MPQC 2.3.1

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transform_factory.h
1 //
2 // transform_factory.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_transformfactory_h
33 #define _chemistry_qc_mbptr12_transformfactory_h
34
35 #include <string>
36 #include <util/ref/ref.h>
37 #include <util/group/memory.h>
38 #include <chemistry/molecule/energy.h>
39 #include <chemistry/qc/basis/integral.h>
40 #include <chemistry/qc/mbptr12/moindexspace.h>
41
42 using namespace std;
43
44 namespace sc {
45
46 class TwoBodyMOIntsTransform;
47
50 class MOIntsTransformFactory : virtual public SavableState {
51
52 public:
53
55 enum StoreMethod { mem_posix = 0, posix = 1, mem_mpi = 2, mpi = 3, mem_only = 4 };
56
57 private:
58
59 Ref<MolecularEnergy> top_mole_; // Top-level molecular energy to enable checkpointing
60
61 Ref<Integral> integral_;
62 Ref<MessageGrp> msg_;
63 Ref<MemoryGrp> mem_;
64 Ref<ThreadGrp> thr_;
65
66 Ref<MOIndexSpace> space1_;
67 Ref<MOIndexSpace> space2_;
68 Ref<MOIndexSpace> space3_;
69 Ref<MOIndexSpace> space4_;
70
71 size_t memory_;
72 bool dynamic_;
73 double print_percent_;
74 int debug_;
75 StoreMethod ints_method_;
76 std::string file_prefix_;
77
78 public:
79
80 MOIntsTransformFactory(StateIn&);
81 MOIntsTransformFactory(const Ref<Integral>& integral,
82 const Ref<MOIndexSpace>& space1, const Ref<MOIndexSpace>& space2 = 0,
83 const Ref<MOIndexSpace>& space3 = 0, const Ref<MOIndexSpace>& space4 = 0);
84 ~MOIntsTransformFactory();
85
86 void save_data_state(StateOut&);
87
89 void set_spaces(const Ref<MOIndexSpace>& space1, const Ref<MOIndexSpace>& space2 = 0,
90 const Ref<MOIndexSpace>& space3 = 0, const Ref<MOIndexSpace>& space4 = 0);
91
93 void set_top_mole(const Ref<MolecularEnergy>& top_mole) { top_mole_ = top_mole; }
95 void set_ints_method(const StoreMethod method) { ints_method_ = method; }
97 void set_file_prefix(const std::string& prefix) { file_prefix_ = prefix; }
98 void set_debug(int debug) { debug_ = debug; }
99 void set_dynamic(bool dynamic) { dynamic_ = dynamic; }
100 void set_print_percent(double print_percent) { print_percent_ = print_percent; }
101 void set_memory(size_t nbytes) { memory_ = nbytes; }
102
104 Ref<Integral> integral() const { return integral_; };
106 const StoreMethod ints_method() const { return ints_method_; }
108 const std::string file_prefix() const { return file_prefix_; }
109 const int debug() const { return debug_; }
110 const bool dynamic() const { return dynamic_; }
111 const double print_percent() const { return print_percent_; }
112 const size_t memory() const { return memory_; }
113
115 Ref<MOIndexSpace> space1() const;
117 Ref<MOIndexSpace> space2() const;
119 Ref<MOIndexSpace> space3() const;
121 Ref<MOIndexSpace> space4() const;
122
125 Ref<TwoBodyMOIntsTransform> twobody_transform_13(const std::string& id);
126
129 Ref<TwoBodyMOIntsTransform> twobody_transform_12(const std::string& id);
130
131 };
132
133 }
134
135 #include <chemistry/qc/mbptr12/transform_tbint.h>
136
137 #endif
138
139 // Local Variables:
140 // mode: c++
141 // c-file-style: "CLJ"
142 // End:
143
144