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# sobasis.h

    00001 //
    00002 // sobasis.h --- definition of the Integral class
    00003 //
    00004 // Copyright (C) 1998 Limit Point Systems, Inc.
    00005 //
    00006 // Author: Curtis Janssen <cljanss@limitpt.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_sobasis_h
    00029 #define _chemistry_qc_basis_sobasis_h
    00030
    00031 #ifdef __GNUC__
    00032 #pragma interface
    00033 #endif
    00034
    00035 #include <chemistry/qc/basis/basis.h>
    00036
    00037 namespace sc {
    00038
    00041 class SOTransformFunction {
    00042   public:
    00044     double coef;
    00046     int aofunc;
    00048     int sofunc;
    00050     int irrep;
    00051 };
    00052
    00056 class SOTransformShell {
    00057   public:
    00059     int aoshell;
    00061     int nfunc;
    00063     SOTransformFunction *func;
    00064     SOTransformShell();
    00065     ~SOTransformShell();
    00067     void add_func(int irrep, double coef, int aofunc, int sofunc);
    00068 };
    00069
    00073 class SOTransform {
    00074   public:
    00075     int naoshell_allocated;
    00077     int naoshell;
    00079     SOTransformShell *aoshell;
    00080     SOTransform();
    00081     ~SOTransform();
    00082     void set_naoshell(int n);
    00084     void add_transform(int aoshell, int irrep,
    00085                        double coef, int aofunc, int sofunc);
    00086 };
    00087
    00090 class SOBasis : public RefCount {
    00091   protected:
    00092     Ref<GaussianBasisSet> basis_;
    00093     int nshell_;
    00094     int nirrep_;
    00095     int *ncomp_;
    00096     int **nfunc_;
    00097     int *naofunc_;
    00098     int **funcoff_;
    00099
    00100     int *nfunc_in_irrep_;
    00101     int *func_;
    00102     int *irrep_;
    00103     int *func_within_irrep_;
    00104
    00105     SOTransform *trans_;
    00106
    00107   public:
    00109     SOBasis(const Ref<GaussianBasisSet> &, const Ref<Integral>&);
    00110     ~SOBasis();
    00111
    00113     int nshell() const { return nshell_; }
    00115     int nirrep() const { return nirrep_; }
    00116     int ncomponent(int iirrep) const { return ncomp_[iirrep]; }
    00118     int nfunction_in_irrep(int irrep) const { return nfunc_in_irrep_[irrep]; }
    00120     int function_offset_for_irrep(int irrep) const;
    00122     int nfunction(int ishell) const;
    00125     int naofunction(int ishell) const { return naofunc_[ishell]; }
    00127     int nfunction(int ishell, int iirrep) const;
    00130     int max_nfunction_in_shell() const;
    00134     int function_offset_within_shell(int ishell, int iirrep) const;
    00135
    00138     int function(int ishell);
    00139
    00141     int irrep(int ishell, int ifunc) const;
    00143     int function_within_irrep(int ishell, int ifunc) const;
    00144
    00146     const SOTransform &trans(int i) const { return trans_[i]; }
    00147
    00148     void print(std::ostream &o=ExEnv::out0()) const;
    00149 };
    00150
    00151
    00152 inline int
    00153 SOBasis::function(int ishell)
    00154 {
    00155   return func_[ishell];
    00156 }
    00157
    00158 inline int
    00159 SOBasis::irrep(int ishell, int ifunc) const
    00160 {
    00161   return irrep_[func_[ishell]+ifunc];
    00162 }
    00163
    00164 inline int
    00165 SOBasis::function_offset_for_irrep(int irrep) const
    00166 {
    00167   int r = 0;
    00168   for (int i=0; i<irrep; i++) {
    00169       r += nfunc_in_irrep_[i];
    00170     }
    00171   return r;
    00172 }
    00173
    00174 inline int
    00175 SOBasis::function_within_irrep(int ishell, int ifunc) const
    00176 {
    00177   return func_within_irrep_[func_[ishell]+ifunc];
    00178 }
    00179
    00180 inline int
    00181 SOBasis::nfunction(int ishell, int iirrep) const
    00182 {
    00183   return nfunc_[ishell][iirrep];
    00184 }
    00185
    00186 inline int
    00187 SOBasis::function_offset_within_shell(int ishell, int iirrep) const
    00188 {
    00189   return funcoff_[ishell][iirrep];
    00190 }
    00191
    00192 }
    00193
    00194 #endif
    00195
    00196 // Local Variables:
    00197 // mode: c++
    00198 // c-file-style: "CLJ"
    00199 // End: