MPQC 2.3.1
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
41namespace sc {
42
45class 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
72public:
73
75 MP2R12Energy(Ref<R12IntEval>& r12eval, LinearR12::StandardApproximation stdapp, int debug);
77
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
125 double energy();
126
147
148};
149
150}
151
152#endif
153
154// Local Variables:
155// mode: c++
156// c-file-style: "CLJ"
157// End:
158
159
static std::ostream & out0()
Return an ostream that writes from node 0.
Class MP2R12Energy is the object that computes and maintains MP2-R12 energies.
Definition mp2r12_energy.h:45
RefSCVector emp2_ab() const
Returns the vector of MP2 alpha-beta pair energies.
void print(std::ostream &o=ExEnv::out0()) const
Print the object.
RefSCMatrix C_ab()
Returns the matrix of amplitudes of alpha-beta r12-multiplied occupied orbital pairs in the first-ord...
RefSCVector er12_aa() const
Returns the vector of R12 corrections to MP2-R12 alpha-alpha pair energies.
double energy()
Returns total MP2-R12 correlation energy.
RefSCMatrix T2_aa()
Returns the matrix of amplitudes of alpha-alpha virtuals orbital pairs in the first-order pair functi...
bool gbc() const
Returns whether Generalized Brillouin Condition (GBC) was used in evaluation of the MP2-R12 intermedi...
RefSCVector er12_ab() const
Returns the vector of R12 correction to MP2-R12 alpha-beta pair energies.
RefSCMatrix C_aa()
Returns the matrix of amplitudes of alpha-alpha r12-multiplied occupied orbital pairs in the first-or...
RefSCVector emp2_aa() const
Returns the vector of MP2 alpha-alpha pair energies.
RefSCVector emp2r12_ab() const
Returns the vector of MP2-R12 alpha-beta pair energies.
bool ebc() const
Returns whether Extended Brillouin Condition (EBC) was used in evaluation of the MP2-R12 intermediate...
void save_data_state(StateOut &)
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR ...
void compute_pair_function_ab(int ij, const Ref< TwoBodyGrid > &tbgrid)
Computes values of the alpha-beta pair function ij on tbgrid.
RefSCMatrix T2_ab()
Returns the matrix of amplitudes of alpha-beta virtuals orbital pairs in the first-order pair functio...
RefSCVector emp2r12_aa() const
Returns the vector of MP2-R12 alpha-alpha pair energies.
void compute()
Computes the first-order R12 wave function and MP2-R12 energy.
double compute_pair_function_aa(int ij, const SCVector3 &r1, const SCVector3 &r2)
Computes the value of the alpha-alpha pair function ij when electrons 1 and 2 reside at r1 and r2.
double compute_pair_function_ab(int ij, const SCVector3 &r1, const SCVector3 &r2)
Computes the value of the alpha-beta pair function ij when electrons 1 and 2 reside at r1 and r2.
void compute_pair_function_aa(int ij, const Ref< TwoBodyGrid > &tbgrid)
Computes values of the alpha-alpha pair function ij on tbgrid.
The RefSCDimension class is a smart pointer to an SCDimension specialization.
Definition dim.h:156
The RefSCMatrix class is a smart pointer to an SCMatrix specialization.
Definition matrix.h:135
The RefSCVector class is a smart pointer to an SCVector specialization.
Definition matrix.h:55
A template class that maintains references counts.
Definition ref.h:332
Definition vector3.h:46
Base class for objects that can save/restore state.
Definition state.h:46
Restores objects that derive from SavableState.
Definition statein.h:70
Serializes objects that derive from SavableState.
Definition stateout.h:61

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