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mp2r12_energy.h
1 //
2 // mp2r12_energy.h
3 //
4 // Copyright (C) 2003 Edward Valeev
5 //
6 // Author: Edward Valeev <edward.valeev@chemistry.gatech.edu>
7 // Maintainer: EV
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 #ifdef __GNUG__
29 #pragma interface
30 #endif
31
32 #ifndef _chemistry_qc_mbptr12_mp2r12energy_h
33 #define _chemistry_qc_mbptr12_mp2r12energy_h
34
35 #include <util/ref/ref.h>
36 #include <chemistry/qc/mbptr12/linearr12.h>
37 //#include <chemistry/qc/mbptr12/vxb_eval.h>
38 #include <chemistry/qc/mbptr12/r12int_eval.h>
39 #include <chemistry/qc/mbptr12/twobodygrid.h>
40
41 namespace sc {
42
45 class MP2R12Energy : virtual public SavableState {
46
47 Ref<R12IntEval> r12eval_;
48 LinearR12::StandardApproximation stdapprox_;
49 bool ebc_;
50 int debug_;
51 bool evaluated_;
52
53 RefSCVector er12_aa_, er12_ab_, emp2r12_aa_, emp2r12_ab_;
54 // The coefficients are stored ij by kl, where kl is the r12-multiplied pair
55 RefSCMatrix Caa_, Cab_;
56
57 double emp2tot_aa_() const;
58 double emp2tot_ab_() const;
59 double er12tot_aa_();
60 double er12tot_ab_();
61
62 // Initialize SCVectors and SCMatrices
63 void init_();
64
65 // Computes values of all 2-body products from
66 // space1 and space2 if electron 1 is at r1 and
67 // electron 2 is at r2. equiv specifies whether electrons
68 // are equivalent (same spin) or not
69 RefSCVector compute_2body_values_(bool equiv, const Ref<MOIndexSpace>& space1, const Ref<MOIndexSpace>& space2,
70 const SCVector3& r1, const SCVector3& r2) const;
71
72 public:
73
74 MP2R12Energy(StateIn&);
75 MP2R12Energy(Ref<R12IntEval>& r12eval, LinearR12::StandardApproximation stdapp, int debug);
76 ~MP2R12Energy();
77
78 void save_data_state(StateOut&);
79 void obsolete();
80 void print(std::ostream&o=ExEnv::out0()) const;
81 void print_pair_energies(bool spinadapted, std::ostream&so=ExEnv::out0());
82
83 Ref<R12IntEval> r12eval() const;
84 LinearR12::StandardApproximation stdapp() const;
87 bool gbc() const;
90 bool ebc() const;
91 void set_debug(int debug);
92 int get_debug() const;
93
94 RefSCDimension dim_aa() const;
95 RefSCDimension dim_ab() const;
96 RefSCDimension dim_s() const;
97 RefSCDimension dim_t() const;
98
100 void compute();
103 double compute_pair_function_aa(int ij, const SCVector3& r1, const SCVector3& r2);
106 double compute_pair_function_ab(int ij, const SCVector3& r1, const SCVector3& r2);
108 void compute_pair_function_aa(int ij, const Ref<TwoBodyGrid>& tbgrid);
110 void compute_pair_function_ab(int ij, const Ref<TwoBodyGrid>& tbgrid);
111
113 RefSCVector emp2_aa() const;
115 RefSCVector emp2_ab() const;
117 RefSCVector er12_aa() const;
119 RefSCVector er12_ab() const;
121 RefSCVector emp2r12_aa() const;
123 RefSCVector emp2r12_ab() const;
125 double energy();
126
131 RefSCMatrix C_aa();
136 RefSCMatrix C_ab();
141 RefSCMatrix T2_aa();
146 RefSCMatrix T2_ab();
147
148 };
149
150 }
151
152 #endif
153
154 // Local Variables:
155 // mode: c++
156 // c-file-style: "CLJ"
157 // End:
158
159