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gpetite.h

00001 //
00002 // gpetite.h --- definition of the generalized petite list class
00003 //
00004 // Copyright (C) 1996 Limit Point Systems, Inc.
00005 //
00006 // Author: Edward Seidl <seidl@janed.com>
00007 // Maintainer: LPS
00008 //
00009 // This file is part of the SC Toolkit.
00010 //
00011 // The SC Toolkit is free software; you can redistribute it and/or modify
00012 // it under the terms of the GNU Library General Public License as published by
00013 // the Free Software Foundation; either version 2, or (at your option)
00014 // any later version.
00015 //
00016 // The SC Toolkit is distributed in the hope that it will be useful,
00017 // but WITHOUT ANY WARRANTY; without even the implied warranty of
00018 // MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
00019 // GNU Library General Public License for more details.
00020 //
00021 // You should have received a copy of the GNU Library General Public License
00022 // along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
00023 // the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
00024 //
00025 // The U.S. Government is granted a limited license as per AL 91-7.
00026 //
00027 
00028 #ifndef _chemistry_qc_basis_gpetite_h
00029 #define _chemistry_qc_basis_gpetite_h
00030 
00031 #ifdef __GNUC__
00032 #pragma interface
00033 #endif
00034 
00035 #include <stdexcept>
00036 
00037 #include <scconfig.h>
00038 #include <util/misc/scint.h>
00039 #include <chemistry/qc/basis/basis.h>
00040 #include <chemistry/qc/basis/petite.h>
00041 
00042 namespace sc {
00043 
00047 class canonical_aaaa {
00048   public:
00049     canonical_aaaa();
00050     canonical_aaaa(const Ref<GaussianBasisSet> bi,
00051                    const Ref<GaussianBasisSet> bj,
00052                    const Ref<GaussianBasisSet> bk,
00053                    const Ref<GaussianBasisSet> bl
00054                    );
00055     sc_int_least64_t offset(int i, int j, int k, int l) {
00056       long ij = (i>j?(((i*long(i+1))>>1)+j):(((j*long(j+1))>>1)+i));
00057       long kl = (k>l?(((k*long(k+1))>>1)+l):(((l*long(l+1))>>1)+k));
00058       sc_int_least64_t
00059           off = (ij>kl?(((ij*sc_int_least64_t(ij+1))>>1)+kl)
00060                  :(((kl*sc_int_least64_t(kl+1))>>1)+ij));
00061       return off;
00062     }
00063 };
00064 
00069 class canonical_aabc {
00070     long nk_, nl_;
00071   public:
00072     canonical_aabc(const Ref<GaussianBasisSet> bi,
00073                    const Ref<GaussianBasisSet> bj,
00074                    const Ref<GaussianBasisSet> bk,
00075                    const Ref<GaussianBasisSet> bl
00076                    );
00077     sc_int_least64_t offset(int i, int j, int k, int l) {
00078       long ij = (i>j?(((i*long(i+1))>>1)+j):(((j*long(j+1))>>1)+i));
00079       return k + nk_*sc_int_least64_t(l + nl_*ij);
00080     }
00081 };
00082 
00087 class canonical_aabb {
00088     long nij_;
00089   public:
00090     canonical_aabb(const Ref<GaussianBasisSet> bi,
00091                    const Ref<GaussianBasisSet> bj,
00092                    const Ref<GaussianBasisSet> bk,
00093                    const Ref<GaussianBasisSet> bl
00094                    );
00095     sc_int_least64_t offset(int i, int j, int k, int l) {
00096       long ij = (i>j?(((i*long(i+1))>>1)+j):(((j*long(j+1))>>1)+i));
00097       long kl = (k>l?(((k*long(k+1))>>1)+l):(((l*long(l+1))>>1)+k));
00098       return ij + nij_*sc_int_least64_t(kl);
00099     }
00100 };
00101 
00105 class canonical_abcd {
00106     int ni_, nj_, nk_;
00107   public:
00108     canonical_abcd(const Ref<GaussianBasisSet> bi,
00109                    const Ref<GaussianBasisSet> bj,
00110                    const Ref<GaussianBasisSet> bk,
00111                    const Ref<GaussianBasisSet> bl
00112                    );
00113     sc_int_least64_t offset(int i, int j, int k, int l) {
00114       return (i + ni_*sc_int_least64_t(j + nj_*long(k + nk_*l)));
00115     }
00116 };
00117 
00124 template <class C4>
00125 class GPetite4: public RefCount {
00126     bool c1_;
00127     int ng_;
00128     C4 c_;
00129     int **shell_map_i_;
00130     int **shell_map_j_;
00131     int **shell_map_k_;
00132     int **shell_map_l_;
00133     Ref<GaussianBasisSet> b1_, b2_, b3_, b4_;
00134   public:
00135     GPetite4(const Ref<GaussianBasisSet> &b1,
00136              const Ref<GaussianBasisSet> &b2,
00137              const Ref<GaussianBasisSet> &b3,
00138              const Ref<GaussianBasisSet> &b4,
00139              const C4& c): c_(c) {
00140       int **atom_map;
00141       b1_ = b1;
00142       b2_ = b2;
00143       b3_ = b3;
00144       b4_ = b4;
00145 
00146       ng_ = b1->molecule()->point_group()->char_table().order();
00147       if (b2->molecule()->point_group()->char_table().order() != ng_
00148           || b3->molecule()->point_group()->char_table().order() != ng_
00149           || b4->molecule()->point_group()->char_table().order() != ng_) {
00150           throw
00151               std::runtime_error("GPetite4: not all point groups are the same");
00152         }
00153       c1_ =  (ng_ == 1);
00154 
00155       atom_map = compute_atom_map(b1);
00156       shell_map_i_ = compute_shell_map(atom_map,b1);
00157       delete_atom_map(atom_map,b1);
00158 
00159       atom_map = compute_atom_map(b2);
00160       shell_map_j_ = compute_shell_map(atom_map,b2);
00161       delete_atom_map(atom_map,b2);
00162 
00163       atom_map = compute_atom_map(b3);
00164       shell_map_k_ = compute_shell_map(atom_map,b3);
00165       delete_atom_map(atom_map,b3);
00166 
00167       atom_map = compute_atom_map(b4);
00168       shell_map_l_ = compute_shell_map(atom_map,b4);
00169       delete_atom_map(atom_map,b4);
00170     }
00171     ~GPetite4() {
00172       delete_shell_map(shell_map_i_,b1_);
00173       delete_shell_map(shell_map_j_,b2_);
00174       delete_shell_map(shell_map_k_,b3_);
00175       delete_shell_map(shell_map_l_,b4_);
00176     }
00177     int in_p4(int i, int j, int k, int l);
00178 };
00179 
00180 template <class C4>
00181 inline int
00182 GPetite4<C4>::in_p4(int i, int j, int k, int l)
00183 {
00184   if (c1_) return 1;
00185 
00186   sc_int_least64_t ijkl = c_.offset(i,j,k,l);
00187   int nijkl = 1;
00188 
00189   for (int g=1; g < ng_; g++) {
00190       int gi = shell_map_i_[i][g];
00191       int gj = shell_map_j_[j][g];
00192       int gk = shell_map_k_[k][g];
00193       int gl = shell_map_l_[l][g];
00194       sc_int_least64_t gijkl = c_.offset(gi,gj,gk,gl);
00195 
00196       if (gijkl > ijkl) return 0;
00197       else if (gijkl == ijkl) nijkl++;
00198   }
00199 
00200   return ng_/nijkl;
00201 }
00202 
00203 }
00204 
00205 
00206 
00207 #endif
00208 
00209 // Local Variables:
00210 // mode: c++
00211 // c-file-style: "ETS"
00212 // End:

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