MPQC 3.0.0-alpha
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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
33namespace sc {
34
35class 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::CCR12_Info
CCR12_Info is the compilation of members that are used in CC and CC-R12 methods.
Definition ccr12_info.h:50
sc::LAMBDA_CCSDPR12_T1
Definition lambda_ccsdpr12_t1.h:35
sc::Ref
A template class that maintains references counts.
Definition ref.h:361
sc
Contains all MPQC code up to version 3.
Definition mpqcin.h:14
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