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.