1 //
2 // store.cc
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 #ifdef __GNUC__
29 #pragma implementation
30 #endif
31
32 #include <stdlib.h>
33 #include <chemistry/qc/intv3/macros.h>
34 #include <chemistry/qc/intv3/flags.h>
35 #include <chemistry/qc/intv3/types.h>
36
37 #include <chemistry/qc/intv3/storage.h>
38 #include <chemistry/qc/intv3/int2e.h>
39
40 using namespace sc;
41
42 void
init_storage(int size)43 Int2eV3::init_storage(int size)
44 {
45 storer = new IntegralStorer();
46 storer->init(size);
47 if (size) int_integral_storage = size;
48 else int_integral_storage = 0;
49 }
50
51 void
done_storage()52 Int2eV3::done_storage()
53 {
54 if (storer.nonnull()) {
55 storer->done();
56 }
57 int_integral_storage = 0;
58 }
59
60 int
int_have_stored_integral(int sh1,int sh2,int sh3,int sh4,int p12,int p34,int p13p24)61 Int2eV3::int_have_stored_integral(int sh1,int sh2,int sh3,int sh4,
62 int p12,int p34,int p13p24)
63 {
64 IntegralKey key(sh1,sh2,sh3,sh4,p12,p34,p13p24);
65 IntegralLink *integral = storer->find(key);
66
67 if (!integral) return 0;
68
69 #if PRINT_STORED
70 if (sh1 != integral->intlist.key.sh0()
71 ||sh2 != integral->intlist.key.sh1()
72 ||sh3 != integral->intlist.key.sh2()
73 ||sh4 != integral->intlist.key.sh3()
74 ||p12 != integral->intlist.key.p12()
75 ||p34 != integral->intlist.key.p34()
76 ||p13p24 != integral->intlist.key.p13p24()) {
77 ExEnv::outn() << scprintf("!!!!! SHELL INFO INCONSISTENCY\n");
78 abort();
79 }
80 ExEnv::outn() << scprintf("===== %d %d %d %d, %d %d %d size %5d cost %7d at 0x%x slot %5d\n",
81 sh1, sh2, sh3, sh4,
82 p12, p34, p13p24,
83 integral->size, integral->costlist.key,
84 integral, integral->hash()%storer->table_size());
85 #endif
86
87 int i;
88 double *buffer = integral->buffer();
89 for (i=0; i<integral->size; i++) {
90 int_buffer[i] = buffer[i];
91 }
92
93 return 1;
94 }
95
96 void
int_store_integral(int sh1,int sh2,int sh3,int sh4,int p12,int p34,int p13p24,int size)97 Int2eV3::int_store_integral(int sh1,int sh2,int sh3,int sh4,
98 int p12,int p34,int p13p24,
99 int size)
100 {
101 // the cost of the integral is the time to evaluate it
102 // times the number of times it is needed
103 // divided by the amount of memory required to store it
104 int cost;
105 if (int_Qvec) cost = erep_4bound(sh1,sh2,sh3,sh4) + 30;
106 else cost = 1;
107 if (cost <= 0) return;
108 cost *= int_shell1->nprimitive()
109 * int_shell2->nprimitive()
110 * int_shell3->nprimitive()
111 * int_shell4->nprimitive()
112 * size
113 * 1024; // the 1024 is arbitrary
114 int actualsize = IntegralLink::size_to_actualsize(size);
115 cost /= actualsize;
116
117 if (storer->should_store(cost, actualsize)) {
118 IntegralKey key(sh1,sh2,sh3,sh4,p12,p34,p13p24);
119 storer->store(key,int_buffer,size,cost,actualsize);
120 }
121 }
122
123 /////////////////////////////////////////////////////////////////////////////
124
125 // Local Variables:
126 // mode: c++
127 // c-file-style: "CLJ"
128 // End:
129