MPQC  3.0.0-alpha
ccsd_r12_pt_right.h
1 //
2 // ccsd_r12_pt_right.h --- doubles contribution in the numerator of CCSD(T)-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_ccsd_r12_pt_right_h
29 #define _chemistry_qc_ccr12_ccsd_r12_pt_right_h
30 
31 #include <chemistry/qc/ccr12/ccr12_info.h>
32 #include <chemistry/qc/ccr12/ptnum.h>
33 
34 
35 namespace sc {
36 
37 class CCSD_R12_PT_RIGHT : public PTNum {
38 
39  protected:
40 
41  void smith_0_1(double**, const long,const long,const long,const long,const long,const long);
42  void smith_0_2(double**, const long,const long,const long,const long,const long,const long);
43  void smith_0_3(double**, const long,const long,const long,const long,const long,const long);
44 
45 
46  public:
47  CCSD_R12_PT_RIGHT(CCR12_Info* info) : PTNum(info) {};
48  ~CCSD_R12_PT_RIGHT() {};
49 
50  void compute_amp(double**,const long,const long,const long,const long,const long,const long,const long);
51 
52 };
53 
54 }
55 
56 #endif
57 
58 
sc::PTNum
PTNum is the base class for the numerator in various (T) models.
Definition: ptnum.h:38
sc::CCSD_R12_PT_RIGHT
Definition: ccsd_r12_pt_right.h:37
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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