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transform_ijxy.h
1 //
2 // transform_ijxy.h
3 //
4 // Copyright (C) 2004 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_transformijxy_h
33 #define _chemistry_qc_mbptr12_transformijxy_h
34
35 #include <string>
36 #include <util/ref/ref.h>
37 #include <chemistry/qc/mbptr12/transform_tbint.h>
38
39 using namespace std;
40
41 namespace sc {
42
46 class TwoBodyMOIntsTransform_ijxy : public TwoBodyMOIntsTransform {
47
48 // Initialize the MO integrals accumulator
49 void init_acc();
50 // Compute required dynamic memory for a given batch size
51 distsize_t compute_transform_dynamic_memory_(int ni) const;
52
53 public:
54
55 TwoBodyMOIntsTransform_ijxy(StateIn&);
56 TwoBodyMOIntsTransform_ijxy(const std::string& name, const Ref<MOIntsTransformFactory>& factory,
57 const Ref<MOIndexSpace>& space1, const Ref<MOIndexSpace>& space2,
58 const Ref<MOIndexSpace>& space3, const Ref<MOIndexSpace>& space4);
59 ~TwoBodyMOIntsTransform_ijxy();
60
61 void save_data_state(StateOut&);
62
64 std::string type() const { return "ijxy"; }
65
68 const size_t memgrp_blksize() const;
69
71 void compute();
73 void check_int_symm(double threshold = TwoBodyMOIntsTransform::zero_integral) const throw (ProgrammingError);
74 };
75
76 }
77
78 #endif
79
80 // Local Variables:
81 // mode: c++
82 // c-file-style: "CLJ"
83 // End:
84
85