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gpetite.h
1 //
2 // gpetite.h --- definition of the generalized petite list class
3 //
4 // Copyright (C) 1996 Limit Point Systems, Inc.
5 //
6 // Author: Edward Seidl <seidl@janed.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_basis_gpetite_h
29 #define _chemistry_qc_basis_gpetite_h
30
31 #ifdef __GNUC__
32 #pragma interface
33 #endif
34
35 #include <stdexcept>
36
37 #include <scconfig.h>
38 #include <util/misc/scint.h>
39 #include <chemistry/qc/basis/basis.h>
40 #include <chemistry/qc/basis/petite.h>
41
42 namespace sc {
43
47 class canonical_aaaa {
48 public:
49 canonical_aaaa();
50 canonical_aaaa(const Ref<GaussianBasisSet> bi,
51 const Ref<GaussianBasisSet> bj,
52 const Ref<GaussianBasisSet> bk,
53 const Ref<GaussianBasisSet> bl
54 );
55 sc_int_least64_t offset(int i, int j, int k, int l) {
56 long ij = (i>j?(((i*long(i+1))>>1)+j):(((j*long(j+1))>>1)+i));
57 long kl = (k>l?(((k*long(k+1))>>1)+l):(((l*long(l+1))>>1)+k));
58 sc_int_least64_t
59 off = (ij>kl?(((ij*sc_int_least64_t(ij+1))>>1)+kl)
60 :(((kl*sc_int_least64_t(kl+1))>>1)+ij));
61 return off;
62 }
63 };
64
69 class canonical_aabc {
70 long nk_, nl_;
71 public:
72 canonical_aabc(const Ref<GaussianBasisSet> bi,
73 const Ref<GaussianBasisSet> bj,
74 const Ref<GaussianBasisSet> bk,
75 const Ref<GaussianBasisSet> bl
76 );
77 sc_int_least64_t offset(int i, int j, int k, int l) {
78 long ij = (i>j?(((i*long(i+1))>>1)+j):(((j*long(j+1))>>1)+i));
79 return k + nk_*sc_int_least64_t(l + nl_*ij);
80 }
81 };
82
87 class canonical_aabb {
88 long nij_;
89 public:
90 canonical_aabb(const Ref<GaussianBasisSet> bi,
91 const Ref<GaussianBasisSet> bj,
92 const Ref<GaussianBasisSet> bk,
93 const Ref<GaussianBasisSet> bl
94 );
95 sc_int_least64_t offset(int i, int j, int k, int l) {
96 long ij = (i>j?(((i*long(i+1))>>1)+j):(((j*long(j+1))>>1)+i));
97 long kl = (k>l?(((k*long(k+1))>>1)+l):(((l*long(l+1))>>1)+k));
98 return ij + nij_*sc_int_least64_t(kl);
99 }
100 };
101
105 class canonical_abcd {
106 int ni_, nj_, nk_;
107 public:
108 canonical_abcd(const Ref<GaussianBasisSet> bi,
109 const Ref<GaussianBasisSet> bj,
110 const Ref<GaussianBasisSet> bk,
111 const Ref<GaussianBasisSet> bl
112 );
113 sc_int_least64_t offset(int i, int j, int k, int l) {
114 return (i + ni_*sc_int_least64_t(j + nj_*long(k + nk_*l)));
115 }
116 };
117
120 class GenPetite4: public RefCount {
121 protected:
122 bool c1_;
123 int ng_;
124 int **shell_map_i_;
125 int **shell_map_j_;
126 int **shell_map_k_;
127 int **shell_map_l_;
128 Ref<GaussianBasisSet> b1_, b2_, b3_, b4_;
129 public:
130 GenPetite4(const Ref<GaussianBasisSet> &b1,
131 const Ref<GaussianBasisSet> &b2,
132 const Ref<GaussianBasisSet> &b3,
133 const Ref<GaussianBasisSet> &b4);
134 ~GenPetite4();
135 virtual int in_p4(int i, int j, int k, int l) = 0;
136 };
137
140 extern Ref<GenPetite4>
141 construct_gpetite(const Ref<GaussianBasisSet> &b1,
142 const Ref<GaussianBasisSet> &b2,
143 const Ref<GaussianBasisSet> &b3,
144 const Ref<GaussianBasisSet> &b4);
145
152 template <class C4>
153 class GPetite4: public GenPetite4 {
154 C4 c_;
155 public:
156 GPetite4(const Ref<GaussianBasisSet> &b1,
157 const Ref<GaussianBasisSet> &b2,
158 const Ref<GaussianBasisSet> &b3,
159 const Ref<GaussianBasisSet> &b4,
160 const C4& c);
161 ~GPetite4();
162 int in_p4(int i, int j, int k, int l);
163 };
164
165 template <class C4>
166 inline int
167 GPetite4<C4>::in_p4(int i, int j, int k, int l)
168 {
169 if (c1_) return 1;
170
171 sc_int_least64_t ijkl = c_.offset(i,j,k,l);
172 int nijkl = 1;
173
174 for (int g=1; g < ng_; g++) {
175 int gi = shell_map_i_[i][g];
176 int gj = shell_map_j_[j][g];
177 int gk = shell_map_k_[k][g];
178 int gl = shell_map_l_[l][g];
179 sc_int_least64_t gijkl = c_.offset(gi,gj,gk,gl);
180
181 if (gijkl > ijkl) return 0;
182 else if (gijkl == ijkl) nijkl++;
183 }
184
185 return ng_/nijkl;
186 }
187
188 }
189
190
191
192 #endif
193
194 // Local Variables:
195 // mode: c++
196 // c-file-style: "ETS"
197 // End: