MPQC 2.3.1
intv3/storage.h
1//
2// storage.h
3//
4// Copyright (C) 1996 Limit Point Systems, Inc.
5//
6// Author: Curtis Janssen <cljanss@limitpt.com>
7// Maintainer: LPS
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_intv3_storage_h
29#define _chemistry_qc_intv3_storage_h
30
31#ifdef __GNUC__
32#pragma interface
33#endif
34
35#ifdef __cplusplus
36
37#include <stddef.h>
38#include <util/class/class.h>
39#include <util/keyval/keyval.h>
40#include <util/container/eavlmmap.h>
41
42namespace sc {
43
44// the max shell number is 2^15 (sizeof(int) must be >= 4)
45#define SH_BITS 15 // the number of bits holding a shell index
46#define PE_BITS 1 // the number of bits holding a permutation
47
48#define SH_MASK ((1<<SH_BITS)-1)
49#define PE_MASK ((1<<PE_BITS)-1)
50
51#define SH0_SHIFT 0
52#define SH1_SHIFT (SH_BITS + SH0_SHIFT)
53#define P12_SHIFT (SH_BITS + SH1_SHIFT)
54#define P34_SHIFT (PE_BITS + P12_SHIFT)
55#define SH2_SHIFT 0
56#define SH3_SHIFT (SH_BITS + SH2_SHIFT)
57#define P13P24_SHIFT (SH_BITS + SH3_SHIFT)
59 public:
60 unsigned int sh0_sh1_p12_p34;
61 unsigned int sh2_sh3_p13p24;
62 public:
63 IntegralKey(int,int,int,int,int,int,int);
65 bool operator == (const IntegralKey &k) const {
66 return (sh0_sh1_p12_p34 == k.sh0_sh1_p12_p34)
67 && (sh2_sh3_p13p24 == k.sh2_sh3_p13p24);
68 }
69 bool operator < (const IntegralKey &k) const {
70 return ((sh0_sh1_p12_p34 < k.sh0_sh1_p12_p34)?
71 true:(sh2_sh3_p13p24 < k.sh2_sh3_p13p24));
72 }
73 int sh0() const { return (sh0_sh1_p12_p34>>SH0_SHIFT) & SH_MASK; }
74 int sh1() const { return (sh0_sh1_p12_p34>>SH1_SHIFT) & SH_MASK; }
75 int p12() const { return (sh0_sh1_p12_p34>>P12_SHIFT) & PE_MASK; }
76 int p34() const { return (sh0_sh1_p12_p34>>P34_SHIFT) & PE_MASK; }
77 int sh2() const { return (sh2_sh3_p13p24>>SH2_SHIFT) & SH_MASK; }
78 int sh3() const { return (sh2_sh3_p13p24>>SH3_SHIFT) & SH_MASK; }
79 int p13p24() const { return (sh2_sh3_p13p24>>P13P24_SHIFT) & PE_MASK; }
80};
81
82inline
83IntegralKey::IntegralKey(int sh1_, int sh2_, int sh3_, int sh4_,
84 int p12_, int p34_, int p13p24_)
85{
86 sh0_sh1_p12_p34 = (sh1_<<SH0_SHIFT)
87 |(sh2_<<SH1_SHIFT)
88 |(p12_<<P12_SHIFT)
89 |(p34_<<P34_SHIFT);
90 sh2_sh3_p13p24 = (sh3_<<SH2_SHIFT)
91 |(sh4_<<SH3_SHIFT)
92 |(p13p24_<<P13P24_SHIFT);
93}
94
95inline
96IntegralKey::IntegralKey(const IntegralKey& ik)
97{
98 sh0_sh1_p12_p34 = ik.sh0_sh1_p12_p34;
99 sh2_sh3_p13p24 = ik.sh2_sh3_p13p24;
100}
101
102inline int
103compare(const IntegralKey&k1, const IntegralKey&k2)
104{
105 if (k1.sh0_sh1_p12_p34 < k2.sh0_sh1_p12_p34) return -1;
106 else if (k1.sh0_sh1_p12_p34 > k2.sh0_sh1_p12_p34) return 1;
107
108 if (k1.sh2_sh3_p13p24 < k2.sh2_sh3_p13p24) return -1;
109 else if (k1.sh2_sh3_p13p24 > k2.sh2_sh3_p13p24) return 1;
110 else return 0;
111}
112
114 public:
117 int size;
118 public:
119 IntegralLink(IntegralKey& key, int cost, int size);
120 static int size_to_actualsize(int size);
122 int actualsize() const;
123 int hash() const;
124 static int shells_to_hash(int,int,int,int);
125 int cost() const { return costlist.key; }
126 void print();
127
128 // the integrals are squirreled away after this
129 double* buffer() { return (double*)&this[1]; }
130 void* operator new(size_t, int);
131 void operator delete(void*, int);
132 void operator delete(void*);
133};
134
135inline int
136IntegralLink::shells_to_hash(int sh1,int sh2,int sh3,int sh4)
137{
138 return sh1 ^ (sh4<<4) ^ (sh2<<8) ^ (sh3<<12);
139}
140
141inline int
142IntegralLink::hash() const
143{
144 return shells_to_hash(intlist.key.sh0(),
145 intlist.key.sh1(),
146 intlist.key.sh2(),
147 intlist.key.sh3());
148}
149
150inline int
151IntegralLink::size_to_actualsize(int size)
152{
153 return size*sizeof(double) + sizeof(IntegralLink) + sizeof(void*)*2;
154}
155
156inline int
157IntegralLink::actualsize() const
158{
159 return size_to_actualsize(size);
160}
161
163 private:
164 int table_size_;
167 int maxsize_;
168 int currentsize_;
169 int n_integrals_;
170 int n_shellquart_;
171 public:
175 void init(int nbytes);
176 void done();
178 int should_store(int cost, int actualsize);
179 void store(IntegralKey& key, const double *buf,
180 int size, int cost, int actualsize);
181 void print_stats();
182 int table_size() const { return table_size_; }
183};
184
185}
186
187#endif
188
189#endif
190
191// Local Variables:
192// mode: c++
193// c-file-style: "CLJ"
194// End:
Classes which need runtime information about themselves and their relationship to other classes can v...
Definition: class.h:244
Definition: eavlmmap.h:50
Definition: eavlmmap.h:62
Definition: intv3/storage.h:58
Definition: intv3/storage.h:162
A template class that maintains references counts.
Definition: ref.h:332

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