MPQC  3.0.0-alpha
ccsd_sub_full_r12.h
1 //
2 // ccsd_sub_full_r12.h : Valeev, Phys Chem Chem Phys 10, 106 (2008)
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 #pragma once
29 #ifndef __chemistry_qc_ccr12_ccsd_sub_full_r12_h
30 #define __chemistry_qc_ccr12_ccsd_sub_full_r12_h
31 
32 #include <chemistry/qc/ccr12/ccsd_sub_r12.h>
33 #include <chemistry/qc/ccr12/ccr12_info.h>
34 
35 namespace sc {
36 
38  protected:
39  Ref<Tensor> tildeV_dagger_; // left_hand_side
40 
41  public:
43  : CCSD_Sub_R12(inz, false) {
44  tildeV_ = right;
45  tildeV_dagger_ = left;
46  };
47 
48  ~CCSD_Sub_Full_R12() {};
49 
50  double compute() {
51  denom_contraction();
52  z->prod_iiii(tildeV_dagger_, intermediate_, energy_, false);
53  return z->get_e(energy_);
54  };
55 
56 };
57 
58 }
59 
60 #endif
61 
sc::CCSD_Sub_Full_R12
Definition: ccsd_sub_full_r12.h:37
sc::Ref
A template class that maintains references counts.
Definition: ref.h:361
sc::CCR12_Info::get_e
double get_e(const Ref< Tensor > &)
Functions used in specific (i.e. derived) CC-R12 object.
sc::CCR12_Info::prod_iiii
void prod_iiii(const Ref< Tensor > &, const Ref< Tensor > &, Ref< Tensor > &, const bool transpose=false)
utilities for Lambda contribution in fixed-amp approaches
sc::CCSD_Sub_R12
CCSD_Sub_R12 is the base class for some (2)R12 methods.
Definition: ccsd_sub_r12.h:38
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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