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# petite.h

    00001 //
    00002 // petite.h --- definition of the PetiteList 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_petite_h
    00029 #define _chemistry_qc_basis_petite_h
    00030
    00031 #ifdef __GNUC__
    00032 #pragma interface
    00033 #endif
    00034
    00035 #include <iostream>
    00036
    00037 #include <util/misc/scint.h>
    00038 #include <util/ref/ref.h>
    00039 #include <util/container/array.h>
    00040 #include <math/scmat/blocked.h>
    00041 #include <math/scmat/offset.h>
    00042 #include <chemistry/molecule/molecule.h>
    00043 #include <chemistry/qc/basis/gaussbas.h>
    00044 #include <chemistry/qc/basis/integral.h>
    00045
    00046 // //////////////////////////////////////////////////////////////////////////
    00047
    00048 namespace sc {
    00049
    00050 inline sc_int_least64_t
    00051 ij_offset64(sc_int_least64_t i, sc_int_least64_t j)
    00052 {
    00053   return (i>j) ? (((i*(i+1)) >> 1) + j) : (((j*(j+1)) >> 1) + i);
    00054 }
    00055
    00056 inline sc_int_least64_t
    00057 i_offset64(sc_int_least64_t i)
    00058 {
    00059   return ((i*(i+1)) >> 1);
    00060 }
    00061
    00062 // //////////////////////////////////////////////////////////////////////////
    00063
    00064 struct contribution {
    00065     int bfn;
    00066     double coef;
    00067
    00068     contribution();
    00069     contribution(int b, double c);
    00070     ~contribution();
    00071 };
    00072
    00073 struct SO {
    00074     int len;
    00075     int length;
    00076     contribution *cont;
    00077
    00078     SO();
    00079     SO(int);
    00080     ~SO();
    00081
    00082     SO& operator=(const SO&);
    00083
    00084     void set_length(int);
    00085     void reset_length(int);
    00086
    00087     // is this equal to so to within a sign
    00088     int equiv(const SO& so);
    00089 };
    00090
    00091 struct SO_block {
    00092     int len;
    00093     SO *so;
    00094
    00095     SO_block();
    00096     SO_block(int);
    00097     ~SO_block();
    00098
    00099     void set_length(int);
    00100     void reset_length(int);
    00101
    00102     int add(SO& s, int i);
    00103     void print(const char *title);
    00104 };
    00105
    00106 // //////////////////////////////////////////////////////////////////////////
    00107 // this should only be used from within a SymmGaussianBasisSet
    00108
    00109 class PetiteList : public RefCount {
    00110   private:
    00111     int natom_;
    00112     int nshell_;
    00113     int ng_;
    00114     int nirrep_;
    00115     int nblocks_;
    00116     int c1_;
    00117
    00118     Ref<GaussianBasisSet> gbs_;
    00119     Ref<Integral> ints_;
    00120
    00121     char *p1_;        // p1[n] is 1 if shell n is in the group P1
    00122     int **atom_map_;  // atom_map[n][g] is the atom that symop g maps atom n
    00123                       // into
    00124     int **shell_map_; // shell_map[n][g] is the shell that symop g maps shell n
    00125                       // into
    00126     char *lamij_;     // see Dupuis & King, IJQC 11,613,(1977)
    00127
    00128     int *nbf_in_ir_;
    00129
    00130     void init();
    00131
    00132   public:
    00133     PetiteList(const Ref<GaussianBasisSet>&, const Ref<Integral>&);
    00134     ~PetiteList();
    00135
    00136     int nirrep() const { return nirrep_; }
    00137     int order() const { return ng_; }
    00138     int atom_map(int n, int g) const { return (c1_) ? n : atom_map_[n][g]; }
    00139     int shell_map(int n, int g) const { return (c1_) ? n : shell_map_[n][g]; }
    00140     int lambda(int ij) const { return (c1_) ? 1 : (int) lamij_[ij]; }
    00141     int lambda(int i, int j) const
    00142                           { return (c1_) ? 1 : (int) lamij_[ij_offset(i,j)]; }
    00143
    00144     int in_p1(int n) const { return (c1_) ? 1 : (int) p1_[n]; }
    00145     int in_p2(int ij) const { return (c1_) ? 1 : (int) lamij_[ij]; }
    00146     int in_p4(int ij, int kl, int i, int j, int k, int l) const;
    00147
    00148     int nfunction(int i) const
    00149                             { return (c1_) ? gbs_->nbasis() : nbf_in_ir_[i]; }
    00150
    00151     int nblocks() const { return nblocks_; }
    00152
    00153     void print(std::ostream& =ExEnv::out0(), int verbose=1);
    00154
    00155     // these return blocked dimensions
    00156     RefSCDimension AO_basisdim();
    00157     RefSCDimension SO_basisdim();
    00158
    00159     // return the basis function rotation matrix R(g)
    00160     RefSCMatrix r(int g);
    00161
    00162     // return information about the transformation from AOs to SOs
    00163     SO_block * aotoso_info();
    00164     RefSCMatrix aotoso();
    00165     RefSCMatrix sotoao();
    00166
    00167     // given a skeleton matrix, form the symmetrized matrix in the SO basis
    00168     void symmetrize(const RefSymmSCMatrix& skel, const RefSymmSCMatrix& sym);
    00169
    00170     // transform a matrix from AO->SO or SO->AO.
    00171     // this can take either a blocked or non-blocked AO basis matrix.
    00172     RefSymmSCMatrix to_SO_basis(const RefSymmSCMatrix&);
    00173
    00174     // this returns a non-blocked AO basis matrix.
    00175     RefSymmSCMatrix to_AO_basis(const RefSymmSCMatrix&);
    00176
    00177     // these two are just for eigenvectors
    00178     // returns non-blocked AO basis eigenvectors
    00179     RefSCMatrix evecs_to_AO_basis(const RefSCMatrix&);
    00180     // returns blocked SO basis eigenvectors
    00181     RefSCMatrix evecs_to_SO_basis(const RefSCMatrix&);
    00182 };
    00183
    00184 inline int
    00185 PetiteList::in_p4(int ij, int kl, int i, int j, int k, int l) const
    00186 {
    00187   if (c1_)
    00188     return 1;
    00189
    00190   sc_int_least64_t ijkl = i_offset64(ij)+kl;
    00191   int nijkl=0;
    00192
    00193   for (int g=0; g < ng_; g++) {
    00194     int gij = ij_offset(shell_map_[i][g],shell_map_[j][g]);
    00195     int gkl = ij_offset(shell_map_[k][g],shell_map_[l][g]);
    00196     sc_int_least64_t gijkl = ij_offset64(gij,gkl);
    00197
    00198     if (gijkl > ijkl)
    00199       return 0;
    00200     else if (gijkl == ijkl)
    00201       nijkl++;
    00202   }
    00203
    00204   return ng_/nijkl;
    00205 }
    00206
    00207 }
    00208
    00209 #endif
    00210
    00211 // Local Variables:
    00212 // mode: c++
    00213 // c-file-style: "ETS"
    00214 // End: