z->v2()=>in.at(3)
97  void smith_2_19(); //z->t1(),in.at(3)=>in.at(2)
98  void smith_2_50(); //z->t2(),z->v2()=>in.at(2)
99  void smith_1_9(); //z->t1(),in.at(2)=>in.at(1)
100  void offset_smith_1_10();
101  void smith_1_10_0(); //z->v2()=>in.at(2)
102  void smith_2_20(); //z->t1(),z->v2()=>in.at(2)
103  void smith_1_10(); //z->t1(),in.at(2)=>in.at(1)
104  void offset_smith_1_33();
105  void smith_1_33_0(); //z->v2()=>in.at(2)
106  void smith_2_49(); //z->t1(),z->v2()=>in.at(2)
107  void smith_1_33(); //z->t2(),in.at(2)=>in.at(1)
108  void smith_1_34(); //z->t2(),z->v2()=>in.at(1)
109  void smith_1_74(); //z->t3(),z->v2()=>in.at(1)
110  void smith_0_5(Ref<Tensor>&); //z->t3(),in.at(1)=>out
111  void offset_smith_0_6();
112  void offset_smith_1_6();
113  void smith_1_6_0(); //z->f1()=>in.at(2)
114  void smith_2_52(); //z->t1(),z->v2()=>in.at(2)
115  void smith_1_6(); //z->t3(),in.at(2)=>in.at(1)
116  void offset_smith_1_13();
117  void smith_1_13_0(); //z->v2()=>in.at(2)
118  void offset_smith_2_31();
119  void smith_2_31_0(); //z->v2()=>in.at(3)
120  void smith_3_59(); //z->t1(),z->v2()=>in.at(3)
121  void smith_2_31(); //z->t1(),in.at(3)=>in.at(2)
122  void smith_2_63(); //z->t2(),z->v2()=>in.at(2)
123  void smith_1_13(); //z->t2(),in.at(2)=>in.at(1)
124  void offset_smith_1_14();
125  void smith_1_14_0(); //z->v2()=>in.at(2)
126  void smith_2_32(); //z->t1(),z->v2()=>in.at(2)
127  void smith_2_62(); //z->t2(),z->v2()=>in.at(2)
128  void smith_1_14(); //z->t2(),in.at(2)=>in.at(1)
129  void offset_smith_1_29();
130  void offset_smith_2_29();
131  void smith_2_29_0(); //z->v2()=>in.at(3)
132  void smith_3_60(); //z->t1(),z->v2()=>in.at(3)
133  void smith_2_29(); //z->t2(),in.at(3)=>in.at(2)
134  void smith_2_57(); //z->t3(),z->v2()=>in.at(2)
135  void smith_1_29(); //z->t1(),in.at(2)=>in.at(1)
136  void offset_smith_1_38();
137  void smith_1_38_0(); //z->v2()=>in.at(2)
138  void smith_2_55(); //z->t1(),z->v2()=>in.at(2)
139  void smith_1_38(); //z->t3(),in.at(2)=>in.at(1)
140  void smith_1_40(); //z->t3(),z->v2()=>in.at(1)
141  void smith_1_70(); //z->t4(),z->v2()=>in.at(1)
142  void smith_0_6(Ref<Tensor>&); //z->t2(),in.at(1)=>out
143  void offset_smith_0_8();
144  void smith_0_8_0(); //z->v2()=>in.at(1)
145  void smith_1_12(); //z->t1(),z->v2()=>in.at(1)
146  void offset_smith_1_36();
147  void smith_1_36_0(); //z->v2()=>in.at(2)
148  void smith_2_53(); //z->t1(),z->v2()=>in.at(2)
149  void smith_1_36(); //z->t2(),in.at(2)=>in.at(1)
150  void smith_1_37(); //z->t2(),z->v2()=>in.at(1)
151  void smith_1_72(); //z->t3(),z->v2()=>in.at(1)
152  void smith_0_8(Ref<Tensor>&); //z->t3(),in.at(1)=>out
153  void offset_smith_0_15();
154  void offset_smith_1_15();
155  void smith_1_15_0(); //z->v2()=>in.at(2)
156  void smith_2_61(); //z->t2(),z->v2()=>in.at(2)
157  void smith_1_15(); //z->t2(),in.at(2)=>in.at(1)
158  void offset_smith_1_35();
159  void smith_1_35_0(); //z->v2()=>in.at(2)
160  void smith_2_51(); //z->t1(),z->v2()=>in.at(2)
161  void smith_1_35(); //z->t3(),in.at(2)=>in.at(1)
162  void smith_1_39(); //z->t3(),z->v2()=>in.at(1)
163  void smith_1_68(); //z->t4(),z->v2()=>in.at(1)
164  void smith_0_15(Ref<Tensor>&); //z->t2(),in.at(1)=>out
165  void offset_smith_0_16();
166  void smith_0_16_0(); //z->v2()=>in.at(1)
167  void offset_smith_1_24();
168  void smith_1_24_0(); //z->v2()=>in.at(2)
169  void smith_2_44(); //z->t1(),z->v2()=>in.at(2)
170  void smith_1_24(); //z->t1(),in.at(2)=>in.at(1)
171  void smith_1_65(); //z->t2(),z->v2()=>in.at(1)
172  void smith_0_16(Ref<Tensor>&); //z->t4(),in.at(1)=>out
173  void offset_smith_0_17();
174  void smith_0_17_0(); //z->v2()=>in.at(1)
175  void smith_1_27(); //z->t1(),z->v2()=>in.at(1)
176  void smith_1_67(); //z->t2(),z->v2()=>in.at(1)
177  void smith_0_17(Ref<Tensor>&); //z->t4(),in.at(1)=>out
178  void smith_0_18(Ref<Tensor>&); //z->t4(),z->v2()=>out
179  void offset_smith_0_69();
180  void smith_1_69(); //z->t4(),z->v2()=>in.at(1)
181  void smith_0_69(Ref<Tensor>&); //z->t2(),in.at(1)=>out
182  void offset_smith_0_71();
183  void smith_1_71(); //z->t3(),z->v2()=>in.at(1)
184  void smith_0_71(Ref<Tensor>&); //z->t3(),in.at(1)=>out
185  void offset_smith_0_73();
186  void smith_1_73(); //z->t3(),z->v2()=>in.at(1)
187  void smith_0_73(Ref<Tensor>&); //z->t3(),in.at(1)=>out
188 
189  public:
190  CCSDTQ_T4(CCR12_Info* info);
191 
192  ~CCSDTQ_T4();
193  void compute_amp(Ref<Tensor>& out);
194 
195 };
196 
197 
198 
199 }
200 
201 #endif
202 
203 
sc::Ref
A template class that maintains references counts.
Definition: ref.h:361
sc::CCSDTQ_T4
Definition: ccsdtq_t4.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.