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mbptr12.h
1 //
2 // mbptr12.h
3 //
4 // Copyright (C) 2001 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 #ifndef _chemistry_qc_mbptr12_mbptr12_h
29 #define _chemistry_qc_mbptr12_mbptr12_h
30
31 #ifdef __GNUC__
32 #pragma interface
33 #endif
34
35 #include <string>
36 #include <util/misc/compute.h>
37 #include <util/group/memory.h>
38 #include <util/group/message.h>
39 #include <util/group/thread.h>
40 #include <chemistry/qc/basis/obint.h>
41 #include <chemistry/qc/basis/tbint.h>
42 #include <chemistry/qc/scf/scf.h>
43 #include <chemistry/qc/mbpt/mbpt.h>
44 #include <chemistry/qc/mbptr12/linearr12.h>
45 //#include <chemistry/qc/mbptr12/vxb_eval.h>
46 #include <chemistry/qc/mbptr12/r12int_eval.h>
47 #include <chemistry/qc/mbptr12/vxb_eval_info.h>
48 #include <chemistry/qc/mbptr12/mp2r12_energy.h>
49 #include <chemistry/qc/mbptr12/twobodygrid.h>
50
51 namespace sc {
52
53 // //////////////////////////////////////////////////////////////////////////
54
55 class R12IntEval;
56 class R12IntEvalInfo;
57 class MP2R12Energy;
58
61 class MBPT2_R12: public MBPT2 {
62
63 Ref<R12IntEval> r12eval_; // the R12 intermediates evaluator
64
67 Ref<MP2R12Energy> r12a_energy_;
68 Ref<MP2R12Energy> r12ap_energy_;
69 Ref<MP2R12Energy> r12b_energy_;
70
71 Ref<GaussianBasisSet> aux_basis_; // This is the auxiliary basis set (ABS)
72 Ref<GaussianBasisSet> vir_basis_; // This is the virtuals basis set (VBS)
73 Ref<SCVector> epair_0_, epair_1_; // Singlet/triplet pair energies if spin-adapted
74 // Alpha-beta/alpha-alpha pair energies if spin-orbital
75
76 Ref<TwoBodyGrid> twopdm_grid_aa_; // The set of 2 particle positions on which to compute values of alpha-alpha 2-PDM
77 Ref<TwoBodyGrid> twopdm_grid_ab_; // The set of 2 particle positions on which to compute values of alpha-beta 2-PDM
78
79 #define ref_to_mp2r12_acc_ 100.0
80
81 double mp2_corr_energy_;
82 double r12_corr_energy_;
83 LinearR12::StandardApproximation stdapprox_;
84 LinearR12::ABSMethod abs_method_;
85 R12IntEvalInfo::StoreMethod r12ints_method_;
86 std::string r12ints_file_;
87 bool gbc_;
88 bool ebc_;
89 bool spinadapted_;
90 bool include_mp1_;
91
92 void init_variables_();
93
94 // This checks if the integral factory is suitable for R12 calculations
95 void check_integral_factory_();
96
97 // calculate the MP2-R12 energy in std approximations A and A'
98 void compute_energy_a_();
99
100 protected:
101 // implement the Compute::compute() function,
102 // overrides MBPT2::compute()
103 void compute();
104
105 public:
106 MBPT2_R12(StateIn&);
219 MBPT2_R12(const Ref<KeyVal>&);
220 ~MBPT2_R12();
221
222 void save_data_state(StateOut&);
223
224 Ref<GaussianBasisSet> aux_basis() const;
225 Ref<GaussianBasisSet> vir_basis() const;
226 bool gbc() const;
227 bool ebc() const;
228 LinearR12::ABSMethod abs_method() const;
229 LinearR12::StandardApproximation stdapprox() const;
230 bool spinadapted() const;
231 R12IntEvalInfo::StoreMethod r12ints_method() const;
232 const std::string& r12ints_file() const;
233
234 double corr_energy();
235 double r12_corr_energy();
236
237 RefSymmSCMatrix density();
238
239 void obsolete();
240 int gradient_implemented() const;
241 int value_implemented() const;
242
243 void print(std::ostream&o=ExEnv::out0()) const;
244 };
245
246 }
247
248 #endif
249
250 // Local Variables:
251 // mode: c++
252 // c-file-style: "CLJ"
253 // End: