MPQC  3.0.0-alpha
ccsd_sub_bar_r12.h
1 //
2 // ccsd_sub_bar_r12.h : Torheyden & Valeev, Phys Chem Chem Phys 10, 3410 (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_bar_r12_h
30 #define __chemistry_qc_ccr12_ccsd_sub_bar_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 
40  void compute_amp();
41  void smith_0_1(Ref<Tensor>&);
42  void smith_0_2(Ref<Tensor>&);
43 
44  public:
45  CCSD_Sub_Bar_R12(CCR12_Info* inz) : CCSD_Sub_R12(inz, true) { };
46 
47  ~CCSD_Sub_Bar_R12() {};
48 
49  double compute() {
50  compute_amp();
51  if (!z->r12world()->r12tech()->ansatz()->diag()) {
52  // ijkl ansatz
53  z->denom_contraction(tildeV_, intermediate_);
54  z->prod_iiii(tildeV_, intermediate_, energy_, true);
55  return z->get_e(energy_);
56  } else {
57  // fixed diagonal ansatz
58  const Ref<Tensor> gt2 = z->gt2();
59  intermediate_->zero();
60  z->denom_contraction(gt2, intermediate_);
61  z->prod_iiii(gt2, intermediate_, energy_, true);
62  const double bterm = z->get_e(energy_);
63  energy_->zero();
64  z->prod_iiii(tildeV_, gt2, energy_, false);
65  const double direct_en = 2.0*(z->get_e(energy_));
66  return direct_en - bterm;
67  }
68  };
69 
70 };
71 
72 }
73 
74 #endif
75 
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_Bar_R12
Definition: ccsd_sub_bar_r12.h:37
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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