MPQC  3.0.0-alpha
ccsd_2q_right.h
1 //
2 // ccsd_2q_right.h --- a numerator of the (2)Q correction to CCSD
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_ccsd_2q_right_h
29 #define _chemistry_qc_ccr12_ccsd_2q_right_h
30 
31 #include <chemistry/qc/ccr12/ccr12_info.h>
32 #include <chemistry/qc/ccr12/parenthesis2tnum.h>
33 
34 namespace sc {
35 
37 
38  protected:
39  void offset_smith_0_1();
40  void offset_smith_1_1();
41  void smith_1_1_0(); //z->v2()=>in.at(2)
42  void offset_smith_2_4();
43  void smith_2_4_0(); //z->v2()=>in.at(3)
44  void smith_3_8(); //z->t1(),z->v2()=>in.at(3)
45  void smith_2_4(); //z->t1(),in.at(3)=>in.at(2)
46  void smith_2_13(); //z->t2(),z->v2()=>in.at(2)
47  void smith_1_1(); //z->t2(),in.at(2)=>in.at(1x0)
48  void offset_smith_1_2();
49  void smith_1_2_0(); //z->v2()=>in.at(2)
50  void offset_smith_2_5();
51  void smith_2_5_0(); //z->v2()=>in.at(3)
52  void smith_3_10(); //z->t1(),z->v2()=>in.at(3)
53  void smith_2_5(); //z->t1(),in.at(3)=>in.at(2)
54  void smith_2_7(); //z->t1(),z->v2()=>in.at(2)
55  void smith_2_12(); //z->t2(),z->v2()=>in.at(2)
56  void smith_1_2(); //z->t2(),in.at(2)=>in.at(1x0)
57  void smith_0_1(double*,const long,const long,const long,const long,const long,const long,const long,const long);
58  void offset_smith_0_3();
59  void offset_smith_1_3();
60  void smith_1_3_0(); //z->v2()=>in.at(2)
61  void smith_2_6(); //z->t1(),z->v2()=>in.at(2)
62  void offset_smith_2_9();
63  void smith_3_9(); //z->t1(),z->t1()=>in.at(3)
64  void smith_2_9(); //z->v2(),in.at(3)=>in.at(2)
65  void smith_2_11(); //z->t2(),z->v2()=>in.at(2)
66  void smith_1_3(); //z->t2(),in.at(2)=>in.at(1x1)
67  void smith_0_3(double*,const long,const long,const long,const long,const long,const long,const long,const long);
68 
69  public:
71 
72  void compute_amp(double*,const long,const long,const long,const long,const long,const long,const long,const long,const long);
73 
74 };
75 
76 
77 
78 }
79 
80 #endif
81 
82 
sc::Parenthesis2tNum
PTNum is the base class for the numerator in various (2)T/(2)Q models.
Definition: parenthesis2tnum.h:38
sc::CCSD_2Q_RIGHT
Definition: ccsd_2q_right.h:36
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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